Entering Gaussian System, Link 0=g09 Input=Zn_root3_1.com Output=Zn_root3_1.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-14916.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 14920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: AS64L-G09RevD.01 24-Apr-2013 14-Nov-2015 ****************************************** %mem=1000MW ---------------------------------------------------------------------- # td(root=3) opt(modred) ucam-b3lyp/6-31g(d) geom=(modredundant,connec tivity) ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-40,116=2/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,107=3/1; 9/8=3,15=2,42=1,70=2/14; 10/5=4/2; 6/7=2,8=2,9=2,10=2/1; 7/12=6,13=5,14=3/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-40,116=2/1,2,8,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=1,10=2,107=3/1; 9/8=3,15=2,42=1,49=4,70=2/14; 10/5=4/2; 7/12=6,13=5,14=3/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.1321 0.1435 -0.18289 C 2.49233 -0.20354 -0.14626 C 3.50698 0.74145 -0.12417 C 3.20273 2.12856 -0.13727 C 1.87497 2.49694 -0.17685 C 0.84058 1.54192 -0.20385 H 2.73963 -1.25848 -0.13511 H 1.64023 3.55408 -0.19128 O 4.13746 3.09405 -0.11455 H 5.03809 2.67472 -0.09016 O 0.23572 -0.82189 -0.19616 C 4.90021 0.32693 -0.08568 C 7.03357 0.26941 -0.0283 C 6.56843 -1.04292 -0.03721 C 8.40118 0.52743 0.00765 C 7.39242 -2.15215 -0.01231 C 9.24909 -0.56979 0.03333 H 8.77805 1.54372 0.01476 C 8.75532 -1.88364 0.0235 H 6.99964 -3.16188 -0.02066 H 10.32195 -0.41223 0.06147 H 9.45604 -2.71148 0.04414 C -0.5125 2.01775 -0.25606 C -2.12237 3.4905 -0.27003 C -2.67073 2.21902 -0.34485 C -2.87731 4.646 -0.25096 C -4.04834 2.02191 -0.42536 C -4.25473 4.45669 -0.3074 H -2.42728 5.62961 -0.19398 C -4.82329 3.1787 -0.39156 H -4.90789 5.32197 -0.29018 H -5.90428 3.09079 -0.44751 N 5.9302 1.11575 -0.06009 O -0.75752 3.34877 -0.22451 O 5.19754 -0.99848 -0.07383 Zn -1.66204 -0.64251 -0.05642 N -1.62184 1.31159 -0.32717 C -4.65108 0.65829 -0.65279 H -4.51391 0.38223 -1.70493 H -5.73695 0.70146 -0.47802 N -4.04312 -0.42555 0.14306 C -4.47499 -1.73678 -0.34975 H -5.54381 -1.74409 -0.60489 H -4.3391 -2.46542 0.45687 C -4.27104 -0.27212 1.57861 H -4.15738 0.79048 1.81888 H -5.29368 -0.55392 1.8697 C -3.65051 -2.20282 -1.5308 C -4.18217 -2.96226 -2.56122 N -2.34545 -1.89727 -1.49439 C -3.3356 -3.4241 -3.56327 H -5.24231 -3.1907 -2.57664 C -1.52482 -2.34113 -2.45434 C -1.98301 -3.11385 -3.50898 H -3.73168 -4.01934 -4.37942 H -0.48294 -2.05715 -2.3446 H -1.29296 -3.45698 -4.27053 C -3.26739 -1.05475 2.40031 C -3.55694 -1.49305 3.68485 N -2.06169 -1.26159 1.85241 C -2.5679 -2.13808 4.41695 H -4.54269 -1.32497 4.10514 C -1.10293 -1.8794 2.55583 C -1.31616 -2.33329 3.84591 H -2.77433 -2.48538 5.42396 H -0.15132 -1.99129 2.04542 H -0.51881 -2.82874 4.38691 The following ModRedundant input section has been read: B 9 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 estimate D2E/DX2 ! ! R2 R(1,6) 1.4286 estimate D2E/DX2 ! ! R3 R(1,11) 1.3174 estimate D2E/DX2 ! ! R4 R(2,3) 1.3867 estimate D2E/DX2 ! ! R5 R(2,7) 1.0836 estimate D2E/DX2 ! ! R6 R(3,4) 1.4201 estimate D2E/DX2 ! ! R7 R(3,12) 1.4541 estimate D2E/DX2 ! ! R8 R(4,5) 1.3785 estimate D2E/DX2 ! ! R9 R(4,9) 1.344 estimate D2E/DX2 ! ! R10 R(5,6) 1.4081 estimate D2E/DX2 ! ! R11 R(5,8) 1.083 estimate D2E/DX2 ! ! R12 R(6,23) 1.4353 estimate D2E/DX2 ! ! R13 R(9,10) 0.9938 Frozen ! ! R14 R(11,36) 1.9113 estimate D2E/DX2 ! ! R15 R(12,33) 1.2976 estimate D2E/DX2 ! ! R16 R(12,35) 1.3584 estimate D2E/DX2 ! ! R17 R(13,14) 1.3923 estimate D2E/DX2 ! ! R18 R(13,15) 1.3922 estimate D2E/DX2 ! ! R19 R(13,33) 1.3909 estimate D2E/DX2 ! ! R20 R(14,16) 1.382 estimate D2E/DX2 ! ! R21 R(14,35) 1.3721 estimate D2E/DX2 ! ! R22 R(15,17) 1.3869 estimate D2E/DX2 ! ! R23 R(15,18) 1.0839 estimate D2E/DX2 ! ! R24 R(16,19) 1.3896 estimate D2E/DX2 ! ! R25 R(16,20) 1.0835 estimate D2E/DX2 ! ! R26 R(17,19) 1.4036 estimate D2E/DX2 ! ! R27 R(17,21) 1.0847 estimate D2E/DX2 ! ! R28 R(19,22) 1.0848 estimate D2E/DX2 ! ! R29 R(23,34) 1.3537 estimate D2E/DX2 ! ! R30 R(23,37) 1.3169 estimate D2E/DX2 ! ! R31 R(24,25) 1.3867 estimate D2E/DX2 ! ! R32 R(24,26) 1.3804 estimate D2E/DX2 ! ! R33 R(24,34) 1.3729 estimate D2E/DX2 ! ! R34 R(25,27) 1.394 estimate D2E/DX2 ! ! R35 R(25,37) 1.3871 estimate D2E/DX2 ! ! R36 R(26,28) 1.3915 estimate D2E/DX2 ! ! R37 R(26,29) 1.0832 estimate D2E/DX2 ! ! R38 R(27,30) 1.3928 estimate D2E/DX2 ! ! R39 R(27,38) 1.5081 estimate D2E/DX2 ! ! R40 R(28,30) 1.4013 estimate D2E/DX2 ! ! R41 R(28,31) 1.0843 estimate D2E/DX2 ! ! R42 R(30,32) 1.086 estimate D2E/DX2 ! ! R43 R(36,37) 1.9732 estimate D2E/DX2 ! ! R44 R(36,50) 2.0271 estimate D2E/DX2 ! ! R45 R(36,60) 2.0461 estimate D2E/DX2 ! ! R46 R(38,39) 1.0964 estimate D2E/DX2 ! ! R47 R(38,40) 1.1007 estimate D2E/DX2 ! ! R48 R(38,41) 1.4757 estimate D2E/DX2 ! ! R49 R(41,42) 1.4659 estimate D2E/DX2 ! ! R50 R(41,45) 1.4616 estimate D2E/DX2 ! ! R51 R(42,43) 1.0989 estimate D2E/DX2 ! ! R52 R(42,44) 1.0955 estimate D2E/DX2 ! ! R53 R(42,48) 1.5139 estimate D2E/DX2 ! ! R54 R(45,46) 1.0953 estimate D2E/DX2 ! ! R55 R(45,47) 1.1 estimate D2E/DX2 ! ! R56 R(45,58) 1.5149 estimate D2E/DX2 ! ! R57 R(48,49) 1.3861 estimate D2E/DX2 ! ! R58 R(48,50) 1.3408 estimate D2E/DX2 ! ! R59 R(49,51) 1.3907 estimate D2E/DX2 ! ! R60 R(49,52) 1.0846 estimate D2E/DX2 ! ! R61 R(50,53) 1.3386 estimate D2E/DX2 ! ! R62 R(51,54) 1.3888 estimate D2E/DX2 ! ! R63 R(51,55) 1.085 estimate D2E/DX2 ! ! R64 R(53,54) 1.3854 estimate D2E/DX2 ! ! R65 R(53,56) 1.0854 estimate D2E/DX2 ! ! R66 R(54,57) 1.0835 estimate D2E/DX2 ! ! R67 R(58,59) 1.3878 estimate D2E/DX2 ! ! R68 R(58,60) 1.3404 estimate D2E/DX2 ! ! R69 R(59,61) 1.3893 estimate D2E/DX2 ! ! R70 R(59,62) 1.0847 estimate D2E/DX2 ! ! R71 R(60,63) 1.34 estimate D2E/DX2 ! ! R72 R(61,64) 1.3896 estimate D2E/DX2 ! ! R73 R(61,65) 1.085 estimate D2E/DX2 ! ! R74 R(63,64) 1.3841 estimate D2E/DX2 ! ! R75 R(63,66) 1.0856 estimate D2E/DX2 ! ! R76 R(64,67) 1.0835 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1003 estimate D2E/DX2 ! ! A2 A(2,1,11) 118.5689 estimate D2E/DX2 ! ! A3 A(6,1,11) 125.3308 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7337 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.5115 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.7547 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.5777 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.4786 estimate D2E/DX2 ! ! A9 A(4,3,12) 118.9437 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.881 estimate D2E/DX2 ! ! A11 A(3,4,9) 123.5386 estimate D2E/DX2 ! ! A12 A(5,4,9) 118.5803 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.7941 estimate D2E/DX2 ! ! A14 A(4,5,8) 118.0354 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.17 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9111 estimate D2E/DX2 ! ! A17 A(1,6,23) 121.1597 estimate D2E/DX2 ! ! A18 A(5,6,23) 117.929 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.1219 estimate D2E/DX2 ! ! A20 A(1,11,36) 127.3045 estimate D2E/DX2 ! ! A21 A(3,12,33) 125.9988 estimate D2E/DX2 ! ! A22 A(3,12,35) 119.2155 estimate D2E/DX2 ! ! A23 A(33,12,35) 114.7857 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.2001 estimate D2E/DX2 ! ! A25 A(14,13,33) 107.9596 estimate D2E/DX2 ! ! A26 A(15,13,33) 131.8403 estimate D2E/DX2 ! ! A27 A(13,14,16) 123.8618 estimate D2E/DX2 ! ! A28 A(13,14,35) 107.6633 estimate D2E/DX2 ! ! A29 A(16,14,35) 128.4749 estimate D2E/DX2 ! ! A30 A(13,15,17) 117.0276 estimate D2E/DX2 ! ! A31 A(13,15,18) 121.0301 estimate D2E/DX2 ! ! A32 A(17,15,18) 121.9423 estimate D2E/DX2 ! ! A33 A(14,16,19) 115.4775 estimate D2E/DX2 ! ! A34 A(14,16,20) 122.1212 estimate D2E/DX2 ! ! A35 A(19,16,20) 122.4013 estimate D2E/DX2 ! ! A36 A(15,17,19) 121.6914 estimate D2E/DX2 ! ! A37 A(15,17,21) 119.3567 estimate D2E/DX2 ! ! A38 A(19,17,21) 118.9519 estimate D2E/DX2 ! ! A39 A(16,19,17) 121.7416 estimate D2E/DX2 ! ! A40 A(16,19,22) 119.1163 estimate D2E/DX2 ! ! A41 A(17,19,22) 119.1421 estimate D2E/DX2 ! ! A42 A(6,23,34) 119.7189 estimate D2E/DX2 ! ! A43 A(6,23,37) 128.1932 estimate D2E/DX2 ! ! A44 A(34,23,37) 112.0867 estimate D2E/DX2 ! ! A45 A(25,24,26) 123.5041 estimate D2E/DX2 ! ! A46 A(25,24,34) 107.4725 estimate D2E/DX2 ! ! A47 A(26,24,34) 129.0233 estimate D2E/DX2 ! ! A48 A(24,25,27) 121.5721 estimate D2E/DX2 ! ! A49 A(24,25,37) 107.4652 estimate D2E/DX2 ! ! A50 A(27,25,37) 130.9621 estimate D2E/DX2 ! ! A51 A(24,26,28) 115.2728 estimate D2E/DX2 ! ! A52 A(24,26,29) 122.2513 estimate D2E/DX2 ! ! A53 A(28,26,29) 122.4758 estimate D2E/DX2 ! ! A54 A(25,27,30) 115.5328 estimate D2E/DX2 ! ! A55 A(25,27,38) 122.1093 estimate D2E/DX2 ! ! A56 A(30,27,38) 122.158 estimate D2E/DX2 ! ! A57 A(26,28,30) 121.8798 estimate D2E/DX2 ! ! A58 A(26,28,31) 119.1492 estimate D2E/DX2 ! ! A59 A(30,28,31) 118.9705 estimate D2E/DX2 ! ! A60 A(27,30,28) 122.221 estimate D2E/DX2 ! ! A61 A(27,30,32) 119.0355 estimate D2E/DX2 ! ! A62 A(28,30,32) 118.7367 estimate D2E/DX2 ! ! A63 A(12,33,13) 105.083 estimate D2E/DX2 ! ! A64 A(23,34,24) 106.2988 estimate D2E/DX2 ! ! A65 A(12,35,14) 104.5084 estimate D2E/DX2 ! ! A66 A(11,36,37) 93.5939 estimate D2E/DX2 ! ! A67 A(11,36,50) 102.99 estimate D2E/DX2 ! ! A68 A(11,36,60) 103.5177 estimate D2E/DX2 ! ! A69 A(37,36,50) 121.5022 estimate D2E/DX2 ! ! A70 A(37,36,60) 115.571 estimate D2E/DX2 ! ! A71 A(50,36,60) 114.1191 estimate D2E/DX2 ! ! A72 A(23,37,25) 106.6715 estimate D2E/DX2 ! ! A73 A(23,37,36) 122.7368 estimate D2E/DX2 ! ! A74 A(25,37,36) 129.3628 estimate D2E/DX2 ! ! A75 A(27,38,39) 108.8072 estimate D2E/DX2 ! ! A76 A(27,38,40) 109.5652 estimate D2E/DX2 ! ! A77 A(27,38,41) 114.7141 estimate D2E/DX2 ! ! A78 A(39,38,40) 106.5996 estimate D2E/DX2 ! ! A79 A(39,38,41) 106.3238 estimate D2E/DX2 ! ! A80 A(40,38,41) 110.4632 estimate D2E/DX2 ! ! A81 A(38,41,42) 110.7503 estimate D2E/DX2 ! ! A82 A(38,41,45) 112.8517 estimate D2E/DX2 ! ! A83 A(42,41,45) 112.2195 estimate D2E/DX2 ! ! A84 A(41,42,43) 111.7509 estimate D2E/DX2 ! ! A85 A(41,42,44) 108.113 estimate D2E/DX2 ! ! A86 A(41,42,48) 112.16 estimate D2E/DX2 ! ! A87 A(43,42,44) 106.6903 estimate D2E/DX2 ! ! A88 A(43,42,48) 110.2756 estimate D2E/DX2 ! ! A89 A(44,42,48) 107.5855 estimate D2E/DX2 ! ! A90 A(41,45,46) 107.5235 estimate D2E/DX2 ! ! A91 A(41,45,47) 112.21 estimate D2E/DX2 ! ! A92 A(41,45,58) 112.0359 estimate D2E/DX2 ! ! A93 A(46,45,47) 106.6757 estimate D2E/DX2 ! ! A94 A(46,45,58) 108.2667 estimate D2E/DX2 ! ! A95 A(47,45,58) 109.8798 estimate D2E/DX2 ! ! A96 A(42,48,49) 122.6656 estimate D2E/DX2 ! ! A97 A(42,48,50) 116.0241 estimate D2E/DX2 ! ! A98 A(49,48,50) 121.2239 estimate D2E/DX2 ! ! A99 A(48,49,51) 118.9542 estimate D2E/DX2 ! ! A100 A(48,49,52) 120.0602 estimate D2E/DX2 ! ! A101 A(51,49,52) 120.9854 estimate D2E/DX2 ! ! A102 A(36,50,48) 119.2385 estimate D2E/DX2 ! ! A103 A(36,50,53) 120.4815 estimate D2E/DX2 ! ! A104 A(48,50,53) 120.1089 estimate D2E/DX2 ! ! A105 A(49,51,54) 119.3741 estimate D2E/DX2 ! ! A106 A(49,51,55) 120.1291 estimate D2E/DX2 ! ! A107 A(54,51,55) 120.4966 estimate D2E/DX2 ! ! A108 A(50,53,54) 121.8768 estimate D2E/DX2 ! ! A109 A(50,53,56) 115.4153 estimate D2E/DX2 ! ! A110 A(54,53,56) 122.7074 estimate D2E/DX2 ! ! A111 A(51,54,53) 118.4558 estimate D2E/DX2 ! ! A112 A(51,54,57) 121.4716 estimate D2E/DX2 ! ! A113 A(53,54,57) 120.0716 estimate D2E/DX2 ! ! A114 A(45,58,59) 121.8012 estimate D2E/DX2 ! ! A115 A(45,58,60) 116.9968 estimate D2E/DX2 ! ! A116 A(59,58,60) 121.1497 estimate D2E/DX2 ! ! A117 A(58,59,61) 119.0677 estimate D2E/DX2 ! ! A118 A(58,59,62) 119.9541 estimate D2E/DX2 ! ! A119 A(61,59,62) 120.9773 estimate D2E/DX2 ! ! A120 A(36,60,58) 120.686 estimate D2E/DX2 ! ! A121 A(36,60,63) 119.3044 estimate D2E/DX2 ! ! A122 A(58,60,63) 120.0096 estimate D2E/DX2 ! ! A123 A(59,61,64) 119.336 estimate D2E/DX2 ! ! A124 A(59,61,65) 120.1469 estimate D2E/DX2 ! ! A125 A(64,61,65) 120.5171 estimate D2E/DX2 ! ! A126 A(60,63,64) 122.0208 estimate D2E/DX2 ! ! A127 A(60,63,66) 115.3327 estimate D2E/DX2 ! ! A128 A(64,63,66) 122.6454 estimate D2E/DX2 ! ! A129 A(61,64,63) 118.4058 estimate D2E/DX2 ! ! A130 A(61,64,67) 121.4634 estimate D2E/DX2 ! ! A131 A(63,64,67) 120.1307 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3283 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -179.6821 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -179.7191 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 0.2704 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.5322 estimate D2E/DX2 ! ! D6 D(2,1,6,23) 179.3247 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 179.5189 estimate D2E/DX2 ! ! D8 D(11,1,6,23) -0.6242 estimate D2E/DX2 ! ! D9 D(2,1,11,36) 172.8965 estimate D2E/DX2 ! ! D10 D(6,1,11,36) -7.1558 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0373 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 179.9673 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -179.952 estimate D2E/DX2 ! ! D14 D(7,2,3,12) -0.022 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.2096 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 179.8599 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.8593 estimate D2E/DX2 ! ! D18 D(12,3,4,9) -0.0712 estimate D2E/DX2 ! ! D19 D(2,3,12,33) -179.8711 estimate D2E/DX2 ! ! D20 D(2,3,12,35) 0.1092 estimate D2E/DX2 ! ! D21 D(4,3,12,33) 0.06 estimate D2E/DX2 ! ! D22 D(4,3,12,35) -179.9596 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0005 estimate D2E/DX2 ! ! D24 D(3,4,5,8) -179.7381 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 179.9335 estimate D2E/DX2 ! ! D26 D(9,4,5,8) 0.1959 estimate D2E/DX2 ! ! D27 D(3,4,9,10) 0.1233 estimate D2E/DX2 ! ! D28 D(5,4,9,10) -179.8067 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.3839 estimate D2E/DX2 ! ! D30 D(4,5,6,23) -179.4775 estimate D2E/DX2 ! ! D31 D(8,5,6,1) -179.884 estimate D2E/DX2 ! ! D32 D(8,5,6,23) 0.2545 estimate D2E/DX2 ! ! D33 D(1,6,23,34) 177.5476 estimate D2E/DX2 ! ! D34 D(1,6,23,37) -2.0207 estimate D2E/DX2 ! ! D35 D(5,6,23,34) -2.5913 estimate D2E/DX2 ! ! D36 D(5,6,23,37) 177.8404 estimate D2E/DX2 ! ! D37 D(1,11,36,37) 12.1211 estimate D2E/DX2 ! ! D38 D(1,11,36,50) 135.6117 estimate D2E/DX2 ! ! D39 D(1,11,36,60) -105.2596 estimate D2E/DX2 ! ! D40 D(3,12,33,13) -179.9981 estimate D2E/DX2 ! ! D41 D(35,12,33,13) 0.0208 estimate D2E/DX2 ! ! D42 D(3,12,35,14) 179.9921 estimate D2E/DX2 ! ! D43 D(33,12,35,14) -0.0255 estimate D2E/DX2 ! ! D44 D(15,13,14,16) -0.0087 estimate D2E/DX2 ! ! D45 D(15,13,14,35) 179.9899 estimate D2E/DX2 ! ! D46 D(33,13,14,16) 179.9939 estimate D2E/DX2 ! ! D47 D(33,13,14,35) -0.0075 estimate D2E/DX2 ! ! D48 D(14,13,15,17) 0.0003 estimate D2E/DX2 ! ! D49 D(14,13,15,18) 179.9853 estimate D2E/DX2 ! ! D50 D(33,13,15,17) 179.9969 estimate D2E/DX2 ! ! D51 D(33,13,15,18) -0.0181 estimate D2E/DX2 ! ! D52 D(14,13,33,12) -0.0075 estimate D2E/DX2 ! ! D53 D(15,13,33,12) 179.9956 estimate D2E/DX2 ! ! D54 D(13,14,16,19) 0.0091 estimate D2E/DX2 ! ! D55 D(13,14,16,20) -179.9649 estimate D2E/DX2 ! ! D56 D(35,14,16,19) -179.9892 estimate D2E/DX2 ! ! D57 D(35,14,16,20) 0.0368 estimate D2E/DX2 ! ! D58 D(13,14,35,12) 0.0187 estimate D2E/DX2 ! ! D59 D(16,14,35,12) -179.9828 estimate D2E/DX2 ! ! D60 D(13,15,17,19) 0.0071 estimate D2E/DX2 ! ! D61 D(13,15,17,21) 179.9889 estimate D2E/DX2 ! ! D62 D(18,15,17,19) -179.9778 estimate D2E/DX2 ! ! D63 D(18,15,17,21) 0.004 estimate D2E/DX2 ! ! D64 D(14,16,19,17) -0.0014 estimate D2E/DX2 ! ! D65 D(14,16,19,22) -179.9851 estimate D2E/DX2 ! ! D66 D(20,16,19,17) 179.9725 estimate D2E/DX2 ! ! D67 D(20,16,19,22) -0.0113 estimate D2E/DX2 ! ! D68 D(15,17,19,16) -0.0067 estimate D2E/DX2 ! ! D69 D(15,17,19,22) 179.977 estimate D2E/DX2 ! ! D70 D(21,17,19,16) -179.9885 estimate D2E/DX2 ! ! D71 D(21,17,19,22) -0.0048 estimate D2E/DX2 ! ! D72 D(6,23,34,24) -179.2064 estimate D2E/DX2 ! ! D73 D(37,23,34,24) 0.4275 estimate D2E/DX2 ! ! D74 D(6,23,37,25) 179.6172 estimate D2E/DX2 ! ! D75 D(6,23,37,36) 11.2091 estimate D2E/DX2 ! ! D76 D(34,23,37,25) 0.0218 estimate D2E/DX2 ! ! D77 D(34,23,37,36) -168.3863 estimate D2E/DX2 ! ! D78 D(26,24,25,27) 0.8888 estimate D2E/DX2 ! ! D79 D(26,24,25,37) -179.3576 estimate D2E/DX2 ! ! D80 D(34,24,25,27) -179.0326 estimate D2E/DX2 ! ! D81 D(34,24,25,37) 0.721 estimate D2E/DX2 ! ! D82 D(25,24,26,28) 0.2399 estimate D2E/DX2 ! ! D83 D(25,24,26,29) -179.8811 estimate D2E/DX2 ! ! D84 D(34,24,26,28) -179.8566 estimate D2E/DX2 ! ! D85 D(34,24,26,29) 0.0224 estimate D2E/DX2 ! ! D86 D(25,24,34,23) -0.697 estimate D2E/DX2 ! ! D87 D(26,24,34,23) 179.3874 estimate D2E/DX2 ! ! D88 D(24,25,27,30) -1.5306 estimate D2E/DX2 ! ! D89 D(24,25,27,38) 173.4321 estimate D2E/DX2 ! ! D90 D(37,25,27,30) 178.7806 estimate D2E/DX2 ! ! D91 D(37,25,27,38) -6.2566 estimate D2E/DX2 ! ! D92 D(24,25,37,23) -0.4606 estimate D2E/DX2 ! ! D93 D(24,25,37,36) 166.9116 estimate D2E/DX2 ! ! D94 D(27,25,37,23) 179.2614 estimate D2E/DX2 ! ! D95 D(27,25,37,36) -13.3664 estimate D2E/DX2 ! ! D96 D(24,26,28,30) -0.6352 estimate D2E/DX2 ! ! D97 D(24,26,28,31) 179.6341 estimate D2E/DX2 ! ! D98 D(29,26,28,30) 179.4861 estimate D2E/DX2 ! ! D99 D(29,26,28,31) -0.2445 estimate D2E/DX2 ! ! D100 D(25,27,30,28) 1.1432 estimate D2E/DX2 ! ! D101 D(25,27,30,32) -179.8163 estimate D2E/DX2 ! ! D102 D(38,27,30,28) -173.8169 estimate D2E/DX2 ! ! D103 D(38,27,30,32) 5.2237 estimate D2E/DX2 ! ! D104 D(25,27,38,39) -75.2619 estimate D2E/DX2 ! ! D105 D(25,27,38,40) 168.5496 estimate D2E/DX2 ! ! D106 D(25,27,38,41) 43.659 estimate D2E/DX2 ! ! D107 D(30,27,38,39) 99.3681 estimate D2E/DX2 ! ! D108 D(30,27,38,40) -16.8204 estimate D2E/DX2 ! ! D109 D(30,27,38,41) -141.711 estimate D2E/DX2 ! ! D110 D(26,28,30,27) -0.0717 estimate D2E/DX2 ! ! D111 D(26,28,30,32) -179.1151 estimate D2E/DX2 ! ! D112 D(31,28,30,27) 179.6594 estimate D2E/DX2 ! ! D113 D(31,28,30,32) 0.6161 estimate D2E/DX2 ! ! D114 D(11,36,37,23) -13.592 estimate D2E/DX2 ! ! D115 D(11,36,37,25) -179.1752 estimate D2E/DX2 ! ! D116 D(50,36,37,23) -121.2086 estimate D2E/DX2 ! ! D117 D(50,36,37,25) 73.2082 estimate D2E/DX2 ! ! D118 D(60,36,37,23) 93.2475 estimate D2E/DX2 ! ! D119 D(60,36,37,25) -72.3358 estimate D2E/DX2 ! ! D120 D(11,36,50,48) 168.5135 estimate D2E/DX2 ! ! D121 D(11,36,50,53) -16.2352 estimate D2E/DX2 ! ! D122 D(37,36,50,48) -88.9639 estimate D2E/DX2 ! ! D123 D(37,36,50,53) 86.2874 estimate D2E/DX2 ! ! D124 D(60,36,50,48) 57.0374 estimate D2E/DX2 ! ! D125 D(60,36,50,53) -127.7113 estimate D2E/DX2 ! ! D126 D(11,36,60,58) 168.1033 estimate D2E/DX2 ! ! D127 D(11,36,60,63) -11.889 estimate D2E/DX2 ! ! D128 D(37,36,60,58) 67.3545 estimate D2E/DX2 ! ! D129 D(37,36,60,63) -112.6378 estimate D2E/DX2 ! ! D130 D(50,36,60,58) -80.7392 estimate D2E/DX2 ! ! D131 D(50,36,60,63) 99.2685 estimate D2E/DX2 ! ! D132 D(27,38,41,42) -167.4317 estimate D2E/DX2 ! ! D133 D(27,38,41,45) 65.8061 estimate D2E/DX2 ! ! D134 D(39,38,41,42) -47.1275 estimate D2E/DX2 ! ! D135 D(39,38,41,45) -173.8897 estimate D2E/DX2 ! ! D136 D(40,38,41,42) 68.151 estimate D2E/DX2 ! ! D137 D(40,38,41,45) -58.6112 estimate D2E/DX2 ! ! D138 D(38,41,42,43) -41.3175 estimate D2E/DX2 ! ! D139 D(38,41,42,44) -158.4366 estimate D2E/DX2 ! ! D140 D(38,41,42,48) 83.1093 estimate D2E/DX2 ! ! D141 D(45,41,42,43) 85.7936 estimate D2E/DX2 ! ! D142 D(45,41,42,44) -31.3254 estimate D2E/DX2 ! ! D143 D(45,41,42,48) -149.7796 estimate D2E/DX2 ! ! D144 D(38,41,45,46) -40.4823 estimate D2E/DX2 ! ! D145 D(38,41,45,47) 76.5154 estimate D2E/DX2 ! ! D146 D(38,41,45,58) -159.3246 estimate D2E/DX2 ! ! D147 D(42,41,45,46) -166.4593 estimate D2E/DX2 ! ! D148 D(42,41,45,47) -49.4616 estimate D2E/DX2 ! ! D149 D(42,41,45,58) 74.6985 estimate D2E/DX2 ! ! D150 D(41,42,48,49) -146.4115 estimate D2E/DX2 ! ! D151 D(41,42,48,50) 36.9346 estimate D2E/DX2 ! ! D152 D(43,42,48,49) -21.1703 estimate D2E/DX2 ! ! D153 D(43,42,48,50) 162.1758 estimate D2E/DX2 ! ! D154 D(44,42,48,49) 94.8229 estimate D2E/DX2 ! ! D155 D(44,42,48,50) -81.8309 estimate D2E/DX2 ! ! D156 D(41,45,58,59) -154.4511 estimate D2E/DX2 ! ! D157 D(41,45,58,60) 28.1492 estimate D2E/DX2 ! ! D158 D(46,45,58,59) 87.1465 estimate D2E/DX2 ! ! D159 D(46,45,58,60) -90.2533 estimate D2E/DX2 ! ! D160 D(47,45,58,59) -29.0011 estimate D2E/DX2 ! ! D161 D(47,45,58,60) 153.5991 estimate D2E/DX2 ! ! D162 D(42,48,49,51) -175.7466 estimate D2E/DX2 ! ! D163 D(42,48,49,52) 4.0719 estimate D2E/DX2 ! ! D164 D(50,48,49,51) 0.737 estimate D2E/DX2 ! ! D165 D(50,48,49,52) -179.4445 estimate D2E/DX2 ! ! D166 D(42,48,50,36) -8.9117 estimate D2E/DX2 ! ! D167 D(42,48,50,53) 175.819 estimate D2E/DX2 ! ! D168 D(49,48,50,36) 174.3823 estimate D2E/DX2 ! ! D169 D(49,48,50,53) -0.8871 estimate D2E/DX2 ! ! D170 D(48,49,51,54) -0.057 estimate D2E/DX2 ! ! D171 D(48,49,51,55) -179.9394 estimate D2E/DX2 ! ! D172 D(52,49,51,54) -179.8738 estimate D2E/DX2 ! ! D173 D(52,49,51,55) 0.2438 estimate D2E/DX2 ! ! D174 D(36,50,53,54) -174.8586 estimate D2E/DX2 ! ! D175 D(36,50,53,56) 5.3767 estimate D2E/DX2 ! ! D176 D(48,50,53,54) 0.3513 estimate D2E/DX2 ! ! D177 D(48,50,53,56) -179.4134 estimate D2E/DX2 ! ! D178 D(49,51,54,53) -0.4496 estimate D2E/DX2 ! ! D179 D(49,51,54,57) 179.9147 estimate D2E/DX2 ! ! D180 D(55,51,54,53) 179.4324 estimate D2E/DX2 ! ! D181 D(55,51,54,57) -0.2033 estimate D2E/DX2 ! ! D182 D(50,53,54,51) 0.3175 estimate D2E/DX2 ! ! D183 D(50,53,54,57) 179.9585 estimate D2E/DX2 ! ! D184 D(56,53,54,51) -179.935 estimate D2E/DX2 ! ! D185 D(56,53,54,57) -0.294 estimate D2E/DX2 ! ! D186 D(45,58,59,61) -176.275 estimate D2E/DX2 ! ! D187 D(45,58,59,62) 3.3857 estimate D2E/DX2 ! ! D188 D(60,58,59,61) 1.0177 estimate D2E/DX2 ! ! D189 D(60,58,59,62) -179.3217 estimate D2E/DX2 ! ! D190 D(45,58,60,36) -3.8153 estimate D2E/DX2 ! ! D191 D(45,58,60,63) 176.177 estimate D2E/DX2 ! ! D192 D(59,58,60,36) 178.7669 estimate D2E/DX2 ! ! D193 D(59,58,60,63) -1.2408 estimate D2E/DX2 ! ! D194 D(58,59,61,64) -0.2263 estimate D2E/DX2 ! ! D195 D(58,59,61,65) 179.8201 estimate D2E/DX2 ! ! D196 D(62,59,61,64) -179.8833 estimate D2E/DX2 ! ! D197 D(62,59,61,65) 0.163 estimate D2E/DX2 ! ! D198 D(36,60,63,64) -179.3342 estimate D2E/DX2 ! ! D199 D(36,60,63,66) 1.041 estimate D2E/DX2 ! ! D200 D(58,60,63,64) 0.6734 estimate D2E/DX2 ! ! D201 D(58,60,63,66) -178.9514 estimate D2E/DX2 ! ! D202 D(59,61,64,63) -0.3149 estimate D2E/DX2 ! ! D203 D(59,61,64,67) 179.7729 estimate D2E/DX2 ! ! D204 D(65,61,64,63) 179.6386 estimate D2E/DX2 ! ! D205 D(65,61,64,67) -0.2737 estimate D2E/DX2 ! ! D206 D(60,63,64,61) 0.1063 estimate D2E/DX2 ! ! D207 D(60,63,64,67) -179.9803 estimate D2E/DX2 ! ! D208 D(66,63,64,61) 179.7036 estimate D2E/DX2 ! ! D209 D(66,63,64,67) -0.383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 402 maximum allowed number of steps= 402. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132096 0.143503 -0.182887 2 6 0 2.492331 -0.203544 -0.146257 3 6 0 3.506978 0.741452 -0.124172 4 6 0 3.202734 2.128558 -0.137267 5 6 0 1.874968 2.496941 -0.176846 6 6 0 0.840577 1.541918 -0.203853 7 1 0 2.739628 -1.258482 -0.135106 8 1 0 1.640232 3.554075 -0.191280 9 8 0 4.137462 3.094052 -0.114549 10 1 0 5.038088 2.674718 -0.090159 11 8 0 0.235721 -0.821890 -0.196156 12 6 0 4.900210 0.326933 -0.085682 13 6 0 7.033571 0.269405 -0.028296 14 6 0 6.568428 -1.042917 -0.037209 15 6 0 8.401177 0.527432 0.007649 16 6 0 7.392416 -2.152147 -0.012306 17 6 0 9.249086 -0.569790 0.033330 18 1 0 8.778051 1.543717 0.014759 19 6 0 8.755324 -1.883639 0.023501 20 1 0 6.999635 -3.161879 -0.020656 21 1 0 10.321948 -0.412233 0.061466 22 1 0 9.456040 -2.711484 0.044137 23 6 0 -0.512503 2.017754 -0.256064 24 6 0 -2.122367 3.490499 -0.270034 25 6 0 -2.670732 2.219017 -0.344851 26 6 0 -2.877313 4.645997 -0.250962 27 6 0 -4.048336 2.021907 -0.425356 28 6 0 -4.254731 4.456692 -0.307402 29 1 0 -2.427277 5.629606 -0.193980 30 6 0 -4.823286 3.178703 -0.391556 31 1 0 -4.907888 5.321973 -0.290184 32 1 0 -5.904282 3.090794 -0.447508 33 7 0 5.930202 1.115749 -0.060088 34 8 0 -0.757518 3.348770 -0.224512 35 8 0 5.197540 -0.998480 -0.073829 36 30 0 -1.662038 -0.642508 -0.056415 37 7 0 -1.621838 1.311592 -0.327170 38 6 0 -4.651082 0.658294 -0.652790 39 1 0 -4.513906 0.382229 -1.704933 40 1 0 -5.736954 0.701459 -0.478023 41 7 0 -4.043119 -0.425545 0.143062 42 6 0 -4.474993 -1.736782 -0.349749 43 1 0 -5.543812 -1.744090 -0.604889 44 1 0 -4.339102 -2.465424 0.456873 45 6 0 -4.271044 -0.272120 1.578612 46 1 0 -4.157381 0.790479 1.818881 47 1 0 -5.293682 -0.553917 1.869701 48 6 0 -3.650507 -2.202818 -1.530800 49 6 0 -4.182173 -2.962256 -2.561215 50 7 0 -2.345446 -1.897273 -1.494392 51 6 0 -3.335603 -3.424095 -3.563273 52 1 0 -5.242308 -3.190696 -2.576636 53 6 0 -1.524816 -2.341133 -2.454338 54 6 0 -1.983010 -3.113851 -3.508975 55 1 0 -3.731680 -4.019344 -4.379422 56 1 0 -0.482941 -2.057151 -2.344596 57 1 0 -1.292955 -3.456979 -4.270530 58 6 0 -3.267389 -1.054746 2.400306 59 6 0 -3.556935 -1.493045 3.684849 60 7 0 -2.061692 -1.261590 1.852407 61 6 0 -2.567901 -2.138083 4.416945 62 1 0 -4.542687 -1.324971 4.105143 63 6 0 -1.102935 -1.879399 2.555828 64 6 0 -1.316164 -2.333290 3.845909 65 1 0 -2.774334 -2.485378 5.423963 66 1 0 -0.151318 -1.991290 2.045424 67 1 0 -0.518814 -2.828738 4.386905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1235786 0.0428845 0.0390315 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5732.6708031913 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(UCAM-B3LYP) = -3624.86662180 A.U. after 20 cycles NFock= 20 Conv=0.49D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23877044D+02 **** Warning!!: The largest beta MO coefficient is 0.23877044D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 12 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 18 NMult 12 NNew 6 Iteration 3 Dimension 24 NMult 18 NNew 6 New state 2 was old state 3 New state 3 was old state 2 Iteration 4 Dimension 30 NMult 24 NNew 6 Iteration 5 Dimension 36 NMult 30 NNew 6 Iteration 6 Dimension 42 NMult 36 NNew 6 Iteration 7 Dimension 48 NMult 42 NNew 6 Iteration 8 Dimension 54 NMult 48 NNew 6 Iteration 9 Dimension 60 NMult 54 NNew 6 Iteration 10 Dimension 66 NMult 60 NNew 6 Iteration 11 Dimension 72 NMult 66 NNew 6 Iteration 12 Dimension 78 NMult 72 NNew 6 Iteration 13 Dimension 84 NMult 78 NNew 6 Iteration 14 Dimension 88 NMult 84 NNew 4 Iteration 15 Dimension 90 NMult 88 NNew 2 Iteration 16 Dimension 92 NMult 90 NNew 2 Iteration 17 Dimension 94 NMult 92 NNew 2 Iteration 18 Dimension 96 NMult 94 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.029 Y2= 0.029 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.058 Y2= 0.058 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.013 Y2= 0.013 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.7956 -1.1835 0.0658 4.6291 0.3357 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1866 0.1328 -0.0078 0.0525 0.3217 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0646 0.1215 1.4703 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.3795 0.6847 0.0328 -0.0442 0.0655 -0.0726 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -11.8925 -33.4246 -2.4501 -15.9224 91.24 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -81.9965 101.7184 -68.4326 -16.2369 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3350 -0.1571 -0.0005 0.4926 0.3284 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.9213 eV 645.33 nm f=0.0000 =2.000 159A ->160A 0.56877 159A ->161A 0.36573 159A ->165A -0.11585 159B ->160B -0.56877 159B ->161B -0.36573 159B ->165B 0.11585 Excited State 2: 3.000-A 2.7044 eV 458.45 nm f=0.0000 =2.000 153A ->160A -0.11565 156A ->160A -0.20347 156A ->161A -0.12405 158A ->160A 0.42827 158A ->161A 0.28458 158A ->165A -0.19287 159A ->168A -0.10059 159A ->170A 0.19100 153B ->160B 0.11565 156B ->160B 0.20347 156B ->161B 0.12405 158B ->160B -0.42827 158B ->161B -0.28458 158B ->165B 0.19287 159B ->168B 0.10059 159B ->170B -0.19100 Excited State 3: 1.000-A 2.9604 eV 418.81 nm f=0.3357 =0.000 159A ->160A 0.59375 159A ->161A 0.34917 159B ->160B 0.59375 159B ->161B 0.34917 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.75783023 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.23D-03 Max=9.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.86D-04 Max=5.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.26D-04 Max=3.62D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=8.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.86D-05 Max=1.06D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.96D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-05 Max=6.73D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.01D-06 Max=4.67D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-06 Max=2.61D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.87D-06 Max=8.06D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-06 Max=6.71D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.09D-07 Max=3.64D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.40D-07 Max=2.34D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.89D-07 Max=1.27D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.88D-08 Max=6.61D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.68D-08 Max=3.08D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.82D-08 Max=1.63D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.41D-08 Max=6.30D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.12D-09 Max=2.70D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.29D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.58D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.44D-10 Max=4.23D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.15D-10 Max=1.80D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.07D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.05D-10 Max=7.81D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=6.56D-11 Max=4.78D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=4.32D-11 Max=3.08D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=2.41D-11 Max=1.79D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 0 RMS=1.20D-11 Max=4.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 29 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -347.40562 -42.36987 -37.35617 -37.35598 -37.35413 Alpha occ. eigenvalues -- -19.40113 -19.36795 -19.29022 -19.27083 -14.56282 Alpha occ. eigenvalues -- -14.56139 -14.55394 -14.53316 -14.48474 -10.47818 Alpha occ. eigenvalues -- -10.44063 -10.44030 -10.43743 -10.42646 -10.42522 Alpha occ. eigenvalues -- -10.42508 -10.42501 -10.42179 -10.41542 -10.40625 Alpha occ. eigenvalues -- -10.40534 -10.40250 -10.40059 -10.39671 -10.39542 Alpha occ. eigenvalues -- -10.39179 -10.39089 -10.39044 -10.38725 -10.38435 Alpha occ. eigenvalues -- -10.37175 -10.36851 -10.36595 -10.35880 -10.35871 Alpha occ. eigenvalues -- -10.35710 -10.33535 -10.33511 -10.33247 -10.33025 Alpha occ. eigenvalues -- -10.32980 -10.32525 -4.96183 -3.35545 -3.35533 Alpha occ. eigenvalues -- -3.35183 -1.32461 -1.28831 -1.18972 -1.18330 Alpha occ. eigenvalues -- -1.17264 -1.15779 -1.14663 -1.12497 -1.08405 Alpha occ. eigenvalues -- -1.05179 -1.01640 -1.01420 -1.01305 -1.00346 Alpha occ. eigenvalues -- -1.00256 -0.99144 -0.96656 -0.95879 -0.92347 Alpha occ. eigenvalues -- -0.91800 -0.90106 -0.89797 -0.88651 -0.87587 Alpha occ. eigenvalues -- -0.84887 -0.84016 -0.83840 -0.83268 -0.81539 Alpha occ. eigenvalues -- -0.81192 -0.79594 -0.78076 -0.77688 -0.77294 Alpha occ. eigenvalues -- -0.74990 -0.73898 -0.73481 -0.72752 -0.72421 Alpha occ. eigenvalues -- -0.70900 -0.70005 -0.69602 -0.68500 -0.67631 Alpha occ. eigenvalues -- -0.67467 -0.66996 -0.66759 -0.66293 -0.66171 Alpha occ. eigenvalues -- -0.65065 -0.64861 -0.64538 -0.64222 -0.63883 Alpha occ. eigenvalues -- -0.63795 -0.63426 -0.62713 -0.62679 -0.62289 Alpha occ. eigenvalues -- -0.61708 -0.61452 -0.61278 -0.60734 -0.60401 Alpha occ. eigenvalues -- -0.60171 -0.59793 -0.59477 -0.58763 -0.58188 Alpha occ. eigenvalues -- -0.57752 -0.57491 -0.57273 -0.57199 -0.56908 Alpha occ. eigenvalues -- -0.56083 -0.55808 -0.54960 -0.54757 -0.54495 Alpha occ. eigenvalues -- -0.53833 -0.53558 -0.53286 -0.52636 -0.52448 Alpha occ. eigenvalues -- -0.52156 -0.51117 -0.50302 -0.49659 -0.49404 Alpha occ. eigenvalues -- -0.49265 -0.49241 -0.48015 -0.47612 -0.46919 Alpha occ. eigenvalues -- -0.46884 -0.46837 -0.44439 -0.43576 -0.43472 Alpha occ. eigenvalues -- -0.43303 -0.42568 -0.41853 -0.39964 -0.39796 Alpha occ. eigenvalues -- -0.37647 -0.36205 -0.34314 -0.30950 Alpha virt. eigenvalues -- -0.11642 -0.11229 -0.11039 -0.08865 -0.08385 Alpha virt. eigenvalues -- -0.06032 -0.04327 -0.02559 -0.00594 0.00062 Alpha virt. eigenvalues -- 0.00181 0.01100 0.01680 0.02097 0.02416 Alpha virt. eigenvalues -- 0.04284 0.04532 0.05343 0.06516 0.06824 Alpha virt. eigenvalues -- 0.07077 0.07351 0.07786 0.08344 0.08577 Alpha virt. eigenvalues -- 0.08822 0.09174 0.09745 0.10219 0.10404 Alpha virt. eigenvalues -- 0.10765 0.11425 0.11912 0.12575 0.13014 Alpha virt. eigenvalues -- 0.13084 0.13250 0.13834 0.14307 0.14902 Alpha virt. eigenvalues -- 0.15342 0.15591 0.15769 0.15971 0.16088 Alpha virt. eigenvalues -- 0.16759 0.17108 0.17141 0.17495 0.18097 Alpha virt. eigenvalues -- 0.18434 0.18730 0.19061 0.19790 0.20765 Alpha virt. eigenvalues -- 0.20982 0.21358 0.22712 0.23078 0.23364 Alpha virt. eigenvalues -- 0.24205 0.24647 0.24851 0.25619 0.26492 Alpha virt. eigenvalues -- 0.26531 0.26919 0.27236 0.27781 0.28410 Alpha virt. eigenvalues -- 0.29497 0.30006 0.30082 0.30517 0.31089 Alpha virt. eigenvalues -- 0.31773 0.32500 0.33013 0.33377 0.34370 Alpha virt. eigenvalues -- 0.35927 0.37454 0.38329 0.39053 0.39883 Alpha virt. eigenvalues -- 0.40454 0.41466 0.41632 0.42328 0.43911 Alpha virt. eigenvalues -- 0.44098 0.45124 0.45623 0.45934 0.47097 Alpha virt. eigenvalues -- 0.47366 0.47941 0.48255 0.48635 0.49159 Alpha virt. eigenvalues -- 0.49442 0.49495 0.49718 0.50169 0.50777 Alpha virt. eigenvalues -- 0.51034 0.51138 0.51481 0.51944 0.52183 Alpha virt. eigenvalues -- 0.52678 0.52944 0.53475 0.53865 0.53949 Alpha virt. eigenvalues -- 0.54144 0.54364 0.54696 0.54898 0.55113 Alpha virt. eigenvalues -- 0.55425 0.55730 0.55837 0.56616 0.57031 Alpha virt. eigenvalues -- 0.57402 0.57479 0.58126 0.58135 0.58763 Alpha virt. eigenvalues -- 0.58937 0.58980 0.59325 0.59486 0.59995 Alpha virt. eigenvalues -- 0.60163 0.60462 0.60690 0.61070 0.61222 Alpha virt. eigenvalues -- 0.61477 0.61838 0.61967 0.62330 0.63000 Alpha virt. eigenvalues -- 0.63249 0.63613 0.63725 0.64193 0.64680 Alpha virt. eigenvalues -- 0.65160 0.65842 0.66479 0.66981 0.67241 Alpha virt. eigenvalues -- 0.68696 0.69375 0.70809 0.71437 0.72130 Alpha virt. eigenvalues -- 0.72808 0.73339 0.74417 0.74867 0.75063 Alpha virt. eigenvalues -- 0.75458 0.76564 0.76975 0.77213 0.78135 Alpha virt. eigenvalues -- 0.78615 0.78739 0.78914 0.79188 0.79958 Alpha virt. eigenvalues -- 0.80429 0.80640 0.81213 0.81622 0.82067 Alpha virt. eigenvalues -- 0.82615 0.82862 0.83294 0.83619 0.83953 Alpha virt. eigenvalues -- 0.84384 0.85389 0.85801 0.85910 0.86022 Alpha virt. eigenvalues -- 0.86343 0.86794 0.86910 0.87584 0.88013 Alpha virt. eigenvalues -- 0.88491 0.88775 0.89112 0.89448 0.90030 Alpha virt. eigenvalues -- 0.90434 0.90949 0.91239 0.91657 0.91833 Alpha virt. eigenvalues -- 0.92646 0.93252 0.93894 0.94172 0.94962 Alpha virt. eigenvalues -- 0.95355 0.96092 0.96219 0.97088 0.97581 Alpha virt. eigenvalues -- 0.97779 0.99061 0.99518 0.99866 1.00272 Alpha virt. eigenvalues -- 1.01000 1.01205 1.02569 1.03399 1.03874 Alpha virt. eigenvalues -- 1.04072 1.04792 1.05120 1.05722 1.07613 Alpha virt. eigenvalues -- 1.09520 1.09633 1.10137 1.10896 1.11250 Alpha virt. eigenvalues -- 1.12334 1.12846 1.13176 1.14339 1.15033 Alpha virt. eigenvalues -- 1.15875 1.16365 1.17166 1.17835 1.18230 Alpha virt. eigenvalues -- 1.18875 1.19224 1.19704 1.19949 1.20646 Alpha virt. eigenvalues -- 1.21900 1.22088 1.22284 1.22362 1.23375 Alpha virt. eigenvalues -- 1.24088 1.25365 1.25544 1.27126 1.27556 Alpha virt. eigenvalues -- 1.27853 1.29194 1.29918 1.30556 1.30868 Alpha virt. eigenvalues -- 1.31029 1.31369 1.32134 1.33542 1.33742 Alpha virt. eigenvalues -- 1.34222 1.35453 1.36178 1.37587 1.38006 Alpha virt. eigenvalues -- 1.38236 1.38564 1.39003 1.40537 1.40778 Alpha virt. eigenvalues -- 1.41263 1.41645 1.42217 1.42703 1.43204 Alpha virt. eigenvalues -- 1.43361 1.43686 1.43913 1.44507 1.44855 Alpha virt. eigenvalues -- 1.45120 1.45379 1.46140 1.46404 1.47666 Alpha virt. eigenvalues -- 1.48181 1.48531 1.49173 1.49717 1.50349 Alpha virt. eigenvalues -- 1.51179 1.51199 1.52419 1.53431 1.55083 Alpha virt. eigenvalues -- 1.56369 1.58067 1.59993 1.60432 1.60608 Alpha virt. eigenvalues -- 1.63977 1.64916 1.65664 1.68069 1.68216 Alpha virt. eigenvalues -- 1.70422 1.70678 1.71924 1.72462 1.73131 Alpha virt. eigenvalues -- 1.73525 1.73849 1.75064 1.75753 1.76070 Alpha virt. eigenvalues -- 1.76814 1.77617 1.79038 1.79273 1.79846 Alpha virt. eigenvalues -- 1.80445 1.81003 1.81708 1.82011 1.82279 Alpha virt. eigenvalues -- 1.82465 1.83406 1.83991 1.84872 1.85447 Alpha virt. eigenvalues -- 1.85809 1.86377 1.86473 1.87378 1.88240 Alpha virt. eigenvalues -- 1.88559 1.89028 1.89250 1.91053 1.91065 Alpha virt. eigenvalues -- 1.91184 1.91663 1.92507 1.93110 1.93270 Alpha virt. eigenvalues -- 1.93351 1.94692 1.95081 1.95463 1.95971 Alpha virt. eigenvalues -- 1.96983 1.97169 1.97237 1.98156 1.98538 Alpha virt. eigenvalues -- 1.99813 2.00688 2.00757 2.01170 2.02704 Alpha virt. eigenvalues -- 2.03057 2.03906 2.04854 2.05356 2.06095 Alpha virt. eigenvalues -- 2.06826 2.07516 2.08438 2.09383 2.09716 Alpha virt. eigenvalues -- 2.10693 2.10962 2.11194 2.11543 2.12388 Alpha virt. eigenvalues -- 2.13284 2.13520 2.13598 2.14555 2.15394 Alpha virt. eigenvalues -- 2.16867 2.17483 2.18764 2.19180 2.19381 Alpha virt. eigenvalues -- 2.19442 2.20708 2.21901 2.22596 2.23465 Alpha virt. eigenvalues -- 2.24092 2.24448 2.24676 2.25571 2.25714 Alpha virt. eigenvalues -- 2.25923 2.26978 2.27348 2.27560 2.27624 Alpha virt. eigenvalues -- 2.27767 2.28250 2.28706 2.29131 2.29581 Alpha virt. eigenvalues -- 2.30893 2.31716 2.32444 2.33106 2.33297 Alpha virt. eigenvalues -- 2.33771 2.34969 2.36642 2.38298 2.39584 Alpha virt. eigenvalues -- 2.40854 2.41040 2.42585 2.43289 2.44655 Alpha virt. eigenvalues -- 2.45309 2.45987 2.47296 2.47934 2.48404 Alpha virt. eigenvalues -- 2.48713 2.48956 2.50533 2.51234 2.51923 Alpha virt. eigenvalues -- 2.52339 2.53068 2.53667 2.54692 2.56484 Alpha virt. eigenvalues -- 2.57731 2.58294 2.58543 2.59668 2.59847 Alpha virt. eigenvalues -- 2.60340 2.61150 2.63234 2.63919 2.64318 Alpha virt. eigenvalues -- 2.64672 2.65367 2.66193 2.66587 2.66925 Alpha virt. eigenvalues -- 2.67237 2.67435 2.67741 2.68682 2.68798 Alpha virt. eigenvalues -- 2.69890 2.70104 2.71368 2.71459 2.72197 Alpha virt. eigenvalues -- 2.72996 2.73991 2.74933 2.75238 2.76786 Alpha virt. eigenvalues -- 2.77383 2.77868 2.78661 2.80368 2.81643 Alpha virt. eigenvalues -- 2.82946 2.84491 2.84687 2.85365 2.85815 Alpha virt. eigenvalues -- 2.86697 2.87807 2.89197 2.89867 2.91576 Alpha virt. eigenvalues -- 2.92415 2.95802 2.97262 2.99505 3.01906 Alpha virt. eigenvalues -- 3.03311 3.04401 3.06429 3.07091 3.08692 Alpha virt. eigenvalues -- 3.14910 3.19099 3.20752 3.21977 3.24726 Alpha virt. eigenvalues -- 3.27613 3.35977 3.37358 3.38428 3.47603 Alpha virt. eigenvalues -- 3.50394 3.52345 4.01473 4.02526 4.04341 Alpha virt. eigenvalues -- 4.05946 4.06224 4.06605 4.06907 4.07323 Alpha virt. eigenvalues -- 4.09566 4.09784 4.11016 4.12106 4.13854 Alpha virt. eigenvalues -- 4.14398 4.15158 4.16160 4.20181 4.21290 Alpha virt. eigenvalues -- 4.22731 4.24726 4.26095 4.27170 4.28751 Alpha virt. eigenvalues -- 4.32109 4.32770 4.39074 4.39815 4.41742 Alpha virt. eigenvalues -- 4.42411 4.43881 4.46712 4.47916 4.52840 Alpha virt. eigenvalues -- 4.57388 4.58784 4.60601 4.65490 4.73040 Alpha virt. eigenvalues -- 4.78878 4.86333 4.94344 4.95930 47.45312 Beta occ. eigenvalues -- -347.40562 -42.36987 -37.35617 -37.35598 -37.35413 Beta occ. eigenvalues -- -19.40113 -19.36795 -19.29022 -19.27083 -14.56282 Beta occ. eigenvalues -- -14.56139 -14.55394 -14.53316 -14.48474 -10.47818 Beta occ. eigenvalues -- -10.44063 -10.44030 -10.43743 -10.42646 -10.42522 Beta occ. eigenvalues -- -10.42508 -10.42501 -10.42179 -10.41542 -10.40625 Beta occ. eigenvalues -- -10.40534 -10.40250 -10.40059 -10.39671 -10.39542 Beta occ. eigenvalues -- -10.39179 -10.39089 -10.39044 -10.38725 -10.38435 Beta occ. eigenvalues -- -10.37175 -10.36851 -10.36595 -10.35880 -10.35871 Beta occ. eigenvalues -- -10.35710 -10.33535 -10.33511 -10.33247 -10.33025 Beta occ. eigenvalues -- -10.32980 -10.32525 -4.96183 -3.35545 -3.35533 Beta occ. eigenvalues -- -3.35183 -1.32461 -1.28831 -1.18972 -1.18330 Beta occ. eigenvalues -- -1.17264 -1.15779 -1.14663 -1.12497 -1.08405 Beta occ. eigenvalues -- -1.05179 -1.01640 -1.01420 -1.01305 -1.00346 Beta occ. eigenvalues -- -1.00256 -0.99144 -0.96656 -0.95879 -0.92347 Beta occ. eigenvalues -- -0.91800 -0.90106 -0.89797 -0.88651 -0.87587 Beta occ. eigenvalues -- -0.84887 -0.84016 -0.83840 -0.83268 -0.81539 Beta occ. eigenvalues -- -0.81192 -0.79594 -0.78076 -0.77688 -0.77294 Beta occ. eigenvalues -- -0.74990 -0.73898 -0.73481 -0.72752 -0.72421 Beta occ. eigenvalues -- -0.70900 -0.70005 -0.69602 -0.68500 -0.67631 Beta occ. eigenvalues -- -0.67467 -0.66996 -0.66759 -0.66293 -0.66171 Beta occ. eigenvalues -- -0.65065 -0.64861 -0.64538 -0.64222 -0.63883 Beta occ. eigenvalues -- -0.63795 -0.63426 -0.62713 -0.62679 -0.62289 Beta occ. eigenvalues -- -0.61708 -0.61452 -0.61278 -0.60734 -0.60401 Beta occ. eigenvalues -- -0.60171 -0.59793 -0.59477 -0.58763 -0.58188 Beta occ. eigenvalues -- -0.57752 -0.57491 -0.57273 -0.57199 -0.56908 Beta occ. eigenvalues -- -0.56083 -0.55808 -0.54960 -0.54757 -0.54495 Beta occ. eigenvalues -- -0.53833 -0.53558 -0.53286 -0.52636 -0.52448 Beta occ. eigenvalues -- -0.52156 -0.51117 -0.50302 -0.49659 -0.49404 Beta occ. eigenvalues -- -0.49265 -0.49241 -0.48015 -0.47612 -0.46919 Beta occ. eigenvalues -- -0.46884 -0.46837 -0.44439 -0.43576 -0.43472 Beta occ. eigenvalues -- -0.43303 -0.42568 -0.41853 -0.39964 -0.39796 Beta occ. eigenvalues -- -0.37647 -0.36205 -0.34314 -0.30950 Beta virt. eigenvalues -- -0.11642 -0.11229 -0.11039 -0.08865 -0.08385 Beta virt. eigenvalues -- -0.06032 -0.04327 -0.02559 -0.00594 0.00062 Beta virt. eigenvalues -- 0.00181 0.01100 0.01680 0.02097 0.02416 Beta virt. eigenvalues -- 0.04284 0.04532 0.05343 0.06516 0.06824 Beta virt. eigenvalues -- 0.07077 0.07351 0.07786 0.08344 0.08577 Beta virt. eigenvalues -- 0.08822 0.09174 0.09745 0.10219 0.10404 Beta virt. eigenvalues -- 0.10765 0.11425 0.11912 0.12575 0.13014 Beta virt. eigenvalues -- 0.13084 0.13250 0.13834 0.14307 0.14902 Beta virt. eigenvalues -- 0.15342 0.15591 0.15769 0.15971 0.16088 Beta virt. eigenvalues -- 0.16759 0.17108 0.17141 0.17495 0.18097 Beta virt. eigenvalues -- 0.18434 0.18730 0.19061 0.19790 0.20765 Beta virt. eigenvalues -- 0.20982 0.21358 0.22712 0.23078 0.23364 Beta virt. eigenvalues -- 0.24205 0.24647 0.24851 0.25619 0.26492 Beta virt. eigenvalues -- 0.26531 0.26919 0.27236 0.27781 0.28410 Beta virt. eigenvalues -- 0.29497 0.30006 0.30082 0.30517 0.31089 Beta virt. eigenvalues -- 0.31773 0.32500 0.33013 0.33377 0.34370 Beta virt. eigenvalues -- 0.35927 0.37454 0.38329 0.39053 0.39883 Beta virt. eigenvalues -- 0.40454 0.41466 0.41632 0.42328 0.43911 Beta virt. eigenvalues -- 0.44098 0.45124 0.45623 0.45934 0.47097 Beta virt. eigenvalues -- 0.47366 0.47941 0.48255 0.48635 0.49159 Beta virt. eigenvalues -- 0.49442 0.49495 0.49718 0.50169 0.50777 Beta virt. eigenvalues -- 0.51034 0.51138 0.51481 0.51944 0.52183 Beta virt. eigenvalues -- 0.52678 0.52944 0.53475 0.53865 0.53949 Beta virt. eigenvalues -- 0.54144 0.54364 0.54696 0.54898 0.55113 Beta virt. eigenvalues -- 0.55425 0.55730 0.55837 0.56616 0.57031 Beta virt. eigenvalues -- 0.57402 0.57479 0.58126 0.58135 0.58763 Beta virt. eigenvalues -- 0.58937 0.58980 0.59325 0.59486 0.59995 Beta virt. eigenvalues -- 0.60163 0.60462 0.60690 0.61070 0.61222 Beta virt. eigenvalues -- 0.61477 0.61838 0.61967 0.62330 0.63000 Beta virt. eigenvalues -- 0.63249 0.63613 0.63725 0.64193 0.64680 Beta virt. eigenvalues -- 0.65160 0.65842 0.66479 0.66981 0.67241 Beta virt. eigenvalues -- 0.68696 0.69375 0.70809 0.71437 0.72130 Beta virt. eigenvalues -- 0.72808 0.73339 0.74417 0.74867 0.75063 Beta virt. eigenvalues -- 0.75458 0.76564 0.76975 0.77213 0.78135 Beta virt. eigenvalues -- 0.78615 0.78739 0.78914 0.79188 0.79958 Beta virt. eigenvalues -- 0.80429 0.80640 0.81213 0.81622 0.82067 Beta virt. eigenvalues -- 0.82615 0.82862 0.83294 0.83619 0.83953 Beta virt. eigenvalues -- 0.84384 0.85389 0.85801 0.85910 0.86022 Beta virt. eigenvalues -- 0.86343 0.86794 0.86910 0.87584 0.88013 Beta virt. eigenvalues -- 0.88491 0.88775 0.89112 0.89448 0.90030 Beta virt. eigenvalues -- 0.90434 0.90949 0.91239 0.91657 0.91833 Beta virt. eigenvalues -- 0.92646 0.93252 0.93894 0.94172 0.94962 Beta virt. eigenvalues -- 0.95355 0.96092 0.96219 0.97088 0.97581 Beta virt. eigenvalues -- 0.97779 0.99061 0.99518 0.99866 1.00272 Beta virt. eigenvalues -- 1.01000 1.01205 1.02569 1.03399 1.03874 Beta virt. eigenvalues -- 1.04072 1.04792 1.05120 1.05722 1.07613 Beta virt. eigenvalues -- 1.09520 1.09633 1.10137 1.10896 1.11250 Beta virt. eigenvalues -- 1.12334 1.12846 1.13176 1.14339 1.15033 Beta virt. eigenvalues -- 1.15875 1.16365 1.17166 1.17835 1.18230 Beta virt. eigenvalues -- 1.18875 1.19224 1.19704 1.19949 1.20646 Beta virt. eigenvalues -- 1.21900 1.22088 1.22284 1.22362 1.23375 Beta virt. eigenvalues -- 1.24088 1.25365 1.25544 1.27126 1.27556 Beta virt. eigenvalues -- 1.27853 1.29194 1.29918 1.30556 1.30868 Beta virt. eigenvalues -- 1.31029 1.31369 1.32134 1.33542 1.33742 Beta virt. eigenvalues -- 1.34222 1.35453 1.36178 1.37587 1.38006 Beta virt. eigenvalues -- 1.38236 1.38564 1.39003 1.40537 1.40778 Beta virt. eigenvalues -- 1.41263 1.41645 1.42217 1.42703 1.43204 Beta virt. eigenvalues -- 1.43361 1.43686 1.43913 1.44507 1.44855 Beta virt. eigenvalues -- 1.45120 1.45379 1.46140 1.46404 1.47666 Beta virt. eigenvalues -- 1.48181 1.48531 1.49173 1.49717 1.50349 Beta virt. eigenvalues -- 1.51179 1.51199 1.52419 1.53431 1.55083 Beta virt. eigenvalues -- 1.56369 1.58067 1.59993 1.60432 1.60608 Beta virt. eigenvalues -- 1.63977 1.64916 1.65664 1.68069 1.68216 Beta virt. eigenvalues -- 1.70422 1.70678 1.71924 1.72462 1.73131 Beta virt. eigenvalues -- 1.73525 1.73849 1.75064 1.75753 1.76070 Beta virt. eigenvalues -- 1.76814 1.77617 1.79038 1.79273 1.79846 Beta virt. eigenvalues -- 1.80445 1.81003 1.81708 1.82011 1.82279 Beta virt. eigenvalues -- 1.82465 1.83406 1.83991 1.84872 1.85447 Beta virt. eigenvalues -- 1.85809 1.86377 1.86473 1.87378 1.88240 Beta virt. eigenvalues -- 1.88559 1.89028 1.89250 1.91053 1.91065 Beta virt. eigenvalues -- 1.91184 1.91663 1.92507 1.93110 1.93270 Beta virt. eigenvalues -- 1.93351 1.94692 1.95081 1.95463 1.95971 Beta virt. eigenvalues -- 1.96983 1.97169 1.97237 1.98156 1.98538 Beta virt. eigenvalues -- 1.99813 2.00688 2.00757 2.01170 2.02704 Beta virt. eigenvalues -- 2.03057 2.03906 2.04854 2.05356 2.06095 Beta virt. eigenvalues -- 2.06826 2.07516 2.08438 2.09383 2.09716 Beta virt. eigenvalues -- 2.10693 2.10962 2.11194 2.11543 2.12388 Beta virt. eigenvalues -- 2.13284 2.13520 2.13598 2.14555 2.15394 Beta virt. eigenvalues -- 2.16867 2.17483 2.18764 2.19180 2.19381 Beta virt. eigenvalues -- 2.19442 2.20708 2.21901 2.22596 2.23465 Beta virt. eigenvalues -- 2.24092 2.24448 2.24676 2.25571 2.25714 Beta virt. eigenvalues -- 2.25923 2.26978 2.27348 2.27560 2.27624 Beta virt. eigenvalues -- 2.27767 2.28250 2.28706 2.29131 2.29581 Beta virt. eigenvalues -- 2.30893 2.31716 2.32444 2.33106 2.33297 Beta virt. eigenvalues -- 2.33771 2.34969 2.36642 2.38298 2.39584 Beta virt. eigenvalues -- 2.40854 2.41040 2.42585 2.43289 2.44655 Beta virt. eigenvalues -- 2.45309 2.45987 2.47296 2.47934 2.48404 Beta virt. eigenvalues -- 2.48713 2.48956 2.50533 2.51234 2.51923 Beta virt. eigenvalues -- 2.52339 2.53068 2.53667 2.54692 2.56484 Beta virt. eigenvalues -- 2.57731 2.58294 2.58543 2.59668 2.59847 Beta virt. eigenvalues -- 2.60340 2.61150 2.63234 2.63919 2.64318 Beta virt. eigenvalues -- 2.64672 2.65367 2.66193 2.66587 2.66925 Beta virt. eigenvalues -- 2.67237 2.67435 2.67741 2.68682 2.68798 Beta virt. eigenvalues -- 2.69890 2.70104 2.71368 2.71459 2.72197 Beta virt. eigenvalues -- 2.72996 2.73991 2.74933 2.75238 2.76786 Beta virt. eigenvalues -- 2.77383 2.77868 2.78661 2.80368 2.81643 Beta virt. eigenvalues -- 2.82946 2.84491 2.84687 2.85365 2.85815 Beta virt. eigenvalues -- 2.86697 2.87807 2.89197 2.89867 2.91576 Beta virt. eigenvalues -- 2.92415 2.95802 2.97262 2.99505 3.01906 Beta virt. eigenvalues -- 3.03311 3.04401 3.06429 3.07091 3.08692 Beta virt. eigenvalues -- 3.14910 3.19099 3.20752 3.21977 3.24726 Beta virt. eigenvalues -- 3.27613 3.35977 3.37358 3.38428 3.47603 Beta virt. eigenvalues -- 3.50394 3.52345 4.01473 4.02526 4.04341 Beta virt. eigenvalues -- 4.05946 4.06224 4.06605 4.06907 4.07323 Beta virt. eigenvalues -- 4.09566 4.09784 4.11016 4.12106 4.13854 Beta virt. eigenvalues -- 4.14398 4.15158 4.16160 4.20181 4.21290 Beta virt. eigenvalues -- 4.22731 4.24726 4.26095 4.27170 4.28751 Beta virt. eigenvalues -- 4.32109 4.32770 4.39074 4.39815 4.41742 Beta virt. eigenvalues -- 4.42411 4.43881 4.46712 4.47916 4.52840 Beta virt. eigenvalues -- 4.57388 4.58784 4.60601 4.65490 4.73040 Beta virt. eigenvalues -- 4.78878 4.86333 4.94344 4.95930 47.45312 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 C 0.430211 0.000000 2 C -0.292078 0.000000 3 C 0.076519 0.000000 4 C 0.306379 0.000000 5 C -0.237707 0.000000 6 C 0.012018 0.000000 7 H 0.166823 0.000000 8 H 0.176486 0.000000 9 O -0.666425 0.000000 10 H 0.448934 0.000000 11 O -0.767099 0.000000 12 C 0.551117 0.000000 13 C 0.258616 0.000000 14 C 0.313492 0.000000 15 C -0.160432 0.000000 16 C -0.185326 0.000000 17 C -0.149239 0.000000 18 H 0.165855 0.000000 19 C -0.146156 0.000000 20 H 0.162323 0.000000 21 H 0.156453 0.000000 22 H 0.156499 0.000000 23 C 0.582840 0.000000 24 C 0.326935 0.000000 25 C 0.251617 0.000000 26 C -0.179444 0.000000 27 C 0.089616 0.000000 28 C -0.144075 0.000000 29 H 0.188387 0.000000 30 C -0.209320 0.000000 31 H 0.171677 0.000000 32 H 0.154333 0.000000 33 N -0.624318 0.000000 34 O -0.504549 0.000000 35 O -0.517971 0.000000 36 Zn 0.968954 0.000000 37 N -0.742828 0.000000 38 C -0.194091 0.000000 39 H 0.194890 0.000000 40 H 0.161636 0.000000 41 N -0.488426 0.000000 42 C -0.212857 0.000000 43 H 0.175956 0.000000 44 H 0.205894 0.000000 45 C -0.202687 0.000000 46 H 0.215569 0.000000 47 H 0.171149 0.000000 48 C 0.356486 0.000000 49 C -0.188817 0.000000 50 N -0.601188 0.000000 51 C -0.091192 0.000000 52 H 0.180312 0.000000 53 C 0.080690 0.000000 54 C -0.153531 0.000000 55 H 0.196091 0.000000 56 H 0.230895 0.000000 57 H 0.193761 0.000000 58 C 0.340415 0.000000 59 C -0.188041 0.000000 60 N -0.598969 0.000000 61 C -0.092578 0.000000 62 H 0.180033 0.000000 63 C 0.076004 0.000000 64 C -0.152330 0.000000 65 H 0.195536 0.000000 66 H 0.227785 0.000000 67 H 0.192489 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.430211 0.000000 2 C -0.125255 0.000000 3 C 0.076519 0.000000 4 C 0.306379 0.000000 5 C -0.061222 0.000000 6 C 0.012018 0.000000 9 O -0.217491 0.000000 11 O -0.767099 0.000000 12 C 0.551117 0.000000 13 C 0.258616 0.000000 14 C 0.313492 0.000000 15 C 0.005423 0.000000 16 C -0.023003 0.000000 17 C 0.007215 0.000000 19 C 0.010343 0.000000 23 C 0.582840 0.000000 24 C 0.326935 0.000000 25 C 0.251617 0.000000 26 C 0.008943 0.000000 27 C 0.089616 0.000000 28 C 0.027602 0.000000 30 C -0.054987 0.000000 33 N -0.624318 0.000000 34 O -0.504549 0.000000 35 O -0.517971 0.000000 36 Zn 0.968954 0.000000 37 N -0.742828 0.000000 38 C 0.162436 0.000000 41 N -0.488426 0.000000 42 C 0.168992 0.000000 45 C 0.184032 0.000000 48 C 0.356486 0.000000 49 C -0.008505 0.000000 50 N -0.601188 0.000000 51 C 0.104898 0.000000 53 C 0.311584 0.000000 54 C 0.040230 0.000000 58 C 0.340415 0.000000 59 C -0.008009 0.000000 60 N -0.598969 0.000000 61 C 0.102957 0.000000 63 C 0.303789 0.000000 64 C 0.040159 0.000000 Electronic spatial extent (au): = 27797.9634 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.2295 Y= -6.8717 Z= 1.2320 Tot= 14.9585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.3686 YY= -203.2577 ZZ= -201.5678 XY= -2.2366 XZ= -0.4249 YZ= 3.3976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 52.0294 YY= -26.8597 ZZ= -25.1698 XY= -2.2366 XZ= -0.4249 YZ= 3.3976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.3473 YYY= -6.7841 ZZZ= 54.5355 XYY= -140.3124 XXY= -122.0853 XXZ= 1.6092 XZZ= -163.0664 YZZ= -157.4904 YYZ= -38.6897 XYZ= -23.2910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19812.8685 YYYY= -6110.0636 ZZZZ= -3145.3093 XXXY= -330.5343 XXXZ= 82.8654 YYYX= -336.8322 YYYZ= 143.2325 ZZZX= -152.7771 ZZZY= -14.6890 XXYY= -4767.0698 XXZZ= -4892.8637 YYZZ= -1444.1879 XXYZ= 104.6019 YYXZ= 178.4395 ZZXY= 418.1263 N-N= 5.732670803191D+03 E-N=-1.998498172299D+04 KE= 3.605553970985D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 O(17) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 O(17) 0.00000 0.00000 0.00000 0.00000 12 C(13) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 C(13) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 C(13) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 19 C(13) 0.00000 0.00000 0.00000 0.00000 20 H(1) 0.00000 0.00000 0.00000 0.00000 21 H(1) 0.00000 0.00000 0.00000 0.00000 22 H(1) 0.00000 0.00000 0.00000 0.00000 23 C(13) 0.00000 0.00000 0.00000 0.00000 24 C(13) 0.00000 0.00000 0.00000 0.00000 25 C(13) 0.00000 0.00000 0.00000 0.00000 26 C(13) 0.00000 0.00000 0.00000 0.00000 27 C(13) 0.00000 0.00000 0.00000 0.00000 28 C(13) 0.00000 0.00000 0.00000 0.00000 29 H(1) 0.00000 0.00000 0.00000 0.00000 30 C(13) 0.00000 0.00000 0.00000 0.00000 31 H(1) 0.00000 0.00000 0.00000 0.00000 32 H(1) 0.00000 0.00000 0.00000 0.00000 33 N(14) 0.00000 0.00000 0.00000 0.00000 34 O(17) 0.00000 0.00000 0.00000 0.00000 35 O(17) 0.00000 0.00000 0.00000 0.00000 36 Zn(67) 0.00000 0.00000 0.00000 0.00000 37 N(14) 0.00000 0.00000 0.00000 0.00000 38 C(13) 0.00000 0.00000 0.00000 0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 H(1) 0.00000 0.00000 0.00000 0.00000 41 N(14) 0.00000 0.00000 0.00000 0.00000 42 C(13) 0.00000 0.00000 0.00000 0.00000 43 H(1) 0.00000 0.00000 0.00000 0.00000 44 H(1) 0.00000 0.00000 0.00000 0.00000 45 C(13) 0.00000 0.00000 0.00000 0.00000 46 H(1) 0.00000 0.00000 0.00000 0.00000 47 H(1) 0.00000 0.00000 0.00000 0.00000 48 C(13) 0.00000 0.00000 0.00000 0.00000 49 C(13) 0.00000 0.00000 0.00000 0.00000 50 N(14) 0.00000 0.00000 0.00000 0.00000 51 C(13) 0.00000 0.00000 0.00000 0.00000 52 H(1) 0.00000 0.00000 0.00000 0.00000 53 C(13) 0.00000 0.00000 0.00000 0.00000 54 C(13) 0.00000 0.00000 0.00000 0.00000 55 H(1) 0.00000 0.00000 0.00000 0.00000 56 H(1) 0.00000 0.00000 0.00000 0.00000 57 H(1) 0.00000 0.00000 0.00000 0.00000 58 C(13) 0.00000 0.00000 0.00000 0.00000 59 C(13) 0.00000 0.00000 0.00000 0.00000 60 N(14) 0.00000 0.00000 0.00000 0.00000 61 C(13) 0.00000 0.00000 0.00000 0.00000 62 H(1) 0.00000 0.00000 0.00000 0.00000 63 C(13) 0.00000 0.00000 0.00000 0.00000 64 C(13) 0.00000 0.00000 0.00000 0.00000 65 H(1) 0.00000 0.00000 0.00000 0.00000 66 H(1) 0.00000 0.00000 0.00000 0.00000 67 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 42 Atom 0.000000 0.000000 0.000000 43 Atom 0.000000 0.000000 0.000000 44 Atom 0.000000 0.000000 0.000000 45 Atom 0.000000 0.000000 0.000000 46 Atom 0.000000 0.000000 0.000000 47 Atom 0.000000 0.000000 0.000000 48 Atom 0.000000 0.000000 0.000000 49 Atom 0.000000 0.000000 0.000000 50 Atom 0.000000 0.000000 0.000000 51 Atom 0.000000 0.000000 0.000000 52 Atom 0.000000 0.000000 0.000000 53 Atom 0.000000 0.000000 0.000000 54 Atom 0.000000 0.000000 0.000000 55 Atom 0.000000 0.000000 0.000000 56 Atom 0.000000 0.000000 0.000000 57 Atom 0.000000 0.000000 0.000000 58 Atom 0.000000 0.000000 0.000000 59 Atom 0.000000 0.000000 0.000000 60 Atom 0.000000 0.000000 0.000000 61 Atom 0.000000 0.000000 0.000000 62 Atom 0.000000 0.000000 0.000000 63 Atom 0.000000 0.000000 0.000000 64 Atom 0.000000 0.000000 0.000000 65 Atom 0.000000 0.000000 0.000000 66 Atom 0.000000 0.000000 0.000000 67 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 42 Atom 0.000000 0.000000 0.000000 43 Atom 0.000000 0.000000 0.000000 44 Atom 0.000000 0.000000 0.000000 45 Atom 0.000000 0.000000 0.000000 46 Atom 0.000000 0.000000 0.000000 47 Atom 0.000000 0.000000 0.000000 48 Atom 0.000000 0.000000 0.000000 49 Atom 0.000000 0.000000 0.000000 50 Atom 0.000000 0.000000 0.000000 51 Atom 0.000000 0.000000 0.000000 52 Atom 0.000000 0.000000 0.000000 53 Atom 0.000000 0.000000 0.000000 54 Atom 0.000000 0.000000 0.000000 55 Atom 0.000000 0.000000 0.000000 56 Atom 0.000000 0.000000 0.000000 57 Atom 0.000000 0.000000 0.000000 58 Atom 0.000000 0.000000 0.000000 59 Atom 0.000000 0.000000 0.000000 60 Atom 0.000000 0.000000 0.000000 61 Atom 0.000000 0.000000 0.000000 62 Atom 0.000000 0.000000 0.000000 63 Atom 0.000000 0.000000 0.000000 64 Atom 0.000000 0.000000 0.000000 65 Atom 0.000000 0.000000 0.000000 66 Atom 0.000000 0.000000 0.000000 67 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.6572 0.7534 0.0190 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7529 -0.6575 0.0286 Bcc 0.0000 0.000 0.000 0.000 -0.0340 0.0045 0.9994 Baa 0.0000 0.000 0.000 0.000 -0.0484 0.0488 0.9976 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.6129 0.7873 -0.0682 Bcc 0.0000 0.000 0.000 0.000 0.7887 0.6147 0.0082 Baa 0.0000 0.000 0.000 0.000 0.8630 0.5047 0.0207 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.5037 0.8630 -0.0403 Bcc 0.0000 0.000 0.000 0.000 -0.0383 0.0244 0.9990 Baa 0.0000 0.000 0.000 0.000 0.8332 0.5519 0.0339 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.5517 0.8339 -0.0144 Bcc 0.0000 0.000 0.000 0.000 -0.0363 -0.0067 0.9993 Baa 0.0000 0.000 0.000 0.000 0.0051 0.0374 0.9993 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.5983 0.8006 -0.0330 Bcc 0.0000 0.000 0.000 0.000 0.8012 -0.5981 0.0183 Baa 0.0000 0.000 0.000 0.000 0.6265 0.7792 0.0174 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7793 -0.6258 -0.0330 Bcc 0.0000 0.000 0.000 0.000 0.0148 -0.0342 0.9993 Baa 0.0000 0.000 0.000 0.000 -0.4319 0.8849 -0.1742 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0839 0.1529 0.9847 Bcc 0.0000 0.000 0.000 0.000 0.8980 0.4399 0.0082 Baa 0.0000 0.000 0.000 0.000 0.4819 0.8601 0.1675 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.1307 -0.1185 0.9843 Bcc 0.0000 0.000 0.000 0.000 0.8664 -0.4963 0.0553 Baa 0.0000 0.000 0.000 0.000 0.1594 0.4171 0.8948 9 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9660 0.1212 -0.2286 Bcc 0.0000 0.000 0.000 0.000 -0.2038 0.9007 -0.3836 Baa 0.0000 0.000 0.000 0.000 -0.0885 0.0951 0.9915 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7052 -0.6970 0.1298 Bcc 0.0000 0.000 0.000 0.000 0.7034 0.7107 -0.0054 Baa 0.0000 0.000 0.000 0.000 -0.0255 0.0348 0.9991 11 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9679 -0.2491 0.0334 Bcc 0.0000 0.000 0.000 0.000 0.2501 0.9678 -0.0273 Baa 0.0000 0.000 0.000 0.000 0.2233 0.9730 -0.0591 12 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8911 -0.1792 0.4170 Bcc 0.0000 0.000 0.000 0.000 -0.3951 0.1458 0.9070 Baa 0.0000 0.000 0.000 0.000 -0.0249 -0.0120 0.9996 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.2710 0.9624 0.0183 Bcc 0.0000 0.000 0.000 0.000 0.9622 -0.2714 0.0207 Baa 0.0000 0.000 0.000 0.000 -0.0198 0.0098 0.9998 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.5979 0.8016 0.0039 Bcc 0.0000 0.000 0.000 0.000 0.8013 -0.5978 0.0217 Baa 0.0000 0.000 0.000 0.000 -0.5830 0.8123 -0.0174 15 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8120 0.5833 0.0202 Bcc 0.0000 0.000 0.000 0.000 -0.0266 0.0023 0.9996 Baa 0.0000 0.000 0.000 0.000 -0.0296 0.0039 0.9996 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.3431 0.9392 -0.0139 Bcc 0.0000 0.000 0.000 0.000 0.9388 0.3434 0.0265 Baa 0.0000 0.000 0.000 0.000 -0.0281 0.0045 0.9996 17 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9245 0.3803 0.0243 Bcc 0.0000 0.000 0.000 0.000 -0.3801 0.9248 -0.0149 Baa 0.0000 0.000 0.000 0.000 0.9111 -0.4112 0.0266 18 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0284 0.0018 0.9996 Bcc 0.0000 0.000 0.000 0.000 0.4111 0.9115 0.0101 Baa 0.0000 0.000 0.000 0.000 0.9208 0.3894 0.0217 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.3892 0.9211 -0.0129 Bcc 0.0000 0.000 0.000 0.000 -0.0250 0.0034 0.9997 Baa 0.0000 0.000 0.000 0.000 -0.2332 0.9724 -0.0048 20 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0220 -0.0004 0.9998 Bcc 0.0000 0.000 0.000 0.000 0.9722 0.2332 0.0215 Baa 0.0000 0.000 0.000 0.000 0.9570 0.2883 0.0327 21 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0346 0.0014 0.9994 Bcc 0.0000 0.000 0.000 0.000 -0.2881 0.9575 -0.0113 Baa 0.0000 0.000 0.000 0.000 0.7934 0.6084 0.0186 22 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0271 0.0047 0.9996 Bcc 0.0000 0.000 0.000 0.000 -0.6081 0.7936 -0.0202 Baa 0.0000 0.000 0.000 0.000 -0.0652 -0.0153 0.9978 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.3333 0.9428 -0.0073 Bcc 0.0000 0.000 0.000 0.000 0.9405 0.3331 0.0666 Baa 0.0000 0.000 0.000 0.000 0.0081 -0.1042 0.9945 24 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9999 0.0161 -0.0064 Bcc 0.0000 0.000 0.000 0.000 -0.0153 0.9944 0.1043 Baa 0.0000 0.000 0.000 0.000 -0.0794 -0.0081 0.9968 25 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9183 0.3885 0.0763 Bcc 0.0000 0.000 0.000 0.000 -0.3879 0.9214 -0.0234 Baa 0.0000 0.000 0.000 0.000 -0.0061 -0.0622 0.9980 26 C(13) Bbb 0.0000 0.000 0.000 0.000 0.1399 0.9882 0.0624 Bcc 0.0000 0.000 0.000 0.000 0.9902 -0.1400 -0.0027 Baa 0.0000 0.000 0.000 0.000 -0.0592 -0.1103 0.9921 27 C(13) Bbb 0.0000 0.000 0.000 0.000 0.5944 0.7946 0.1238 Bcc 0.0000 0.000 0.000 0.000 0.8020 -0.5970 -0.0185 Baa 0.0000 0.000 0.000 0.000 0.3088 0.9472 0.0867 28 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9502 -0.3113 0.0162 Bcc 0.0000 0.000 0.000 0.000 -0.0424 -0.0774 0.9961 Baa 0.0000 0.000 0.000 0.000 0.1372 0.9905 0.0016 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0302 0.0025 0.9995 Bcc 0.0000 0.000 0.000 0.000 0.9901 -0.1371 0.0303 Baa 0.0000 0.000 0.000 0.000 -0.0502 -0.0535 0.9973 30 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9136 -0.4058 0.0243 Bcc 0.0000 0.000 0.000 0.000 0.4034 0.9124 0.0693 Baa 0.0000 0.000 0.000 0.000 0.3284 0.9423 0.0649 31 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0590 -0.0890 0.9943 Bcc 0.0000 0.000 0.000 0.000 0.9427 -0.3227 -0.0849 Baa 0.0000 0.000 0.000 0.000 0.9918 0.1105 0.0648 32 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0580 -0.0633 0.9963 Bcc 0.0000 0.000 0.000 0.000 -0.1142 0.9919 0.0563 Baa 0.0000 0.000 0.000 0.000 0.1625 0.9867 -0.0084 33 N(14) Bbb 0.0000 0.000 0.000 0.000 0.9861 -0.1621 0.0353 Bcc 0.0000 0.000 0.000 0.000 -0.0335 0.0140 0.9993 Baa 0.0000 0.000 0.000 0.000 -0.0368 -0.0404 0.9985 34 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9665 -0.2553 0.0253 Bcc 0.0000 0.000 0.000 0.000 0.2539 0.9660 0.0485 Baa 0.0000 0.000 0.000 0.000 0.8641 0.5030 0.0171 35 O(17) Bbb 0.0000 0.000 0.000 0.000 -0.5030 0.8643 -0.0066 Bcc 0.0000 0.000 0.000 0.000 -0.0181 -0.0029 0.9998 Baa 0.0000 0.000 0.000 0.000 0.8142 0.1098 0.5701 36 Zn(67) Bbb 0.0000 0.000 0.000 0.000 -0.5795 0.0940 0.8095 Bcc 0.0000 0.000 0.000 0.000 -0.0353 0.9895 -0.1401 Baa 0.0000 0.000 0.000 0.000 0.9877 -0.0338 -0.1526 37 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0324 0.9994 -0.0116 Bcc 0.0000 0.000 0.000 0.000 0.1529 0.0065 0.9882 Baa 0.0000 0.000 0.000 0.000 0.0362 0.8773 -0.4786 38 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9588 0.1045 0.2641 Bcc 0.0000 0.000 0.000 0.000 -0.2817 0.4685 0.8374 Baa 0.0000 0.000 0.000 0.000 0.2593 0.8884 0.3788 39 H(1) Bbb 0.0000 0.000 0.000 0.000 0.9318 -0.3333 0.1440 Bcc 0.0000 0.000 0.000 0.000 -0.2542 -0.3156 0.9142 Baa 0.0000 0.000 0.000 0.000 0.7533 0.6575 0.0135 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0189 0.0011 0.9998 Bcc 0.0000 0.000 0.000 0.000 -0.6574 0.7535 -0.0132 Baa 0.0000 0.000 0.000 0.000 -0.5976 0.6993 -0.3923 41 N(14) Bbb 0.0000 0.000 0.000 0.000 0.7671 0.6411 -0.0257 Bcc 0.0000 0.000 0.000 0.000 -0.2335 0.3162 0.9195 Baa 0.0000 0.000 0.000 0.000 0.7015 0.7100 0.0613 42 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.4441 0.3683 0.8168 Bcc 0.0000 0.000 0.000 0.000 -0.5574 0.6002 -0.5737 Baa 0.0000 0.000 0.000 0.000 0.5107 0.8581 -0.0526 43 H(1) Bbb 0.0000 0.000 0.000 0.000 0.5550 -0.2823 0.7825 Bcc 0.0000 0.000 0.000 0.000 0.6566 -0.4288 -0.6205 Baa 0.0000 0.000 0.000 0.000 0.4498 0.8818 -0.1420 44 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8926 -0.4386 0.1041 Bcc 0.0000 0.000 0.000 0.000 -0.0295 0.1736 0.9844 Baa 0.0000 0.000 0.000 0.000 0.0673 0.9888 -0.1328 45 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.6855 0.1426 0.7140 Bcc 0.0000 0.000 0.000 0.000 0.7249 0.0430 0.6875 Baa 0.0000 0.000 0.000 0.000 -0.0997 -0.5913 0.8002 46 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8056 -0.5200 -0.2839 Bcc 0.0000 0.000 0.000 0.000 0.5840 0.6164 0.5282 Baa 0.0000 0.000 0.000 0.000 0.5422 0.6362 -0.5488 47 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.6570 0.7282 0.1951 Bcc 0.0000 0.000 0.000 0.000 0.5238 0.2548 0.8128 Baa 0.0000 0.000 0.000 0.000 0.9230 0.3822 0.0441 48 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.2694 0.5601 0.7834 Bcc 0.0000 0.000 0.000 0.000 -0.2747 0.7350 -0.6200 Baa 0.0000 0.000 0.000 0.000 -0.2667 0.4273 0.8639 49 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9500 0.2675 0.1610 Bcc 0.0000 0.000 0.000 0.000 -0.1623 0.8636 -0.4773 Baa 0.0000 0.000 0.000 0.000 -0.0797 0.9699 -0.2301 50 N(14) Bbb 0.0000 0.000 0.000 0.000 0.9548 0.0079 -0.2972 Bcc 0.0000 0.000 0.000 0.000 0.2865 0.2434 0.9267 Baa 0.0000 0.000 0.000 0.000 -0.1727 0.8233 -0.5406 51 C(13) Bbb 0.0000 0.000 0.000 0.000 0.5773 0.5293 0.6217 Bcc 0.0000 0.000 0.000 0.000 0.7981 -0.2047 -0.5668 Baa 0.0000 0.000 0.000 0.000 -0.0663 0.7263 0.6842 52 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0240 -0.6867 0.7266 Bcc 0.0000 0.000 0.000 0.000 0.9975 0.0318 0.0630 Baa 0.0000 0.000 0.000 0.000 -0.4419 0.8101 -0.3852 53 C(13) Bbb 0.0000 0.000 0.000 0.000 0.5087 0.5800 0.6363 Bcc 0.0000 0.000 0.000 0.000 0.7389 0.0852 -0.6684 Baa 0.0000 0.000 0.000 0.000 0.3217 0.7514 0.5761 54 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9269 -0.1258 -0.3535 Bcc 0.0000 0.000 0.000 0.000 0.1932 -0.6478 0.7369 Baa 0.0000 0.000 0.000 0.000 0.3471 0.7727 0.5315 55 H(1) Bbb 0.0000 0.000 0.000 0.000 0.3092 -0.6293 0.7130 Bcc 0.0000 0.000 0.000 0.000 0.8854 -0.0831 -0.4574 Baa 0.0000 0.000 0.000 0.000 0.2441 0.5651 0.7881 56 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8764 -0.4764 0.0702 Bcc 0.0000 0.000 0.000 0.000 0.4151 0.6736 -0.6115 Baa 0.0000 0.000 0.000 0.000 0.3393 0.6788 0.6512 57 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7205 -0.6326 0.2840 Bcc 0.0000 0.000 0.000 0.000 -0.6048 -0.3728 0.7037 Baa 0.0000 0.000 0.000 0.000 0.3750 0.8676 0.3266 58 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7459 -0.4915 0.4494 Bcc 0.0000 0.000 0.000 0.000 -0.5505 -0.0751 0.8315 Baa 0.0000 0.000 0.000 0.000 0.4007 -0.4195 0.8145 59 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8570 -0.1428 -0.4951 Bcc 0.0000 0.000 0.000 0.000 0.3240 0.8965 0.3023 Baa 0.0000 0.000 0.000 0.000 0.2825 0.7285 0.6241 60 N(14) Bbb 0.0000 0.000 0.000 0.000 0.9445 -0.3250 -0.0482 Bcc 0.0000 0.000 0.000 0.000 -0.1677 -0.6030 0.7799 Baa 0.0000 0.000 0.000 0.000 0.2734 0.8760 0.3972 61 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1569 -0.3668 0.9170 Bcc 0.0000 0.000 0.000 0.000 0.9490 -0.3130 0.0372 Baa 0.0000 0.000 0.000 0.000 0.1755 -0.5192 0.8364 62 H(1) Bbb 0.0000 0.000 0.000 0.000 0.4962 0.7804 0.3804 Bcc 0.0000 0.000 0.000 0.000 0.8503 -0.3483 -0.3946 Baa 0.0000 0.000 0.000 0.000 0.8416 0.3794 -0.3845 63 C(13) Bbb 0.0000 0.000 0.000 0.000 0.4995 -0.2757 0.8212 Bcc 0.0000 0.000 0.000 0.000 -0.2055 0.8832 0.4215 Baa 0.0000 0.000 0.000 0.000 -0.0108 -0.4240 0.9056 64 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9566 -0.2683 -0.1142 Bcc 0.0000 0.000 0.000 0.000 0.2914 0.8650 0.4085 Baa 0.0000 0.000 0.000 0.000 -0.1348 -0.4056 0.9041 65 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2440 0.8707 0.4270 Bcc 0.0000 0.000 0.000 0.000 0.9604 -0.2782 0.0184 Baa 0.0000 0.000 0.000 0.000 -0.0255 -0.3443 0.9385 66 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7145 -0.6629 -0.2237 Bcc 0.0000 0.000 0.000 0.000 0.6991 0.6649 0.2629 Baa 0.0000 0.000 0.000 0.000 -0.5085 -0.1301 0.8512 67 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1579 0.9577 0.2407 Bcc 0.0000 0.000 0.000 0.000 0.8465 -0.2568 0.4664 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005009277 -0.027189744 0.000092789 2 6 -0.004271678 -0.004578214 -0.000516614 3 6 0.036194497 -0.018466049 0.000935432 4 6 0.019817419 0.012483548 0.000654992 5 6 -0.022261393 0.001956552 -0.000387780 6 6 -0.022647846 0.034604411 -0.000785856 7 1 0.000501967 0.000414010 0.000160160 8 1 -0.001149819 -0.000565647 -0.000104605 9 8 -0.018962338 -0.015297908 -0.000505687 10 1 0.004396686 -0.004747737 0.000149103 11 8 0.018762124 0.014959106 0.000137926 12 6 -0.023591807 0.001598510 -0.000596079 13 6 -0.001735841 0.004703836 -0.000060858 14 6 0.001098205 -0.002482108 0.000042102 15 6 0.000227700 0.000146045 0.000003847 16 6 -0.002124605 0.001365383 -0.000064581 17 6 0.000036543 -0.001121338 0.000001882 18 1 0.000021278 -0.000007007 0.000000714 19 6 0.002166313 0.000429506 0.000057001 20 1 -0.000055232 0.000003607 -0.000001608 21 1 0.000064413 -0.000021664 0.000001134 22 1 0.000043113 0.000007557 -0.000000219 23 6 0.030822325 -0.003432533 0.001635410 24 6 0.002536221 0.006044297 0.000348040 25 6 0.006841511 -0.011821919 -0.000304353 26 6 0.005411840 -0.002395915 0.000190197 27 6 -0.002097884 -0.002545669 0.000820733 28 6 -0.006431067 -0.002136350 -0.000415345 29 1 0.000093871 -0.000128034 0.000028307 30 6 -0.000431561 0.004604794 0.000299342 31 1 -0.000156102 -0.000052116 -0.000011658 32 1 -0.000216353 0.000075366 0.000026261 33 7 0.010873543 0.007876086 0.000269833 34 8 -0.002022889 0.014350838 0.000372633 35 8 -0.000937086 -0.003835199 -0.000009616 36 30 -0.012020540 0.006103650 0.000848215 37 7 -0.027812408 -0.010829489 -0.001911081 38 6 0.000972175 0.003188626 -0.000729158 39 1 0.000151049 -0.000898014 -0.000307991 40 1 -0.000056358 -0.000257233 0.000072916 41 7 0.000200789 -0.001813225 0.000571943 42 6 -0.000069791 0.000549856 0.000400878 43 1 0.000011888 -0.000067037 -0.000123727 44 1 -0.000012768 -0.000266450 -0.000055490 45 6 0.000282803 -0.000327528 -0.000341675 46 1 0.000061459 0.000247795 -0.000389835 47 1 0.000019862 -0.000061541 0.000115753 48 6 -0.000568898 0.000534369 0.000865370 49 6 0.000422853 -0.000238405 -0.000457353 50 7 0.001555028 -0.000061005 0.000579637 51 6 -0.000467060 0.000088577 0.000247809 52 1 0.000051849 0.000078696 0.000046691 53 6 -0.000747357 -0.000400868 -0.000462486 54 6 0.000844199 0.000265099 0.000058178 55 1 0.000047717 0.000013651 -0.000005305 56 1 -0.000047673 -0.000428525 -0.000786714 57 1 -0.000016416 -0.000014655 -0.000022322 58 6 -0.000956490 0.001004855 -0.001093104 59 6 0.000583548 -0.000400467 0.000463819 60 7 0.001805655 -0.000204078 -0.001161051 61 6 -0.000479940 0.000213433 -0.000108699 62 1 0.000048621 0.000050387 -0.000107179 63 6 -0.000529413 -0.000126885 0.000782071 64 6 0.000800467 -0.000079767 -0.000282429 65 1 0.000049796 -0.000015160 -0.000008679 66 1 0.000059146 -0.000621036 0.000818023 67 1 -0.000009137 -0.000025927 0.000019996 ------------------------------------------------------------------- Cartesian Forces: Max 0.036194497 RMS 0.007004407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024536171 RMS 0.003469937 Search for a local minimum. Step number 1 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01030 0.01075 0.01154 0.01373 0.01542 Eigenvalues --- 0.01608 0.01651 0.01781 0.01839 0.01853 Eigenvalues --- 0.01905 0.01965 0.01989 0.02048 0.02065 Eigenvalues --- 0.02099 0.02100 0.02115 0.02118 0.02129 Eigenvalues --- 0.02138 0.02141 0.02151 0.02158 0.02160 Eigenvalues --- 0.02162 0.02172 0.02175 0.02176 0.02217 Eigenvalues --- 0.02222 0.02224 0.02228 0.02231 0.02235 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02254 Eigenvalues --- 0.02257 0.02261 0.02264 0.02280 0.02281 Eigenvalues --- 0.02344 0.02348 0.02370 0.02392 0.02394 Eigenvalues --- 0.02432 0.02532 0.02565 0.02858 0.03212 Eigenvalues --- 0.03295 0.04693 0.04965 0.05027 0.06490 Eigenvalues --- 0.06585 0.07065 0.07265 0.07870 0.08805 Eigenvalues --- 0.09803 0.09957 0.10077 0.10321 0.11446 Eigenvalues --- 0.12702 0.12977 0.14096 0.14932 0.15080 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17484 0.17725 Eigenvalues --- 0.18200 0.20308 0.21299 0.22000 0.22000 Eigenvalues --- 0.22000 0.22103 0.22185 0.22605 0.22628 Eigenvalues --- 0.22672 0.23093 0.23458 0.23594 0.23956 Eigenvalues --- 0.24530 0.24562 0.24579 0.24625 0.24751 Eigenvalues --- 0.24969 0.24990 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.29579 0.30073 Eigenvalues --- 0.30612 0.33202 0.33606 0.33686 0.33807 Eigenvalues --- 0.34086 0.34190 0.34203 0.34566 0.35278 Eigenvalues --- 0.35314 0.35322 0.35344 0.35392 0.35393 Eigenvalues --- 0.35422 0.35428 0.35431 0.35447 0.35484 Eigenvalues --- 0.35523 0.35564 0.35578 0.35578 0.35580 Eigenvalues --- 0.35614 0.35637 0.36587 0.37625 0.37713 Eigenvalues --- 0.39384 0.39408 0.40905 0.41679 0.41825 Eigenvalues --- 0.43105 0.43288 0.43359 0.43565 0.44007 Eigenvalues --- 0.44157 0.44169 0.44312 0.44661 0.44979 Eigenvalues --- 0.45850 0.46634 0.46921 0.46956 0.47230 Eigenvalues --- 0.47501 0.47527 0.48072 0.48090 0.48379 Eigenvalues --- 0.48385 0.48536 0.48761 0.49215 0.51517 Eigenvalues --- 0.51581 0.52283 0.53795 0.55888 0.56171 Eigenvalues --- 0.56274 0.56312 0.61671 0.647341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.28119423D-02 EMin= 1.03004851D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06038446 RMS(Int)= 0.00057479 Iteration 2 RMS(Cart)= 0.00190800 RMS(Int)= 0.00002942 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002942 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65372 0.00689 0.00000 0.01453 0.01444 2.66816 R2 2.69972 0.02423 0.00000 0.05649 0.05651 2.75623 R3 2.48960 -0.01622 0.00000 -0.02717 -0.02709 2.46251 R4 2.62054 0.00317 0.00000 0.00613 0.00605 2.62658 R5 2.04769 -0.00029 0.00000 -0.00078 -0.00078 2.04692 R6 2.68368 0.00799 0.00000 0.01831 0.01831 2.70198 R7 2.74785 -0.01581 0.00000 -0.04054 -0.04054 2.70731 R8 2.60497 0.02162 0.00000 0.04303 0.04311 2.64808 R9 2.53984 -0.02454 0.00000 -0.04260 -0.04260 2.49724 R10 2.66094 -0.01102 0.00000 -0.02383 -0.02374 2.63719 R11 2.04653 -0.00030 0.00000 -0.00082 -0.00082 2.04571 R12 2.71225 -0.00971 0.00000 -0.02113 -0.02119 2.69106 R13 1.87794 0.00599 0.00000 0.00000 0.00000 1.87794 R14 3.61190 0.01090 0.00000 0.05179 0.05186 3.66375 R15 2.45211 0.01188 0.00000 0.01799 0.01798 2.47010 R16 2.56701 0.00209 0.00000 0.00470 0.00470 2.57172 R17 2.63115 0.00383 0.00000 0.00667 0.00667 2.63782 R18 2.63087 0.00075 0.00000 0.00161 0.00161 2.63248 R19 2.62851 -0.00275 0.00000 -0.00589 -0.00589 2.62261 R20 2.61163 -0.00113 0.00000 -0.00232 -0.00232 2.60931 R21 2.59289 0.00238 0.00000 0.00407 0.00407 2.59696 R22 2.62087 0.00068 0.00000 0.00145 0.00145 2.62232 R23 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R24 2.62590 0.00165 0.00000 0.00335 0.00335 2.62925 R25 2.04746 0.00002 0.00000 0.00005 0.00005 2.04751 R26 2.65242 -0.00084 0.00000 -0.00181 -0.00181 2.65062 R27 2.04985 0.00006 0.00000 0.00016 0.00016 2.05002 R28 2.04994 0.00002 0.00000 0.00006 0.00006 2.05001 R29 2.55821 0.01119 0.00000 0.02258 0.02260 2.58081 R30 2.48867 0.02025 0.00000 0.03605 0.03594 2.52460 R31 2.62050 0.00857 0.00000 0.01381 0.01380 2.63431 R32 2.60856 -0.00185 0.00000 -0.00375 -0.00375 2.60481 R33 2.59449 0.00100 0.00000 0.00052 0.00056 2.59505 R34 2.63420 0.00287 0.00000 0.00546 0.00543 2.63964 R35 2.62115 -0.00831 0.00000 -0.01798 -0.01803 2.60311 R36 2.62957 0.00523 0.00000 0.01076 0.01078 2.64035 R37 2.04690 -0.00008 0.00000 -0.00020 -0.00020 2.04670 R38 2.63199 0.00277 0.00000 0.00585 0.00585 2.63784 R39 2.84996 -0.00137 0.00000 -0.00459 -0.00458 2.84538 R40 2.64804 -0.00291 0.00000 -0.00620 -0.00619 2.64185 R41 2.04896 0.00005 0.00000 0.00014 0.00014 2.04910 R42 2.05226 0.00021 0.00000 0.00057 0.00057 2.05282 R43 3.72877 -0.00482 0.00000 -0.02670 -0.02675 3.70202 R44 3.83072 0.00013 0.00000 0.00202 0.00202 3.83274 R45 3.86660 -0.00034 0.00000 -0.00309 -0.00309 3.86351 R46 2.07184 0.00054 0.00000 0.00153 0.00153 2.07337 R47 2.08001 0.00006 0.00000 0.00016 0.00016 2.08017 R48 2.78868 0.00063 0.00000 0.00223 0.00224 2.79092 R49 2.77006 -0.00069 0.00000 -0.00219 -0.00219 2.76787 R50 2.76204 -0.00102 0.00000 -0.00246 -0.00246 2.75957 R51 2.07657 0.00002 0.00000 0.00005 0.00005 2.07662 R52 2.07011 0.00013 0.00000 0.00038 0.00038 2.07049 R53 2.86083 -0.00062 0.00000 -0.00157 -0.00157 2.85926 R54 2.06989 0.00016 0.00000 0.00046 0.00046 2.07034 R55 2.07864 0.00003 0.00000 0.00008 0.00008 2.07872 R56 2.86280 -0.00062 0.00000 -0.00185 -0.00184 2.86096 R57 2.61928 0.00020 0.00000 0.00037 0.00037 2.61965 R58 2.53383 0.00014 0.00000 0.00080 0.00080 2.53463 R59 2.62808 -0.00039 0.00000 -0.00086 -0.00086 2.62721 R60 2.04955 -0.00007 0.00000 -0.00018 -0.00018 2.04937 R61 2.52965 0.00101 0.00000 0.00176 0.00176 2.53142 R62 2.62441 0.00001 0.00000 -0.00001 -0.00001 2.62441 R63 2.05042 -0.00002 0.00000 -0.00006 -0.00006 2.05036 R64 2.61800 -0.00050 0.00000 -0.00099 -0.00099 2.61701 R65 2.05120 -0.00024 0.00000 -0.00065 -0.00065 2.05055 R66 2.04744 0.00001 0.00000 0.00003 0.00003 2.04746 R67 2.62257 0.00031 0.00000 0.00061 0.00061 2.62317 R68 2.53300 0.00035 0.00000 0.00051 0.00052 2.53351 R69 2.62545 -0.00036 0.00000 -0.00079 -0.00079 2.62465 R70 2.04981 -0.00008 0.00000 -0.00021 -0.00021 2.04960 R71 2.53231 0.00122 0.00000 0.00213 0.00213 2.53444 R72 2.62599 0.00001 0.00000 0.00000 0.00001 2.62600 R73 2.05043 -0.00001 0.00000 -0.00003 -0.00003 2.05040 R74 2.61561 -0.00042 0.00000 -0.00082 -0.00082 2.61479 R75 2.05156 -0.00027 0.00000 -0.00074 -0.00074 2.05082 R76 2.04747 0.00001 0.00000 0.00004 0.00004 2.04751 A1 2.02633 0.01221 0.00000 0.04802 0.04790 2.07423 A2 2.06942 -0.00408 0.00000 -0.01336 -0.01336 2.05606 A3 2.18743 -0.00813 0.00000 -0.03465 -0.03454 2.15290 A4 2.14211 -0.00169 0.00000 -0.00822 -0.00840 2.13371 A5 2.05096 0.00144 0.00000 0.00759 0.00767 2.05863 A6 2.09011 0.00024 0.00000 0.00063 0.00072 2.09083 A7 2.10448 -0.01071 0.00000 -0.04088 -0.04098 2.06350 A8 2.10275 0.01553 0.00000 0.05917 0.05921 2.16196 A9 2.07596 -0.00482 0.00000 -0.01829 -0.01824 2.05772 A10 2.05741 0.01345 0.00000 0.05235 0.05243 2.10984 A11 2.15616 -0.01344 0.00000 -0.05174 -0.05178 2.10438 A12 2.06962 -0.00001 0.00000 -0.00061 -0.00065 2.06897 A13 2.12571 -0.00273 0.00000 -0.00989 -0.00972 2.11599 A14 2.06011 0.00264 0.00000 0.01233 0.01224 2.07235 A15 2.09736 0.00009 0.00000 -0.00244 -0.00253 2.09483 A16 2.11030 -0.01053 0.00000 -0.04138 -0.04125 2.06905 A17 2.11464 0.00416 0.00000 0.01983 0.01971 2.13435 A18 2.05825 0.00637 0.00000 0.02155 0.02153 2.07978 A19 1.90454 -0.00460 0.00000 -0.02661 -0.02661 1.87793 A20 2.22188 0.00682 0.00000 0.01588 0.01606 2.23794 A21 2.19909 -0.00413 0.00000 -0.01720 -0.01720 2.18190 A22 2.08070 0.00433 0.00000 0.01502 0.01502 2.09572 A23 2.00339 -0.00020 0.00000 0.00218 0.00217 2.00556 A24 2.09789 -0.00067 0.00000 -0.00169 -0.00169 2.09620 A25 1.88425 0.00090 0.00000 0.00092 0.00092 1.88517 A26 2.30105 -0.00023 0.00000 0.00076 0.00076 2.30181 A27 2.16180 -0.00076 0.00000 -0.00195 -0.00195 2.15985 A28 1.87908 0.00223 0.00000 0.00550 0.00551 1.88459 A29 2.24231 -0.00146 0.00000 -0.00355 -0.00356 2.23875 A30 2.04252 0.00048 0.00000 0.00164 0.00164 2.04415 A31 2.11237 -0.00022 0.00000 -0.00068 -0.00068 2.11169 A32 2.12829 -0.00026 0.00000 -0.00095 -0.00095 2.12734 A33 2.01546 0.00093 0.00000 0.00313 0.00314 2.01860 A34 2.13142 -0.00052 0.00000 -0.00188 -0.00188 2.12954 A35 2.13631 -0.00041 0.00000 -0.00125 -0.00125 2.13505 A36 2.12392 0.00018 0.00000 0.00026 0.00026 2.12418 A37 2.08317 -0.00006 0.00000 0.00006 0.00006 2.08323 A38 2.07610 -0.00012 0.00000 -0.00032 -0.00032 2.07578 A39 2.12479 -0.00016 0.00000 -0.00140 -0.00140 2.12339 A40 2.07897 0.00012 0.00000 0.00092 0.00092 2.07989 A41 2.07942 0.00004 0.00000 0.00048 0.00048 2.07990 A42 2.08949 0.00403 0.00000 0.00491 0.00503 2.09452 A43 2.23739 -0.00123 0.00000 0.00034 0.00020 2.23759 A44 1.95628 -0.00281 0.00000 -0.00525 -0.00523 1.95105 A45 2.15555 -0.00176 0.00000 -0.00471 -0.00473 2.15083 A46 1.87575 0.00408 0.00000 0.00885 0.00885 1.88460 A47 2.25188 -0.00232 0.00000 -0.00414 -0.00413 2.24776 A48 2.12183 -0.00158 0.00000 -0.00335 -0.00332 2.11851 A49 1.87562 0.00225 0.00000 0.00431 0.00429 1.87991 A50 2.28572 -0.00067 0.00000 -0.00095 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0.09496 D176 0.00613 -0.00001 0.00000 -0.00018 -0.00018 0.00595 D177 -3.13135 -0.00007 0.00000 -0.00169 -0.00169 -3.13305 D178 -0.00785 0.00000 0.00000 0.00010 0.00009 -0.00775 D179 3.14010 0.00003 0.00000 0.00067 0.00067 3.14077 D180 3.13169 -0.00003 0.00000 -0.00047 -0.00048 3.13121 D181 -0.00355 0.00001 0.00000 0.00010 0.00010 -0.00345 D182 0.00554 0.00002 0.00000 0.00008 0.00008 0.00562 D183 3.14087 -0.00002 0.00000 -0.00049 -0.00049 3.14038 D184 -3.14046 0.00009 0.00000 0.00172 0.00172 -3.13874 D185 -0.00513 0.00005 0.00000 0.00115 0.00115 -0.00398 D186 -3.07658 0.00004 0.00000 -0.00274 -0.00274 -3.07932 D187 0.05909 0.00005 0.00000 -0.00208 -0.00209 0.05701 D188 0.01776 -0.00008 0.00000 -0.00114 -0.00114 0.01662 D189 -3.12975 -0.00007 0.00000 -0.00048 -0.00048 -3.13023 D190 -0.06659 0.00016 0.00000 0.00566 0.00565 -0.06094 D191 3.07487 -0.00003 0.00000 0.00412 0.00411 3.07898 D192 3.12007 0.00028 0.00000 0.00414 0.00413 3.12420 D193 -0.02166 0.00010 0.00000 0.00260 0.00259 -0.01906 D194 -0.00395 0.00002 0.00000 -0.00073 -0.00073 -0.00468 D195 3.13845 0.00003 0.00000 0.00050 0.00050 3.13896 D196 -3.13956 0.00000 0.00000 -0.00139 -0.00139 -3.14095 D197 0.00285 0.00002 0.00000 -0.00016 -0.00016 0.00269 D198 -3.12997 -0.00021 0.00000 -0.00366 -0.00366 -3.13363 D199 0.01817 -0.00027 0.00000 -0.00499 -0.00500 0.01317 D200 0.01175 -0.00003 0.00000 -0.00213 -0.00213 0.00962 D201 -3.12329 -0.00009 0.00000 -0.00347 -0.00347 -3.12676 D202 -0.00550 0.00004 0.00000 0.00116 0.00116 -0.00434 D203 3.13763 0.00003 0.00000 0.00162 0.00161 3.13924 D204 3.13528 0.00003 0.00000 -0.00008 -0.00008 3.13521 D205 -0.00478 0.00002 0.00000 0.00037 0.00037 -0.00440 D206 0.00185 -0.00003 0.00000 0.00025 0.00025 0.00210 D207 -3.14125 -0.00003 0.00000 -0.00020 -0.00020 -3.14145 D208 3.13642 0.00003 0.00000 0.00173 0.00172 3.13814 D209 -0.00668 0.00004 0.00000 0.00128 0.00127 -0.00541 Item Value Threshold Converged? Maximum Force 0.024536 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.445479 0.001800 NO RMS Displacement 0.059860 0.001200 NO Predicted change in Energy=-6.659464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140412 0.102019 -0.187219 2 6 0 2.493843 -0.298533 -0.150728 3 6 0 3.538404 0.618190 -0.130499 4 6 0 3.216202 2.011136 -0.147627 5 6 0 1.882971 2.440590 -0.189028 6 6 0 0.828685 1.526598 -0.214231 7 1 0 2.708894 -1.360023 -0.134122 8 1 0 1.678890 3.503571 -0.207152 9 8 0 4.172821 2.922600 -0.126854 10 1 0 5.043346 2.443959 -0.101308 11 8 0 0.230434 -0.830710 -0.193080 12 6 0 4.922529 0.250757 -0.089662 13 6 0 7.059012 0.298555 -0.030093 14 6 0 6.652804 -1.036903 -0.033338 15 6 0 8.414845 0.616375 0.005908 16 6 0 7.527497 -2.104866 -0.002567 17 6 0 9.312026 -0.441788 0.037430 18 1 0 8.746300 1.648387 0.008688 19 6 0 8.878905 -1.775881 0.033264 20 1 0 7.180952 -3.131439 -0.006578 21 1 0 10.376721 -0.235735 0.065791 22 1 0 9.616206 -2.571233 0.058346 23 6 0 -0.509047 2.011670 -0.269840 24 6 0 -2.115345 3.493146 -0.291354 25 6 0 -2.673949 2.217913 -0.362237 26 6 0 -2.868026 4.647809 -0.276185 27 6 0 -4.056178 2.032645 -0.441404 28 6 0 -4.252466 4.468041 -0.332900 29 1 0 -2.413021 5.629167 -0.221966 30 6 0 -4.827014 3.196029 -0.412317 31 1 0 -4.900688 5.337176 -0.318891 32 1 0 -5.908798 3.114335 -0.468280 33 7 0 5.921745 1.093132 -0.066660 34 8 0 -0.749810 3.355742 -0.244206 35 8 0 5.279316 -1.062409 -0.071394 36 30 0 -1.693032 -0.630996 -0.054373 37 7 0 -1.641437 1.306334 -0.340481 38 6 0 -4.662747 0.672949 -0.666037 39 1 0 -4.523101 0.383375 -1.715063 40 1 0 -5.748966 0.720823 -0.494132 41 7 0 -4.063155 -0.408030 0.142161 42 6 0 -4.505323 -1.720686 -0.334026 43 1 0 -5.574200 -1.724107 -0.589120 44 1 0 -4.373054 -2.443342 0.478832 45 6 0 -4.288340 -0.232095 1.574231 46 1 0 -4.165597 0.833825 1.795687 47 1 0 -5.312629 -0.501349 1.871483 48 6 0 -3.684787 -2.200813 -1.511112 49 6 0 -4.221938 -2.967078 -2.533864 50 7 0 -2.378107 -1.899693 -1.480790 51 6 0 -3.381270 -3.441102 -3.534566 52 1 0 -5.283115 -3.190448 -2.544122 53 6 0 -1.563442 -2.356215 -2.441180 54 6 0 -2.027266 -3.135885 -3.487517 55 1 0 -3.782482 -4.041373 -4.344464 56 1 0 -0.519381 -2.077295 -2.343255 57 1 0 -1.341141 -3.487834 -4.248617 58 6 0 -3.289970 -1.009848 2.405142 59 6 0 -3.581688 -1.429782 3.695663 60 7 0 -2.085962 -1.233397 1.859426 61 6 0 -2.598983 -2.074445 4.435774 62 1 0 -4.565840 -1.247742 4.113594 63 6 0 -1.133335 -1.853162 2.571553 64 6 0 -1.349535 -2.289319 3.866783 65 1 0 -2.808325 -2.407444 5.446991 66 1 0 -0.181598 -1.985128 2.067031 67 1 0 -0.556985 -2.786558 4.413202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248382 0.0423137 0.0386801 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5727.8801893320 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004108 -0.000071 0.000571 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85990660 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876573D+02 **** Warning!!: The largest beta MO coefficient is 0.23876573D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 66 NMult 60 NNew 6 Iteration 12 Dimension 72 NMult 66 NNew 6 Iteration 13 Dimension 76 NMult 72 NNew 4 Iteration 14 Dimension 78 NMult 76 NNew 2 Iteration 15 Dimension 80 NMult 78 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.045 Y2= 0.045 X2-Y2-1= 1.60D-14 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1=-9.99D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.016 Y2= 0.016 X2-Y2-1= 7.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.8502 -1.2239 0.0720 4.9266 0.3158 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1684 0.1242 -0.0075 0.0438 0.3038 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0616 0.1167 1.3310 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2678 0.6251 0.0327 -0.0167 0.0592 -0.0702 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -9.9878 -31.8792 -1.2652 -14.3774 91.20 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -80.6082 101.0464 -67.8105 -15.7908 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3115 -0.1520 -0.0005 0.4640 0.3094 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.5079 eV 822.21 nm f=0.0000 =2.000 159A ->160A 0.66895 159A ->161A 0.16775 159B ->160B -0.66895 159B ->161B -0.16775 159A <-160A 0.12400 159B <-160B -0.12400 Excited State 2: 3.000-A 2.5938 eV 477.99 nm f=0.0000 =2.000 153A ->160A -0.13424 156A ->160A -0.22987 158A ->160A 0.50248 158A ->161A 0.13263 158A ->165A -0.17471 159A ->170A 0.22146 153B ->160B 0.13424 156B ->160B 0.22987 158B ->160B -0.50248 158B ->161B -0.13263 158B ->165B 0.17471 159B ->170B -0.22146 Excited State 3: 1.000-A 2.6163 eV 473.90 nm f=0.3158 =0.000 159A ->160A 0.68001 159A ->161A 0.14497 159B ->160B 0.68001 159B ->161B 0.14497 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76376037 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-03 Max=1.13D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.04D-04 Max=5.79D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.49D-04 Max=4.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=9.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.54D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.76D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.63D-05 Max=7.54D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.32D-06 Max=5.52D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.18D-06 Max=3.12D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.91D-07 Max=4.65D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.25D-07 Max=2.91D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.28D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.27D-07 Max=9.98D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.38D-08 Max=4.33D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.64D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.84D-08 Max=7.85D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.99D-09 Max=3.73D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.23D-09 Max=2.23D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.93D-09 Max=8.30D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.87D-10 Max=5.18D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.47D-10 Max=5.21D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.42D-10 Max=5.64D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.06D-10 Max=2.95D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.26D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.19D-11 Max=3.75D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.46D-11 Max=2.48D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.78D-11 Max=1.20D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.16D-11 Max=1.38D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=7.19D-12 Max=7.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001852013 -0.010418742 0.000007211 2 6 -0.003236304 0.003361656 -0.000299802 3 6 0.007219611 -0.005077037 0.000094630 4 6 0.004225201 0.008846667 0.000193285 5 6 -0.003170487 -0.003407149 0.000073975 6 6 -0.005229662 0.008020170 -0.000195796 7 1 -0.001372712 -0.000397163 0.000021301 8 1 0.001742989 0.000292412 0.000020066 9 8 -0.022054844 0.004532698 -0.000612856 10 1 0.016556925 -0.000784907 0.000472280 11 8 0.004312325 0.004385826 0.000215791 12 6 -0.010706957 -0.003643965 -0.000287236 13 6 0.000391892 0.001287950 0.000014652 14 6 0.001961249 -0.000897183 0.000066497 15 6 -0.000545920 -0.000113199 -0.000017843 16 6 -0.000709778 0.000654936 -0.000018935 17 6 -0.000198618 -0.000814429 -0.000014981 18 1 -0.000008747 -0.000001213 -0.000000876 19 6 0.000783587 0.000351803 0.000022621 20 1 -0.000042226 -0.000018413 -0.000000820 21 1 -0.000031879 0.000095629 -0.000001140 22 1 -0.000114840 -0.000012111 -0.000005412 23 6 0.009216958 -0.005140089 0.000608842 24 6 -0.000736644 0.002699118 0.000144830 25 6 0.002469006 -0.002670606 -0.000081386 26 6 0.001223917 -0.001396372 -0.000014879 27 6 0.000406964 0.000035756 0.000253559 28 6 -0.001434145 -0.000743322 -0.000074026 29 1 -0.000039937 0.000140232 0.000016403 30 6 0.000487967 0.001599939 0.000166208 31 1 0.000253528 0.000092123 0.000017989 32 1 0.000017365 -0.000204720 -0.000001195 33 7 0.007635223 -0.005030068 0.000183278 34 8 -0.002266975 0.001602173 0.000047303 35 8 0.000611294 0.002331193 0.000016819 36 30 -0.006531541 0.003167738 0.000424024 37 7 -0.005980603 -0.001716503 -0.001106425 38 6 0.000130027 0.001266932 -0.000682959 39 1 0.000113410 -0.000159609 0.000061595 40 1 -0.000056844 -0.000248237 -0.000129780 41 7 -0.000140375 -0.001071776 0.000553916 42 6 -0.000037779 0.000296141 0.000116896 43 1 -0.000007182 0.000011733 0.000000047 44 1 -0.000002960 -0.000002394 0.000008231 45 6 0.000127333 -0.000033048 0.000166545 46 1 -0.000017558 0.000005000 -0.000007855 47 1 0.000026132 -0.000002068 0.000077083 48 6 0.000008822 0.000081045 0.000242454 49 6 0.000165555 -0.000133199 -0.000219616 50 7 0.001928545 -0.000527735 -0.000210616 51 6 -0.000322192 -0.000028467 0.000011926 52 1 -0.000026229 0.000021228 0.000036390 53 6 -0.000591326 -0.000065594 -0.000138923 54 6 0.000250755 0.000130524 0.000047163 55 1 -0.000016948 -0.000006543 0.000000133 56 1 0.000033207 -0.000059863 -0.000066444 57 1 0.000009070 0.000017788 0.000030705 58 6 -0.000280459 0.000542020 -0.000420917 59 6 0.000206666 -0.000189687 0.000234916 60 7 0.002370250 -0.000977089 -0.000345282 61 6 -0.000367002 0.000071078 0.000078253 62 1 -0.000026563 0.000040525 -0.000026575 63 6 -0.000645728 0.000048876 0.000438503 64 6 0.000243946 0.000055664 -0.000187272 65 1 -0.000014808 0.000020184 0.000013779 66 1 -0.000016735 -0.000123934 0.000010201 67 1 0.000001776 0.000009674 -0.000040455 ------------------------------------------------------------------- Cartesian Forces: Max 0.022054844 RMS 0.002936076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017261629 RMS 0.002175180 Search for a local minimum. Step number 2 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.93D-03 DEPred=-6.66D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9488D-01 Trust test= 8.90D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01033 0.01077 0.01155 0.01373 0.01545 Eigenvalues --- 0.01608 0.01651 0.01776 0.01839 0.01853 Eigenvalues --- 0.01902 0.01963 0.01985 0.02046 0.02061 Eigenvalues --- 0.02099 0.02100 0.02115 0.02118 0.02130 Eigenvalues --- 0.02138 0.02141 0.02151 0.02157 0.02161 Eigenvalues --- 0.02162 0.02172 0.02174 0.02176 0.02217 Eigenvalues --- 0.02223 0.02224 0.02228 0.02231 0.02235 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02253 Eigenvalues --- 0.02257 0.02261 0.02264 0.02280 0.02281 Eigenvalues --- 0.02344 0.02348 0.02371 0.02392 0.02395 Eigenvalues --- 0.02432 0.02532 0.02570 0.02867 0.03213 Eigenvalues --- 0.03294 0.04695 0.04969 0.05045 0.06486 Eigenvalues --- 0.06590 0.07049 0.07181 0.07851 0.08800 Eigenvalues --- 0.09796 0.09923 0.10079 0.10284 0.11427 Eigenvalues --- 0.12699 0.12961 0.14107 0.14742 0.14936 Eigenvalues --- 0.15179 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.17158 0.17515 Eigenvalues --- 0.18054 0.20221 0.20362 0.21491 0.22000 Eigenvalues --- 0.22000 0.22003 0.22101 0.22197 0.22607 Eigenvalues --- 0.22635 0.22685 0.23335 0.23455 0.23592 Eigenvalues --- 0.23956 0.24528 0.24558 0.24576 0.24624 Eigenvalues --- 0.24756 0.24968 0.24993 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.29577 0.30061 0.30607 Eigenvalues --- 0.32531 0.33478 0.33606 0.33686 0.33807 Eigenvalues --- 0.34090 0.34190 0.34203 0.34590 0.35278 Eigenvalues --- 0.35322 0.35344 0.35392 0.35392 0.35393 Eigenvalues --- 0.35422 0.35428 0.35431 0.35447 0.35484 Eigenvalues --- 0.35523 0.35564 0.35578 0.35578 0.35580 Eigenvalues --- 0.35613 0.35637 0.36721 0.37241 0.38592 Eigenvalues --- 0.39266 0.39627 0.40980 0.41435 0.43006 Eigenvalues --- 0.43129 0.43292 0.43358 0.43571 0.44006 Eigenvalues --- 0.44163 0.44173 0.44359 0.44755 0.45064 Eigenvalues --- 0.45857 0.46649 0.46916 0.47112 0.47254 Eigenvalues --- 0.47499 0.47526 0.48072 0.48090 0.48374 Eigenvalues --- 0.48384 0.48679 0.49206 0.50772 0.51557 Eigenvalues --- 0.51617 0.53126 0.53812 0.55883 0.56085 Eigenvalues --- 0.56255 0.60939 0.61626 0.643851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.60899686D-03 EMin= 1.03271678D-02 Quartic linear search produced a step of -0.08365. Iteration 1 RMS(Cart)= 0.06299080 RMS(Int)= 0.00090324 Iteration 2 RMS(Cart)= 0.00173123 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001538 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66816 -0.00338 -0.00121 0.00013 -0.00107 2.66709 R2 2.75623 0.00164 -0.00473 0.03061 0.02583 2.78206 R3 2.46251 -0.00345 0.00227 -0.01965 -0.01738 2.44513 R4 2.62658 0.00346 -0.00051 0.01006 0.00960 2.63618 R5 2.04692 0.00012 0.00007 -0.00011 -0.00004 2.04687 R6 2.70198 0.01362 -0.00153 0.03954 0.03804 2.74003 R7 2.70731 0.00055 0.00339 -0.01981 -0.01642 2.69089 R8 2.64808 0.00240 -0.00361 0.02742 0.02381 2.67189 R9 2.49724 -0.00140 0.00356 -0.02444 -0.02087 2.47637 R10 2.63719 -0.00170 0.00199 -0.01626 -0.01432 2.62287 R11 2.04571 -0.00004 0.00007 -0.00053 -0.00046 2.04525 R12 2.69106 -0.00413 0.00177 -0.02074 -0.01899 2.67207 R13 1.87794 0.01489 0.00000 0.00000 0.00000 1.87794 R14 3.66375 0.00311 -0.00434 0.04301 0.03868 3.70244 R15 2.47010 0.00418 -0.00150 0.01532 0.01383 2.48393 R16 2.57172 -0.00033 -0.00039 0.00231 0.00194 2.57366 R17 2.63782 -0.00119 -0.00056 0.00038 -0.00020 2.63762 R18 2.63248 -0.00049 -0.00013 -0.00020 -0.00034 2.63215 R19 2.62261 -0.00089 0.00049 -0.00486 -0.00438 2.61823 R20 2.60931 -0.00068 0.00019 -0.00258 -0.00239 2.60692 R21 2.59696 0.00111 -0.00034 0.00385 0.00350 2.60046 R22 2.62232 0.00029 -0.00012 0.00141 0.00129 2.62361 R23 2.04834 0.00000 0.00000 -0.00001 -0.00001 2.04833 R24 2.62925 0.00026 -0.00028 0.00234 0.00206 2.63131 R25 2.04751 0.00003 0.00000 0.00010 0.00010 2.04761 R26 2.65062 -0.00055 0.00015 -0.00183 -0.00168 2.64894 R27 2.05002 -0.00001 -0.00001 0.00005 0.00004 2.05005 R28 2.05001 -0.00007 -0.00001 -0.00014 -0.00015 2.04986 R29 2.58081 0.00230 -0.00189 0.01618 0.01429 2.59511 R30 2.52460 0.00353 -0.00301 0.02480 0.02180 2.54640 R31 2.63431 0.00089 -0.00115 0.00781 0.00665 2.64096 R32 2.60481 -0.00127 0.00031 -0.00434 -0.00403 2.60078 R33 2.59505 -0.00060 -0.00005 -0.00114 -0.00119 2.59386 R34 2.63964 -0.00034 -0.00045 0.00153 0.00106 2.64070 R35 2.60311 -0.00215 0.00151 -0.01406 -0.01255 2.59056 R36 2.64035 0.00039 -0.00090 0.00650 0.00560 2.64595 R37 2.04670 0.00011 0.00002 0.00017 0.00019 2.04689 R38 2.63784 0.00057 -0.00049 0.00419 0.00370 2.64154 R39 2.84538 -0.00004 0.00038 -0.00267 -0.00230 2.84307 R40 2.64185 -0.00112 0.00052 -0.00525 -0.00473 2.63712 R41 2.04910 -0.00008 -0.00001 -0.00012 -0.00013 2.04897 R42 2.05282 0.00000 -0.00005 0.00029 0.00024 2.05307 R43 3.70202 -0.00270 0.00224 -0.02686 -0.02460 3.67742 R44 3.83274 0.00003 -0.00017 -0.00017 -0.00033 3.83241 R45 3.86351 -0.00006 0.00026 -0.00374 -0.00348 3.86003 R46 2.07337 0.00000 -0.00013 0.00079 0.00066 2.07403 R47 2.08017 0.00003 -0.00001 0.00015 0.00014 2.08031 R48 2.79092 0.00092 -0.00019 0.00399 0.00379 2.79471 R49 2.76787 -0.00025 0.00018 -0.00133 -0.00116 2.76671 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D119 -1.26344 -0.00046 0.00008 -0.00387 -0.00380 -1.26724 D120 2.93584 0.00022 0.00044 -0.00287 -0.00245 2.93339 D121 -0.29136 0.00008 0.00067 -0.00703 -0.00637 -0.29774 D122 -1.55688 -0.00049 0.00035 -0.00854 -0.00820 -1.56508 D123 1.49910 -0.00063 0.00058 -0.01269 -0.01213 1.48697 D124 1.00036 0.00078 -0.00041 0.01039 0.00998 1.01033 D125 -2.22684 0.00063 -0.00018 0.00623 0.00605 -2.22080 D126 2.93305 -0.00062 0.00008 -0.00412 -0.00404 2.92901 D127 -0.20687 -0.00050 -0.00005 -0.00172 -0.00177 -0.20865 D128 1.17460 0.00032 0.00008 0.00249 0.00258 1.17718 D129 -1.96533 0.00044 -0.00005 0.00489 0.00485 -1.96047 D130 -1.41897 -0.00079 0.00082 -0.01552 -0.01470 -1.43366 D131 1.72430 -0.00068 0.00069 -0.01312 -0.01243 1.71187 D132 -2.93281 -0.00008 0.00088 -0.00887 -0.00799 -2.94081 D133 1.13603 -0.00007 0.00105 -0.01369 -0.01266 1.12337 D134 -0.82692 -0.00003 0.00037 -0.00528 -0.00492 -0.83184 D135 -3.04127 -0.00002 0.00053 -0.01009 -0.00958 -3.05085 D136 1.18300 -0.00017 0.00054 -0.00781 -0.00726 1.17574 D137 -1.03135 -0.00016 0.00070 -0.01262 -0.01193 -1.04328 D138 -0.72079 -0.00017 -0.00003 -0.00222 -0.00224 -0.72304 D139 -2.76789 -0.00018 0.00022 -0.00344 -0.00322 -2.77112 D140 1.44811 -0.00026 0.00020 -0.00334 -0.00313 1.44498 D141 1.49691 -0.00001 0.00004 0.00102 0.00107 1.49798 D142 -0.55020 -0.00001 0.00029 -0.00021 0.00009 -0.55011 D143 -2.61737 -0.00010 0.00027 -0.00010 0.00018 -2.61719 D144 -0.70430 0.00016 -0.00019 0.00414 0.00396 -0.70035 D145 1.33759 0.00018 -0.00018 0.00418 0.00400 1.34159 D146 -2.77821 0.00024 -0.00021 0.00466 0.00445 -2.77375 D147 -2.90439 -0.00004 -0.00007 -0.00007 -0.00015 -2.90454 D148 -0.86249 -0.00002 -0.00006 -0.00004 -0.00010 -0.86260 D149 1.30489 0.00004 -0.00010 0.00044 0.00035 1.30524 D150 -2.55539 -0.00006 0.00000 -0.00100 -0.00100 -2.55639 D151 0.64296 -0.00019 0.00014 -0.00344 -0.00330 0.63965 D152 -0.37103 -0.00004 0.00013 -0.00146 -0.00134 -0.37237 D153 2.82732 -0.00017 0.00027 -0.00391 -0.00364 2.82368 D154 1.65372 -0.00001 0.00010 -0.00152 -0.00142 1.65230 D155 -1.43112 -0.00015 0.00024 -0.00397 -0.00372 -1.43483 D156 -2.69370 -0.00005 -0.00017 0.00096 0.00078 -2.69292 D157 0.49176 0.00006 -0.00004 -0.00082 -0.00087 0.49089 D158 1.52605 -0.00002 -0.00042 0.00298 0.00256 1.52861 D159 -1.57166 0.00010 -0.00030 0.00121 0.00090 -1.57076 D160 -0.50311 0.00002 -0.00026 0.00228 0.00202 -0.50110 D161 2.68235 0.00013 -0.00013 0.00050 0.00036 2.68272 D162 -3.06903 -0.00014 0.00014 -0.00295 -0.00279 -3.07182 D163 0.07025 -0.00011 0.00007 -0.00180 -0.00172 0.06854 D164 0.01295 0.00001 -0.00001 -0.00036 -0.00036 0.01259 D165 -3.13095 0.00003 -0.00008 0.00079 0.00072 -3.13024 D166 -0.15616 0.00007 0.00005 -0.00047 -0.00042 -0.15658 D167 3.07033 0.00016 -0.00014 0.00322 0.00307 3.07340 D168 3.04132 -0.00006 0.00019 -0.00287 -0.00268 3.03864 D169 -0.01538 0.00004 -0.00001 0.00082 0.00081 -0.01457 D170 -0.00117 -0.00003 0.00001 -0.00018 -0.00017 -0.00133 D171 -3.14014 0.00000 -0.00003 0.00042 0.00039 -3.13975 D172 -3.14043 -0.00006 0.00009 -0.00134 -0.00125 3.14151 D173 0.00379 -0.00003 0.00004 -0.00074 -0.00070 0.00309 D174 -3.04923 0.00011 -0.00022 0.00368 0.00347 -3.04576 D175 0.09496 0.00012 -0.00009 0.00282 0.00273 0.09769 D176 0.00595 -0.00005 0.00002 -0.00073 -0.00071 0.00524 D177 -3.13305 -0.00005 0.00014 -0.00160 -0.00146 -3.13450 D178 -0.00775 0.00001 -0.00001 0.00027 0.00026 -0.00750 D179 3.14077 0.00002 -0.00006 0.00059 0.00053 3.14131 D180 3.13121 -0.00002 0.00004 -0.00034 -0.00030 3.13091 D181 -0.00345 0.00000 -0.00001 -0.00002 -0.00002 -0.00347 D182 0.00562 0.00003 -0.00001 0.00019 0.00018 0.00580 D183 3.14038 0.00002 0.00004 -0.00013 -0.00009 3.14029 D184 -3.13874 0.00002 -0.00014 0.00112 0.00098 -3.13776 D185 -0.00398 0.00001 -0.00010 0.00080 0.00071 -0.00327 D186 -3.07932 0.00014 0.00023 -0.00236 -0.00214 -3.08146 D187 0.05701 0.00009 0.00017 -0.00228 -0.00211 0.05489 D188 0.01662 0.00002 0.00010 -0.00050 -0.00040 0.01622 D189 -3.13023 -0.00002 0.00004 -0.00042 -0.00038 -3.13061 D190 -0.06094 -0.00006 -0.00047 0.00610 0.00561 -0.05533 D191 3.07898 -0.00018 -0.00034 0.00370 0.00336 3.08234 D192 3.12420 0.00006 -0.00035 0.00434 0.00397 3.12817 D193 -0.01906 -0.00006 -0.00022 0.00194 0.00172 -0.01734 D194 -0.00468 0.00002 0.00006 -0.00090 -0.00084 -0.00552 D195 3.13896 -0.00002 -0.00004 -0.00010 -0.00014 3.13881 D196 -3.14095 0.00007 0.00012 -0.00098 -0.00087 3.14137 D197 0.00269 0.00003 0.00001 -0.00018 -0.00017 0.00252 D198 -3.13363 -0.00006 0.00031 -0.00436 -0.00406 -3.13769 D199 0.01317 -0.00012 0.00042 -0.00562 -0.00521 0.00796 D200 0.00962 0.00005 0.00018 -0.00196 -0.00178 0.00784 D201 -3.12676 0.00000 0.00029 -0.00322 -0.00293 -3.12969 D202 -0.00434 -0.00002 -0.00010 0.00088 0.00079 -0.00355 D203 3.13924 -0.00001 -0.00013 0.00146 0.00132 3.14057 D204 3.13521 0.00002 0.00001 0.00008 0.00008 3.13529 D205 -0.00440 0.00003 -0.00003 0.00065 0.00062 -0.00378 D206 0.00210 -0.00002 -0.00002 0.00054 0.00052 0.00262 D207 -3.14145 -0.00003 0.00002 -0.00003 -0.00001 -3.14146 D208 3.13814 0.00004 -0.00014 0.00190 0.00176 3.13990 D209 -0.00541 0.00003 -0.00011 0.00134 0.00123 -0.00418 Item Value Threshold Converged? Maximum Force 0.017262 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.466264 0.001800 NO RMS Displacement 0.063696 0.001200 NO Predicted change in Energy=-2.917280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154106 0.166261 -0.189186 2 6 0 2.514028 -0.209534 -0.152638 3 6 0 3.561703 0.711369 -0.133781 4 6 0 3.185020 2.111404 -0.153696 5 6 0 1.829500 2.511117 -0.197442 6 6 0 0.789574 1.592227 -0.222607 7 1 0 2.732114 -1.270295 -0.131261 8 1 0 1.614486 3.571626 -0.218977 9 8 0 4.065868 3.081468 -0.135588 10 1 0 4.993194 2.725357 -0.107055 11 8 0 0.264000 -0.772839 -0.188267 12 6 0 4.930927 0.322672 -0.091432 13 6 0 7.081324 0.298433 -0.029866 14 6 0 6.629859 -1.022301 -0.031830 15 6 0 8.447226 0.568745 0.006723 16 6 0 7.466415 -2.118747 0.000798 17 6 0 9.307717 -0.520278 0.040089 18 1 0 8.814331 1.588616 0.008531 19 6 0 8.829766 -1.838035 0.037231 20 1 0 7.083682 -3.132444 -0.002319 21 1 0 10.378772 -0.350302 0.068935 22 1 0 9.538449 -2.658842 0.063713 23 6 0 -0.551599 2.036009 -0.283503 24 6 0 -2.200935 3.478606 -0.313567 25 6 0 -2.725532 2.185070 -0.381891 26 6 0 -2.984330 4.610107 -0.302075 27 6 0 -4.103564 1.966846 -0.460145 28 6 0 -4.366817 4.395916 -0.359895 29 1 0 -2.555377 5.603325 -0.249438 30 6 0 -4.906130 3.111077 -0.435775 31 1 0 -5.036146 5.248856 -0.348697 32 1 0 -5.985343 2.999423 -0.492120 33 7 0 5.970920 1.126181 -0.068216 34 8 0 -0.832786 3.380035 -0.263402 35 8 0 5.254494 -1.000099 -0.071124 36 30 0 -1.684692 -0.621614 -0.052738 37 7 0 -1.678443 1.300650 -0.355734 38 6 0 -4.670278 0.590812 -0.681180 39 1 0 -4.514636 0.294004 -1.726291 40 1 0 -5.758686 0.607773 -0.516993 41 7 0 -4.046864 -0.468392 0.141366 42 6 0 -4.454764 -1.796494 -0.320476 43 1 0 -5.522872 -1.830537 -0.576635 44 1 0 -4.304466 -2.507469 0.499646 45 6 0 -4.275400 -0.279535 1.570942 46 1 0 -4.179027 0.792331 1.776717 47 1 0 -5.292102 -0.570268 1.874001 48 6 0 -3.620758 -2.266670 -1.492307 49 6 0 -4.136767 -3.058205 -2.506953 50 7 0 -2.322986 -1.927720 -1.466792 51 6 0 -3.285010 -3.517640 -3.504594 52 1 0 -5.191309 -3.311125 -2.513183 53 6 0 -1.497827 -2.370106 -2.425230 54 6 0 -1.940168 -3.172741 -3.463066 55 1 0 -3.670213 -4.136804 -4.308016 56 1 0 -0.461693 -2.061081 -2.335318 57 1 0 -1.245275 -3.511577 -4.222128 58 6 0 -3.256900 -1.020400 2.410232 59 6 0 -3.537104 -1.431724 3.706376 60 7 0 -2.047938 -1.221294 1.865809 61 6 0 -2.539460 -2.043589 4.453545 62 1 0 -4.525184 -1.267907 4.122521 63 6 0 -1.081265 -1.811041 2.585047 64 6 0 -1.285754 -2.236421 3.885453 65 1 0 -2.740233 -2.368971 5.468976 66 1 0 -0.126544 -1.930001 2.083316 67 1 0 -0.481395 -2.709016 4.436423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1240191 0.0424629 0.0387211 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5724.3016674149 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003966 -0.000003 -0.004482 Ang= 0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85532217 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876108D+02 **** Warning!!: The largest beta MO coefficient is 0.23876108D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 66 NMult 60 NNew 6 Iteration 12 Dimension 68 NMult 66 NNew 2 Iteration 13 Dimension 70 NMult 68 NNew 2 Iteration 14 Dimension 72 NMult 70 NNew 2 Iteration 15 Dimension 74 NMult 72 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.056 Y2= 0.056 X2-Y2-1=-3.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.065 Y2= 0.065 X2-Y2-1= 4.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.018 Y2= 0.018 X2-Y2-1= 2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9560 -1.2344 0.0808 5.3560 0.3290 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1710 0.1213 -0.0081 0.0440 0.3184 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0589 0.1257 1.3705 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2279 0.6271 0.0348 -0.0450 0.0638 -0.0719 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -12.1463 -35.2752 2.4476 -14.9913 91.16 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -81.4875 109.7572 -78.3219 -16.6841 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3344 -0.1498 -0.0007 0.4848 0.3232 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.3628 eV 909.79 nm f=0.0000 =2.000 159A ->160A 0.68333 159A ->161A 0.12954 159B ->160B -0.68333 159B ->161B -0.12954 159A <-160A 0.14243 159B <-160B -0.14243 Excited State 2: 3.000-A 2.4965 eV 496.63 nm f=0.0000 =2.000 153A ->160A -0.13928 156A ->160A -0.21826 158A ->160A 0.51857 158A ->161A 0.10565 158A ->165A -0.18140 159A ->170A 0.22098 153B ->160B 0.13928 156B ->160B 0.21826 158B ->160B -0.51857 158B ->161B -0.10565 158B ->165B 0.18140 159B ->170B -0.22098 Excited State 3: 1.000-A 2.5072 eV 494.52 nm f=0.3290 =0.000 159A ->160A 0.68819 159A ->161A 0.10571 159B ->160B 0.68819 159B ->161B 0.10571 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76318518 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.07D-04 Max=6.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.58D-04 Max=5.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.10D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=3.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.62D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.71D-05 Max=8.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.72D-06 Max=5.62D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.35D-06 Max=3.36D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-06 Max=1.27D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.50D-07 Max=6.94D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.65D-07 Max=3.37D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.52D-07 Max=1.49D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.23D-08 Max=4.05D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.00D-08 Max=2.70D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.09D-08 Max=9.22D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.69D-09 Max=3.61D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.79D-09 Max=2.04D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.19D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.16D-09 Max=5.82D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.99D-10 Max=3.30D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.42D-10 Max=3.19D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.91D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.27D-10 Max=1.10D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.96D-11 Max=6.19D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.98D-11 Max=3.19D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.98D-11 Max=1.51D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.29D-11 Max=1.74D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=8.35D-12 Max=1.13D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 0 RMS=4.88D-12 Max=4.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 32 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508968 0.000478851 0.000008568 2 6 -0.002138218 0.004973284 -0.000072453 3 6 -0.009948186 0.009008200 -0.000247479 4 6 -0.006095089 -0.010028106 -0.000297414 5 6 0.006175858 -0.003607094 0.000201808 6 6 0.004537643 -0.005918814 -0.000002204 7 1 -0.000842971 -0.000282510 -0.000034020 8 1 0.002210427 0.000860494 0.000083735 9 8 0.009469892 0.007159923 0.000390461 10 1 0.001480091 -0.006036216 -0.000075509 11 8 -0.003834452 -0.002941733 0.000196344 12 6 0.011541696 0.003962729 0.000350195 13 6 -0.004782134 0.000179437 -0.000113257 14 6 -0.001408144 -0.000323587 -0.000060044 15 6 0.000326375 -0.000193553 0.000009336 16 6 0.000187833 -0.000689054 -0.000007257 17 6 -0.000203390 0.000552742 0.000000706 18 1 0.000008286 0.000010575 -0.000000352 19 6 -0.000698341 -0.000196640 -0.000021545 20 1 0.000103813 -0.000111823 0.000001489 21 1 0.000006899 0.000089166 -0.000001132 22 1 -0.000092285 -0.000042671 -0.000003539 23 6 -0.005349504 -0.001791798 -0.000069426 24 6 -0.000711735 -0.000403206 0.000027738 25 6 -0.000807916 0.002417551 0.000144983 26 6 -0.001022312 0.000053106 -0.000063777 27 6 0.000729341 0.000886949 -0.000173888 28 6 0.001382384 0.000226764 0.000130315 29 1 -0.000087437 0.000140718 -0.000001192 30 6 0.000415215 -0.000715882 0.000060624 31 1 0.000279084 0.000114496 0.000012321 32 1 0.000091838 -0.000260073 -0.000021253 33 7 -0.006703744 0.006361538 -0.000116792 34 8 -0.001068886 -0.003715397 -0.000069708 35 8 0.000923270 -0.002052527 0.000012303 36 30 -0.003022985 0.000200635 0.000283450 37 7 0.006411757 0.002883746 -0.000736960 38 6 -0.000481008 -0.000142916 -0.000290156 39 1 0.000126801 0.000191815 0.000196372 40 1 0.000033095 -0.000140352 -0.000172637 41 7 -0.000172974 -0.000161321 0.000284556 42 6 -0.000096696 0.000001462 -0.000069989 43 1 0.000000908 0.000050894 0.000030303 44 1 -0.000015781 0.000105643 0.000053223 45 6 -0.000041246 0.000114333 0.000315533 46 1 -0.000109810 -0.000086274 0.000126568 47 1 0.000055690 -0.000000089 -0.000021723 48 6 0.000190398 0.000023456 -0.000042036 49 6 -0.000086542 0.000021402 0.000078742 50 7 0.001759084 -0.000617941 -0.000550719 51 6 -0.000027639 -0.000061404 -0.000103510 52 1 -0.000044041 -0.000025365 0.000019719 53 6 -0.000299690 0.000037261 -0.000019741 54 6 -0.000204197 -0.000016802 0.000001156 55 1 -0.000026855 -0.000010545 0.000010245 56 1 0.000060945 0.000126404 0.000325206 57 1 0.000022437 0.000026465 0.000033481 58 6 0.000092963 0.000125763 -0.000019132 59 6 -0.000108601 0.000075738 -0.000058606 60 7 0.002119678 -0.001165264 0.000210089 61 6 -0.000027678 -0.000056894 0.000099406 62 1 -0.000048053 0.000012312 0.000017979 63 6 -0.000417237 0.000034409 0.000203981 64 6 -0.000193701 0.000081334 0.000021015 65 1 -0.000021482 0.000025066 0.000009731 66 1 -0.000026903 0.000164044 -0.000366058 67 1 0.000015191 0.000017147 -0.000048172 ------------------------------------------------------------------- Cartesian Forces: Max 0.011541696 RMS 0.002296442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021181197 RMS 0.002308955 Search for a local minimum. Step number 3 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.75D-04 DEPred=-2.92D-03 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.67D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57263. Iteration 1 RMS(Cart)= 0.03639556 RMS(Int)= 0.00029742 Iteration 2 RMS(Cart)= 0.00053410 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66709 -0.00359 0.00061 0.00000 0.00061 2.66770 R2 2.78206 -0.00280 -0.01479 0.00000 -0.01478 2.76728 R3 2.44513 0.00404 0.00995 0.00000 0.00995 2.45508 R4 2.63618 -0.00022 -0.00549 0.00000 -0.00550 2.63067 R5 2.04687 0.00012 0.00003 0.00000 0.00003 2.04690 R6 2.74003 -0.01955 -0.02178 0.00000 -0.02179 2.71823 R7 2.69089 -0.00288 0.00940 0.00000 0.00940 2.70029 R8 2.67189 -0.00844 -0.01363 0.00000 -0.01363 2.65825 R9 2.47637 0.00826 0.01195 0.00000 0.01195 2.48832 R10 2.62287 0.00532 0.00820 0.00000 0.00821 2.63108 R11 2.04525 0.00042 0.00026 0.00000 0.00026 2.04552 R12 2.67207 0.00109 0.01087 0.00000 0.01088 2.68295 R13 1.87794 0.00359 0.00000 0.00000 0.00000 1.87794 R14 3.70244 -0.00087 -0.02215 0.00000 -0.02216 3.68028 R15 2.48393 -0.00538 -0.00792 0.00000 -0.00793 2.47600 R16 2.57366 0.00020 -0.00111 0.00000 -0.00112 2.57254 R17 2.63762 0.00165 0.00012 0.00000 0.00012 2.63774 R18 2.63215 0.00010 0.00019 0.00000 0.00019 2.63234 R19 2.61823 -0.00141 0.00251 0.00000 0.00251 2.62074 R20 2.60692 0.00020 0.00137 0.00000 0.00137 2.60829 R21 2.60046 -0.00326 -0.00201 0.00000 -0.00201 2.59846 R22 2.62361 -0.00029 -0.00074 0.00000 -0.00074 2.62287 R23 2.04833 0.00001 0.00001 0.00000 0.00001 2.04834 R24 2.63131 -0.00070 -0.00118 0.00000 -0.00118 2.63013 R25 2.04761 0.00007 -0.00006 0.00000 -0.00006 2.04755 R26 2.64894 0.00044 0.00096 0.00000 0.00096 2.64990 R27 2.05005 0.00002 -0.00002 0.00000 -0.00002 2.05003 R28 2.04986 -0.00003 0.00008 0.00000 0.00008 2.04994 R29 2.59511 -0.00237 -0.00819 0.00000 -0.00819 2.58692 R30 2.54640 -0.00436 -0.01248 0.00000 -0.01248 2.53392 R31 2.64096 -0.00216 -0.00381 0.00000 -0.00381 2.63715 R32 2.60078 -0.00018 0.00231 0.00000 0.00231 2.60309 R33 2.59386 -0.00127 0.00068 0.00000 0.00068 2.59454 R34 2.64070 -0.00099 -0.00061 0.00000 -0.00060 2.64009 R35 2.59056 0.00157 0.00719 0.00000 0.00719 2.59775 R36 2.64595 -0.00155 -0.00320 0.00000 -0.00321 2.64274 R37 2.04689 0.00009 -0.00011 0.00000 -0.00011 2.04678 R38 2.64154 -0.00078 -0.00212 0.00000 -0.00212 2.63942 R39 2.84307 0.00041 0.00132 0.00000 0.00132 2.84440 R40 2.63712 0.00043 0.00271 0.00000 0.00271 2.63983 R41 2.04897 -0.00008 0.00008 0.00000 0.00008 2.04904 R42 2.05307 -0.00007 -0.00014 0.00000 -0.00014 2.05293 R43 3.67742 0.00093 0.01408 0.00000 0.01408 3.69150 R44 3.83241 -0.00001 0.00019 0.00000 0.00018 3.83260 R45 3.86003 0.00014 0.00199 0.00000 0.00199 3.86202 R46 2.07403 -0.00022 -0.00038 0.00000 -0.00038 2.07366 R47 2.08031 -0.00006 -0.00008 0.00000 -0.00008 2.08023 R48 2.79471 0.00046 -0.00217 0.00000 -0.00217 2.79254 R49 2.76671 -0.00004 0.00066 0.00000 0.00067 2.76738 R50 2.75899 0.00024 0.00033 0.00000 0.00034 2.75933 R51 2.07666 -0.00001 -0.00002 0.00000 -0.00002 2.07664 R52 2.07067 -0.00003 -0.00010 0.00000 -0.00010 2.07057 R53 2.85956 0.00021 -0.00017 0.00000 -0.00017 2.85939 R54 2.07055 -0.00007 -0.00012 0.00000 -0.00012 2.07043 R55 2.07875 -0.00006 -0.00002 0.00000 -0.00002 2.07873 R56 2.86007 0.00012 0.00051 0.00000 0.00051 2.86058 R57 2.62005 -0.00002 -0.00023 0.00000 -0.00023 2.61982 R58 2.53516 0.00009 -0.00030 0.00000 -0.00030 2.53486 R59 2.62655 0.00002 0.00038 0.00000 0.00038 2.62693 R60 2.04934 0.00005 0.00002 0.00000 0.00002 2.04936 R61 2.53195 -0.00052 -0.00031 0.00000 -0.00031 2.53164 R62 2.62480 0.00009 -0.00023 0.00000 -0.00023 2.62458 R63 2.05036 0.00001 0.00000 0.00000 0.00000 2.05036 R64 2.61643 0.00015 0.00033 0.00000 0.00033 2.61676 R65 2.05029 0.00012 0.00015 0.00000 0.00015 2.05044 R66 2.04742 -0.00002 0.00002 0.00000 0.00002 2.04745 R67 2.62372 -0.00005 -0.00031 0.00000 -0.00031 2.62341 R68 2.53417 0.00031 -0.00037 0.00000 -0.00038 2.53379 R69 2.62389 -0.00002 0.00044 0.00000 0.00044 2.62433 R70 2.04956 0.00005 0.00002 0.00000 0.00002 2.04958 R71 2.53502 -0.00063 -0.00033 0.00000 -0.00033 2.53469 R72 2.62644 0.00008 -0.00025 0.00000 -0.00025 2.62619 R73 2.05040 0.00001 0.00000 0.00000 0.00000 2.05040 R74 2.61426 0.00011 0.00030 0.00000 0.00030 2.61457 R75 2.05049 0.00013 0.00019 0.00000 0.00019 2.05068 R76 2.04746 -0.00002 0.00002 0.00000 0.00002 2.04749 A1 2.09102 -0.00584 -0.00961 0.00000 -0.00961 2.08141 A2 2.05961 0.00397 -0.00203 0.00000 -0.00204 2.05757 A3 2.13255 0.00187 0.01165 0.00000 0.01165 2.14420 A4 2.15103 -0.00172 -0.00992 0.00000 -0.00993 2.14111 A5 2.04348 -0.00004 0.00868 0.00000 0.00868 2.05216 A6 2.08865 0.00176 0.00125 0.00000 0.00126 2.08990 A7 2.02876 0.00776 0.01989 0.00000 0.01988 2.04863 A8 2.14403 0.01342 0.01027 0.00000 0.01028 2.15431 A9 2.11038 -0.02118 -0.03016 0.00000 -0.03015 2.08024 A10 2.12052 -0.00159 -0.00612 0.00000 -0.00613 2.11440 A11 2.14118 -0.01298 -0.02107 0.00000 -0.02107 2.12011 A12 2.02148 0.01457 0.02719 0.00000 0.02720 2.04867 A13 2.13141 -0.00130 -0.00883 0.00000 -0.00882 2.12259 A14 2.05792 -0.00174 0.00826 0.00000 0.00826 2.06618 A15 2.09382 0.00304 0.00058 0.00000 0.00057 2.09439 A16 2.04353 0.00269 0.01462 0.00000 0.01463 2.05816 A17 2.14103 -0.00216 -0.00382 0.00000 -0.00382 2.13721 A18 2.09862 -0.00053 -0.01079 0.00000 -0.01081 2.08782 A19 1.94160 -0.00953 -0.03646 0.00000 -0.03646 1.90514 A20 2.25009 -0.00155 -0.00696 0.00000 -0.00696 2.24313 A21 2.20738 -0.01135 -0.01459 0.00000 -0.01459 2.19279 A22 2.08750 0.00440 0.00471 0.00000 0.00471 2.09221 A23 1.98830 0.00695 0.00988 0.00000 0.00988 1.99818 A24 2.09539 -0.00115 0.00046 0.00000 0.00046 2.09585 A25 1.88184 0.00269 0.00191 0.00000 0.00192 1.88376 A26 2.30596 -0.00154 -0.00238 0.00000 -0.00238 2.30358 A27 2.16024 0.00084 -0.00022 0.00000 -0.00022 2.16001 A28 1.88394 -0.00066 0.00037 0.00000 0.00037 1.88432 A29 2.23901 -0.00017 -0.00015 0.00000 -0.00015 2.23886 A30 2.04451 0.00029 -0.00020 0.00000 -0.00020 2.04431 A31 2.11153 -0.00014 0.00009 0.00000 0.00009 2.11162 A32 2.12715 -0.00015 0.00011 0.00000 0.00011 2.12726 A33 2.01987 -0.00049 -0.00073 0.00000 -0.00073 2.01914 A34 2.12857 0.00039 0.00055 0.00000 0.00055 2.12912 A35 2.13474 0.00011 0.00018 0.00000 0.00018 2.13492 A36 2.12470 0.00036 -0.00030 0.00000 -0.00030 2.12440 A37 2.08249 -0.00027 0.00042 0.00000 0.00042 2.08291 A38 2.07599 -0.00009 -0.00012 0.00000 -0.00012 2.07587 A39 2.12165 0.00015 0.00100 0.00000 0.00100 2.12265 A40 2.08033 -0.00018 -0.00025 0.00000 -0.00025 2.08008 A41 2.08120 0.00003 -0.00074 0.00000 -0.00074 2.08046 A42 2.09526 -0.00152 -0.00042 0.00000 -0.00043 2.09483 A43 2.24492 0.00174 -0.00420 0.00000 -0.00418 2.24074 A44 1.94299 -0.00022 0.00462 0.00000 0.00461 1.94760 A45 2.15042 0.00084 0.00023 0.00000 0.00023 2.15065 A46 1.88543 -0.00148 -0.00047 0.00000 -0.00047 1.88496 A47 2.24734 0.00065 0.00024 0.00000 0.00024 2.24757 A48 2.11467 0.00000 0.00220 0.00000 0.00220 2.11687 A49 1.88546 -0.00006 -0.00318 0.00000 -0.00318 1.88228 A50 2.28306 0.00006 0.00097 0.00000 0.00098 2.28403 A51 2.02185 -0.00055 -0.00196 0.00000 -0.00195 2.01989 A52 2.12805 0.00042 0.00088 0.00000 0.00088 2.12893 A53 2.13328 0.00014 0.00108 0.00000 0.00108 2.13436 A54 2.02348 -0.00022 -0.00169 0.00000 -0.00169 2.02179 A55 2.12060 0.00022 0.00292 0.00000 0.00293 2.12353 A56 2.13527 0.00000 -0.00115 0.00000 -0.00116 2.13411 A57 2.12313 -0.00011 0.00129 0.00000 0.00129 2.12442 A58 2.08145 -0.00025 -0.00004 0.00000 -0.00004 2.08141 A59 2.07860 0.00035 -0.00125 0.00000 -0.00125 2.07735 A60 2.13260 0.00004 -0.00011 0.00000 -0.00011 2.13250 A61 2.07750 -0.00030 0.00057 0.00000 0.00057 2.07807 A62 2.07298 0.00025 -0.00047 0.00000 -0.00047 2.07251 A63 1.84355 -0.00530 -0.00681 0.00000 -0.00681 1.83675 A64 1.84818 0.00168 -0.00042 0.00000 -0.00042 1.84776 A65 1.82714 -0.00368 -0.00536 0.00000 -0.00536 1.82178 A66 1.63312 -0.00052 0.00173 0.00000 0.00172 1.63484 A67 1.78759 -0.00021 0.00308 0.00000 0.00308 1.79067 A68 1.79178 -0.00033 0.00476 0.00000 0.00476 1.79654 A69 2.12777 0.00029 -0.00258 0.00000 -0.00257 2.12520 A70 2.02285 0.00037 -0.00232 0.00000 -0.00231 2.02053 A71 1.99309 -0.00005 -0.00047 0.00000 -0.00045 1.99264 A72 1.86261 0.00008 -0.00054 0.00000 -0.00053 1.86207 A73 2.13342 0.00061 0.00225 0.00000 0.00225 2.13567 A74 2.26244 -0.00072 -0.00060 0.00000 -0.00060 2.26184 A75 1.91115 -0.00020 -0.00250 0.00000 -0.00251 1.90864 A76 1.91391 0.00015 -0.00090 0.00000 -0.00090 1.91301 A77 1.99826 0.00003 0.00076 0.00000 0.00077 1.99902 A78 1.86126 -0.00001 -0.00001 0.00000 0.00000 1.86126 A79 1.85059 0.00013 0.00131 0.00000 0.00131 1.85190 A80 1.92288 -0.00012 0.00130 0.00000 0.00130 1.92418 A81 1.93564 -0.00004 -0.00081 0.00000 -0.00081 1.93483 A82 1.96706 0.00028 -0.00007 0.00000 -0.00007 1.96699 A83 1.96341 -0.00016 -0.00146 0.00000 -0.00146 1.96195 A84 1.95242 -0.00006 -0.00033 0.00000 -0.00033 1.95209 A85 1.89048 -0.00017 -0.00049 0.00000 -0.00049 1.89000 A86 1.95259 0.00018 0.00062 0.00000 0.00062 1.95321 A87 1.86260 0.00003 -0.00006 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0.00000 -0.00157 0.09612 D176 0.00524 -0.00002 0.00041 0.00000 0.00041 0.00564 D177 -3.13450 0.00001 0.00083 0.00000 0.00083 -3.13367 D178 -0.00750 0.00000 -0.00015 0.00000 -0.00015 -0.00764 D179 3.14131 0.00000 -0.00030 0.00000 -0.00030 3.14100 D180 3.13091 0.00001 0.00017 0.00000 0.00017 3.13108 D181 -0.00347 0.00000 0.00001 0.00000 0.00001 -0.00346 D182 0.00580 0.00001 -0.00010 0.00000 -0.00010 0.00570 D183 3.14029 0.00002 0.00005 0.00000 0.00005 3.14034 D184 -3.13776 -0.00003 -0.00056 0.00000 -0.00056 -3.13832 D185 -0.00327 -0.00002 -0.00041 0.00000 -0.00041 -0.00368 D186 -3.08146 0.00004 0.00122 0.00000 0.00122 -3.08023 D187 0.05489 0.00001 0.00121 0.00000 0.00121 0.05610 D188 0.01622 0.00005 0.00023 0.00000 0.00023 0.01645 D189 -3.13061 0.00002 0.00021 0.00000 0.00021 -3.13039 D190 -0.05533 -0.00005 -0.00321 0.00000 -0.00321 -0.05854 D191 3.08234 -0.00007 -0.00192 0.00000 -0.00193 3.08042 D192 3.12817 -0.00004 -0.00227 0.00000 -0.00227 3.12590 D193 -0.01734 -0.00007 -0.00099 0.00000 -0.00098 -0.01833 D194 -0.00552 -0.00001 0.00048 0.00000 0.00048 -0.00504 D195 3.13881 -0.00003 0.00008 0.00000 0.00008 3.13889 D196 3.14137 0.00003 0.00050 0.00000 0.00050 -3.14132 D197 0.00252 0.00001 0.00009 0.00000 0.00009 0.00262 D198 -3.13769 0.00001 0.00233 0.00000 0.00233 -3.13537 D199 0.00796 0.00000 0.00298 0.00000 0.00298 0.01094 D200 0.00784 0.00004 0.00102 0.00000 0.00102 0.00886 D201 -3.12969 0.00003 0.00168 0.00000 0.00168 -3.12801 D202 -0.00355 -0.00002 -0.00045 0.00000 -0.00045 -0.00400 D203 3.14057 -0.00001 -0.00076 0.00000 -0.00076 3.13981 D204 3.13529 0.00000 -0.00005 0.00000 -0.00005 3.13524 D205 -0.00378 0.00001 -0.00036 0.00000 -0.00036 -0.00414 D206 0.00262 0.00001 -0.00030 0.00000 -0.00030 0.00232 D207 -3.14146 0.00000 0.00001 0.00000 0.00001 -3.14146 D208 3.13990 0.00001 -0.00101 0.00000 -0.00101 3.13889 D209 -0.00418 0.00000 -0.00070 0.00000 -0.00070 -0.00489 Item Value Threshold Converged? Maximum Force 0.021181 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.267048 0.001800 NO RMS Displacement 0.036506 0.001200 NO Predicted change in Energy=-8.488312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146322 0.129382 -0.188031 2 6 0 2.502577 -0.260620 -0.151515 3 6 0 3.548471 0.657880 -0.131878 4 6 0 3.203084 2.054105 -0.150202 5 6 0 1.860239 2.470925 -0.192609 6 6 0 0.812095 1.554803 -0.217779 7 1 0 2.718916 -1.321804 -0.132872 8 1 0 1.651466 3.532861 -0.212207 9 8 0 4.127755 2.991368 -0.130553 10 1 0 5.024598 2.564155 -0.103642 11 8 0 0.244832 -0.806116 -0.190980 12 6 0 4.926269 0.281316 -0.090398 13 6 0 7.068997 0.298459 -0.030013 14 6 0 6.643394 -1.030901 -0.032674 15 6 0 8.429335 0.596026 0.006211 16 6 0 7.501914 -2.111194 -0.001099 17 6 0 9.310976 -0.475472 0.038531 18 1 0 8.776072 1.623003 0.008548 19 6 0 8.858635 -1.802772 0.034961 20 1 0 7.139856 -3.132424 -0.004699 21 1 0 10.378538 -0.284803 0.067078 22 1 0 9.583821 -2.609122 0.060647 23 6 0 -0.527262 2.022222 -0.275678 24 6 0 -2.152043 3.487264 -0.300854 25 6 0 -2.696205 2.204105 -0.370653 26 6 0 -2.917917 4.632142 -0.287265 27 6 0 -4.076741 2.004763 -0.449446 28 6 0 -4.301630 4.437688 -0.344467 29 1 0 -2.473993 5.618645 -0.233716 30 6 0 -4.861175 3.160084 -0.422381 31 1 0 -4.958908 5.299977 -0.331666 32 1 0 -5.941963 3.065596 -0.478523 33 7 0 5.943089 1.107322 -0.067343 34 8 0 -0.785258 3.366429 -0.252401 35 8 0 5.268900 -1.036052 -0.071237 36 30 0 -1.689561 -0.626947 -0.053648 37 7 0 -1.657392 1.304089 -0.347003 38 6 0 -4.666361 0.637953 -0.672554 39 1 0 -4.519926 0.345206 -1.719929 40 1 0 -5.753631 0.672659 -0.503965 41 7 0 -4.056528 -0.433823 0.141785 42 6 0 -4.484129 -1.753200 -0.328290 43 1 0 -5.552780 -1.769690 -0.583860 44 1 0 -4.344117 -2.470935 0.487680 45 6 0 -4.283067 -0.252360 1.572817 46 1 0 -4.171552 0.816206 1.787586 47 1 0 -5.304177 -0.530817 1.872538 48 6 0 -3.657832 -2.229136 -1.503136 49 6 0 -4.186063 -3.006266 -2.522453 50 7 0 -2.354821 -1.911831 -1.474838 51 6 0 -3.340624 -3.474092 -3.521845 52 1 0 -5.244509 -3.242278 -2.531011 53 6 0 -1.535640 -2.362343 -2.434392 54 6 0 -1.990388 -3.151895 -3.477123 55 1 0 -3.735080 -4.082485 -4.328997 56 1 0 -0.494855 -2.070532 -2.339867 57 1 0 -1.300483 -3.498271 -4.237348 58 6 0 -3.275973 -1.014444 2.407344 59 6 0 -3.562726 -1.430750 3.700284 60 7 0 -2.069796 -1.228338 1.862190 61 6 0 -2.573534 -2.061468 4.443436 62 1 0 -4.548599 -1.256474 4.117446 63 6 0 -1.111076 -1.835342 2.577375 64 6 0 -1.322219 -2.266944 3.874834 65 1 0 -2.779176 -2.391248 5.456468 66 1 0 -0.158047 -1.961774 2.074038 67 1 0 -0.524548 -2.753706 4.423214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244860 0.0423734 0.0386943 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5726.1948886313 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Lowest energy guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001696 -0.000003 -0.001908 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002269 -0.000001 0.002574 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85942027 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876380D+02 **** Warning!!: The largest beta MO coefficient is 0.23876380D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 66 NMult 60 NNew 6 Iteration 12 Dimension 68 NMult 66 NNew 2 Iteration 13 Dimension 70 NMult 68 NNew 2 Iteration 14 Dimension 72 NMult 70 NNew 2 Iteration 15 Dimension 74 NMult 72 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-4.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.064 Y2= 0.064 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.8979 -1.2290 0.0759 5.1182 0.3224 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1699 0.1231 -0.0078 0.0441 0.3109 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0606 0.1209 1.3494 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2526 0.6269 0.0337 -0.0307 0.0614 -0.0710 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -10.8755 -33.4527 0.2051 -14.7077 91.19 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -81.3721 105.0537 -72.3860 -16.2348 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3225 -0.1512 -0.0006 0.4743 0.3162 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4481 eV 856.16 nm f=0.0000 =2.000 159A ->160A 0.67580 159A ->161A 0.14912 159B ->160B -0.67580 159B ->161B -0.14912 159A <-160A 0.13143 159B <-160B -0.13143 Excited State 2: 3.000-A 2.5535 eV 485.55 nm f=0.0000 =2.000 153A ->160A -0.13684 156A ->160A -0.22575 158A ->160A 0.50991 158A ->161A 0.11950 158A ->165A -0.17802 159A ->170A 0.22308 153B ->160B 0.13684 156B ->160B 0.22575 158B ->160B -0.50991 158B ->161B -0.11950 158B ->165B 0.17802 159B ->170B -0.22308 Excited State 3: 1.000-A 2.5713 eV 482.18 nm f=0.3224 =0.000 159A ->160A 0.68424 159A ->161A 0.12579 159B ->160B 0.68424 159B ->161B 0.12579 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76492535 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.05D-04 Max=5.88D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.53D-04 Max=5.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=9.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-04 Max=1.60D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.67D-05 Max=3.88D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.82D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.67D-05 Max=7.79D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.48D-06 Max=5.60D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.25D-06 Max=3.23D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.16D-07 Max=5.66D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.42D-07 Max=3.16D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.38D-07 Max=1.36D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.35D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.75D-08 Max=3.83D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.79D-08 Max=2.51D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.95D-08 Max=8.27D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.23D-09 Max=3.50D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.44D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.02D-09 Max=9.79D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.06D-09 Max=5.46D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.70D-10 Max=4.49D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.43D-10 Max=5.25D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.05D-10 Max=3.34D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.29D-10 Max=1.36D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.69D-11 Max=5.27D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.77D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.86D-11 Max=1.33D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.18D-11 Max=1.21D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=7.44D-12 Max=7.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316135 -0.005751071 0.000001913 2 6 -0.002798041 0.004094427 -0.000205305 3 6 -0.000101761 0.001131650 -0.000072335 4 6 -0.000363556 0.000562528 0.000010363 5 6 0.000949021 -0.003543825 0.000130825 6 6 -0.001040037 0.001979539 -0.000095036 7 1 -0.001143151 -0.000349299 -0.000002145 8 1 0.001939385 0.000539536 0.000045714 9 8 -0.007139242 0.004334264 -0.000161019 10 1 0.009430330 -0.003259733 0.000232290 11 8 0.000794387 0.001336614 0.000214588 12 6 -0.001170927 0.000176329 -0.000027637 13 6 -0.001902780 0.000788434 -0.000038860 14 6 0.000511167 -0.000690933 0.000011121 15 6 -0.000160846 -0.000152528 -0.000005806 16 6 -0.000313622 0.000089307 -0.000011911 17 6 -0.000211151 -0.000217715 -0.000010309 18 1 -0.000003590 0.000005016 -0.000000755 19 6 0.000150565 0.000097994 0.000004409 20 1 0.000021859 -0.000057284 0.000000398 21 1 -0.000014683 0.000092207 -0.000001068 22 1 -0.000104628 -0.000025166 -0.000004617 23 6 0.002960388 -0.003667790 0.000322228 24 6 -0.000733195 0.001375078 0.000099839 25 6 0.001119653 -0.000515998 0.000009564 26 6 0.000268158 -0.000766622 -0.000036781 27 6 0.000542358 0.000398862 0.000071520 28 6 -0.000220215 -0.000341064 0.000011584 29 1 -0.000060445 0.000140435 0.000008867 30 6 0.000451034 0.000606962 0.000123533 31 1 0.000264556 0.000101558 0.000015514 32 1 0.000049049 -0.000228791 -0.000009721 33 7 0.000714175 0.000910986 0.000022147 34 8 -0.001776364 -0.000701133 0.000002327 35 8 0.000779822 0.000451244 0.000021207 36 30 -0.004996692 0.001896776 0.000356099 37 7 -0.000624641 0.000263245 -0.000950553 38 6 -0.000136707 0.000665931 -0.000514188 39 1 0.000120572 -0.000010230 0.000119378 40 1 -0.000017799 -0.000201007 -0.000148926 41 7 -0.000148375 -0.000683252 0.000437886 42 6 -0.000064887 0.000169243 0.000036019 43 1 -0.000002947 0.000028899 0.000013468 44 1 -0.000004875 0.000046361 0.000027670 45 6 0.000054006 0.000030624 0.000228323 46 1 -0.000056988 -0.000033667 0.000049769 47 1 0.000038612 -0.000000783 0.000034840 48 6 0.000084611 0.000056249 0.000121269 49 6 0.000058074 -0.000065610 -0.000092048 50 7 0.001859923 -0.000563308 -0.000351881 51 6 -0.000196689 -0.000043699 -0.000037240 52 1 -0.000034016 0.000001581 0.000029299 53 6 -0.000465699 -0.000024494 -0.000089201 54 6 0.000056187 0.000069951 0.000027998 55 1 -0.000021180 -0.000008139 0.000004467 56 1 0.000045789 0.000019284 0.000100869 57 1 0.000014840 0.000021411 0.000031941 58 6 -0.000124315 0.000363540 -0.000248415 59 6 0.000072542 -0.000074877 0.000110297 60 7 0.002265428 -0.001055146 -0.000110481 61 6 -0.000222386 0.000015166 0.000086784 62 1 -0.000035794 0.000028510 -0.000007791 63 6 -0.000546691 0.000040804 0.000339379 64 6 0.000056996 0.000068157 -0.000099479 65 1 -0.000017573 0.000022339 0.000012049 66 1 -0.000020676 -0.000000635 -0.000150514 67 1 0.000007542 0.000012760 -0.000043730 ------------------------------------------------------------------- Cartesian Forces: Max 0.009430330 RMS 0.001301952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009914208 RMS 0.000761766 Search for a local minimum. Step number 4 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01033 0.01077 0.01155 0.01373 0.01546 Eigenvalues --- 0.01608 0.01651 0.01774 0.01839 0.01848 Eigenvalues --- 0.01901 0.01961 0.01985 0.02046 0.02061 Eigenvalues --- 0.02099 0.02100 0.02115 0.02118 0.02128 Eigenvalues --- 0.02138 0.02141 0.02151 0.02157 0.02162 Eigenvalues --- 0.02162 0.02172 0.02173 0.02176 0.02217 Eigenvalues --- 0.02221 0.02224 0.02228 0.02231 0.02235 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02253 Eigenvalues --- 0.02257 0.02261 0.02264 0.02280 0.02281 Eigenvalues --- 0.02344 0.02348 0.02370 0.02392 0.02395 Eigenvalues --- 0.02432 0.02532 0.02571 0.02869 0.03208 Eigenvalues --- 0.03291 0.04695 0.04972 0.05045 0.06472 Eigenvalues --- 0.06590 0.06948 0.07116 0.07844 0.08805 Eigenvalues --- 0.09803 0.09920 0.10088 0.10283 0.11425 Eigenvalues --- 0.12732 0.12977 0.14118 0.14881 0.15063 Eigenvalues --- 0.15180 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16310 0.17323 0.17526 Eigenvalues --- 0.18122 0.20312 0.20965 0.21983 0.22000 Eigenvalues --- 0.22000 0.22094 0.22107 0.22256 0.22607 Eigenvalues --- 0.22640 0.22703 0.23454 0.23587 0.23949 Eigenvalues --- 0.24108 0.24532 0.24556 0.24615 0.24623 Eigenvalues --- 0.24866 0.24977 0.24994 0.24997 0.25000 Eigenvalues --- 0.25000 0.26662 0.29576 0.30059 0.30601 Eigenvalues --- 0.32988 0.33606 0.33686 0.33807 0.34087 Eigenvalues --- 0.34190 0.34203 0.34443 0.35098 0.35278 Eigenvalues --- 0.35322 0.35344 0.35392 0.35393 0.35422 Eigenvalues --- 0.35428 0.35431 0.35447 0.35484 0.35523 Eigenvalues --- 0.35561 0.35566 0.35578 0.35580 0.35581 Eigenvalues --- 0.35615 0.35641 0.36688 0.37219 0.38848 Eigenvalues --- 0.39235 0.39706 0.41120 0.41877 0.43118 Eigenvalues --- 0.43289 0.43353 0.43553 0.43902 0.44006 Eigenvalues --- 0.44163 0.44199 0.44519 0.44958 0.45849 Eigenvalues --- 0.46614 0.46897 0.47011 0.47239 0.47495 Eigenvalues --- 0.47524 0.48072 0.48089 0.48216 0.48384 Eigenvalues --- 0.48433 0.48965 0.49199 0.51538 0.51573 Eigenvalues --- 0.51749 0.53788 0.55100 0.55889 0.56244 Eigenvalues --- 0.56469 0.61610 0.64248 0.926691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.87295390D-04 EMin= 1.03329487D-02 Quartic linear search produced a step of -0.00213. Iteration 1 RMS(Cart)= 0.01173157 RMS(Int)= 0.00003085 Iteration 2 RMS(Cart)= 0.00007498 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66770 -0.00333 0.00000 -0.00709 -0.00709 2.66062 R2 2.76728 0.00010 -0.00002 0.00274 0.00271 2.76999 R3 2.45508 -0.00033 0.00002 -0.00239 -0.00238 2.45270 R4 2.63067 0.00161 -0.00001 0.00413 0.00412 2.63479 R5 2.04690 0.00012 0.00000 0.00031 0.00031 2.04721 R6 2.71823 -0.00287 -0.00003 -0.00363 -0.00366 2.71458 R7 2.70029 -0.00203 0.00001 -0.00732 -0.00730 2.69299 R8 2.65825 -0.00264 -0.00002 -0.00274 -0.00276 2.65549 R9 2.48832 0.00238 0.00002 0.00184 0.00185 2.49018 R10 2.63108 0.00147 0.00001 0.00179 0.00180 2.63288 R11 2.04552 0.00016 0.00000 0.00040 0.00040 2.04592 R12 2.68295 -0.00196 0.00002 -0.00719 -0.00717 2.67579 R13 1.87794 0.00991 0.00000 0.00000 0.00000 1.87794 R14 3.68028 0.00137 -0.00004 0.01263 0.01259 3.69287 R15 2.47600 0.00013 -0.00001 0.00156 0.00154 2.47755 R16 2.57254 -0.00029 0.00000 -0.00027 -0.00027 2.57227 R17 2.63774 0.00025 0.00000 0.00064 0.00064 2.63838 R18 2.63234 -0.00023 0.00000 -0.00048 -0.00048 2.63186 R19 2.62074 -0.00110 0.00000 -0.00277 -0.00277 2.61797 R20 2.60829 -0.00031 0.00000 -0.00083 -0.00083 2.60746 R21 2.59846 -0.00071 0.00000 -0.00106 -0.00106 2.59740 R22 2.62287 0.00003 0.00000 0.00018 0.00018 2.62305 R23 2.04834 0.00000 0.00000 0.00001 0.00001 2.04835 R24 2.63013 -0.00015 0.00000 -0.00010 -0.00010 2.63003 R25 2.04755 0.00005 0.00000 0.00014 0.00014 2.04769 R26 2.64990 -0.00012 0.00000 -0.00044 -0.00044 2.64946 R27 2.05003 0.00000 0.00000 0.00001 0.00001 2.05004 R28 2.04994 -0.00005 0.00000 -0.00015 -0.00015 2.04979 R29 2.58692 0.00027 -0.00001 0.00229 0.00228 2.58920 R30 2.53392 0.00010 -0.00002 0.00262 0.00262 2.53654 R31 2.63715 -0.00041 -0.00001 -0.00070 -0.00071 2.63645 R32 2.60309 -0.00081 0.00000 -0.00203 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-0.00306 -0.29715 D122 -1.56038 -0.00051 0.00001 -0.00771 -0.00772 -1.56811 D123 1.49392 -0.00061 0.00001 -0.01081 -0.01082 1.48311 D124 1.00462 0.00072 -0.00001 0.01033 0.01031 1.01493 D125 -2.22426 0.00062 -0.00001 0.00723 0.00722 -2.21704 D126 2.93132 -0.00040 0.00000 -0.00352 -0.00353 2.92779 D127 -0.20763 -0.00032 0.00000 -0.00147 -0.00147 -0.20910 D128 1.17570 0.00039 0.00000 0.00444 0.00445 1.18015 D129 -1.96325 0.00047 0.00000 0.00650 0.00650 -1.95675 D130 -1.42525 -0.00073 0.00001 -0.01257 -0.01255 -1.43780 D131 1.71899 -0.00065 0.00001 -0.01051 -0.01050 1.70848 D132 -2.93623 -0.00003 0.00001 -0.00384 -0.00383 -2.94006 D133 1.13062 -0.00001 0.00001 -0.00824 -0.00824 1.12238 D134 -0.82902 -0.00005 0.00000 -0.00484 -0.00484 -0.83386 D135 -3.04536 -0.00004 0.00001 -0.00924 -0.00924 -3.05460 D136 1.17989 -0.00014 0.00001 -0.00625 -0.00624 1.17366 D137 -1.03644 -0.00012 0.00001 -0.01065 -0.01064 -1.04709 D138 -0.72175 -0.00016 0.00000 -0.00267 -0.00267 -0.72442 D139 -2.76927 -0.00012 0.00000 -0.00182 -0.00181 -2.77108 D140 1.44677 -0.00017 0.00000 -0.00202 -0.00201 1.44476 D141 1.49736 0.00002 0.00000 0.00213 0.00213 1.49950 D142 -0.55016 0.00006 0.00000 0.00299 0.00299 -0.54717 D143 -2.61730 0.00001 0.00000 0.00278 0.00279 -2.61451 D144 -0.70261 0.00008 0.00000 0.00463 0.00462 -0.69799 D145 1.33930 0.00011 0.00000 0.00457 0.00456 1.34387 D146 -2.77631 0.00012 0.00000 0.00462 0.00462 -2.77169 D147 -2.90445 -0.00005 0.00000 0.00060 0.00060 -2.90386 D148 -0.86254 -0.00002 0.00000 0.00054 0.00054 -0.86200 D149 1.30504 -0.00001 0.00000 0.00059 0.00059 1.30563 D150 -2.55582 -0.00006 0.00000 -0.00197 -0.00197 -2.55779 D151 0.64154 -0.00015 0.00000 -0.00332 -0.00331 0.63823 D152 -0.37160 -0.00003 0.00000 -0.00148 -0.00148 -0.37308 D153 2.82576 -0.00011 0.00000 -0.00283 -0.00282 2.82294 D154 1.65312 0.00000 0.00000 -0.00174 -0.00174 1.65137 D155 -1.43271 -0.00008 0.00000 -0.00309 -0.00308 -1.43579 D156 -2.69337 -0.00006 0.00000 -0.00090 -0.00091 -2.69428 D157 0.49139 0.00000 0.00000 -0.00231 -0.00231 0.48908 D158 1.52715 -0.00006 0.00000 -0.00110 -0.00111 1.52604 D159 -1.57128 0.00000 0.00000 -0.00251 -0.00251 -1.57379 D160 -0.50225 -0.00002 0.00000 -0.00049 -0.00049 -0.50274 D161 2.68251 0.00004 0.00000 -0.00189 -0.00189 2.68062 D162 -3.07022 -0.00009 0.00000 -0.00203 -0.00201 -3.07224 D163 0.06952 -0.00007 0.00000 -0.00146 -0.00145 0.06807 D164 0.01280 0.00000 0.00000 -0.00060 -0.00060 0.01220 D165 -3.13065 0.00001 0.00000 -0.00004 -0.00004 -3.13068 D166 -0.15634 0.00003 0.00000 -0.00052 -0.00052 -0.15686 D167 3.07164 0.00010 0.00000 0.00231 0.00230 3.07394 D168 3.04017 -0.00004 0.00000 -0.00185 -0.00184 3.03833 D169 -0.01503 0.00003 0.00000 0.00099 0.00098 -0.01405 D170 -0.00124 -0.00002 0.00000 -0.00004 -0.00004 -0.00128 D171 -3.13997 0.00000 0.00000 0.00012 0.00012 -3.13986 D172 -3.14096 -0.00003 0.00000 -0.00061 -0.00061 -3.14157 D173 0.00349 -0.00002 0.00000 -0.00045 -0.00045 0.00304 D174 -3.04775 0.00009 0.00000 0.00265 0.00265 -3.04510 D175 0.09612 0.00010 0.00000 0.00304 0.00304 0.09917 D176 0.00564 -0.00004 0.00000 -0.00073 -0.00073 0.00491 D177 -3.13367 -0.00002 0.00000 -0.00034 -0.00034 -3.13401 D178 -0.00764 0.00001 0.00000 0.00028 0.00028 -0.00736 D179 3.14100 0.00001 0.00000 0.00009 0.00009 3.14109 D180 3.13108 -0.00001 0.00000 0.00012 0.00012 3.13121 D181 -0.00346 0.00000 0.00000 -0.00007 -0.00007 -0.00353 D182 0.00570 0.00002 0.00000 0.00010 0.00010 0.00580 D183 3.14034 0.00001 0.00000 0.00029 0.00029 3.14063 D184 -3.13832 0.00000 0.00000 -0.00032 -0.00032 -3.13864 D185 -0.00368 0.00000 0.00000 -0.00013 -0.00013 -0.00381 D186 -3.08023 0.00009 0.00000 -0.00118 -0.00118 -3.08142 D187 0.05610 0.00005 0.00000 -0.00151 -0.00151 0.05460 D188 0.01645 0.00003 0.00000 0.00028 0.00028 0.01673 D189 -3.13039 -0.00001 0.00000 -0.00004 -0.00004 -3.13044 D190 -0.05854 -0.00005 -0.00001 0.00387 0.00386 -0.05468 D191 3.08042 -0.00013 0.00000 0.00182 0.00182 3.08224 D192 3.12590 0.00002 0.00000 0.00249 0.00248 3.12838 D193 -0.01833 -0.00006 0.00000 0.00044 0.00044 -0.01788 D194 -0.00504 0.00001 0.00000 -0.00061 -0.00061 -0.00565 D195 3.13889 -0.00002 0.00000 -0.00058 -0.00058 3.13832 D196 -3.14132 0.00005 0.00000 -0.00028 -0.00028 3.14158 D197 0.00262 0.00002 0.00000 -0.00025 -0.00025 0.00237 D198 -3.13537 -0.00003 0.00000 -0.00291 -0.00291 -3.13827 D199 0.01094 -0.00007 0.00000 -0.00316 -0.00315 0.00779 D200 0.00886 0.00004 0.00000 -0.00084 -0.00084 0.00802 D201 -3.12801 0.00001 0.00000 -0.00109 -0.00109 -3.12910 D202 -0.00400 -0.00002 0.00000 0.00024 0.00024 -0.00376 D203 3.13981 -0.00001 0.00000 0.00050 0.00050 3.14031 D204 3.13524 0.00001 0.00000 0.00021 0.00021 3.13545 D205 -0.00414 0.00002 0.00000 0.00047 0.00047 -0.00367 D206 0.00232 -0.00001 0.00000 0.00050 0.00049 0.00282 D207 -3.14146 -0.00001 0.00000 0.00024 0.00024 -3.14122 D208 3.13889 0.00003 0.00000 0.00076 0.00075 3.13965 D209 -0.00489 0.00002 0.00000 0.00050 0.00050 -0.00439 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.059990 0.001800 NO RMS Displacement 0.011745 0.001200 NO Predicted change in Energy=-2.956465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144824 0.112603 -0.189399 2 6 0 2.498405 -0.273136 -0.153175 3 6 0 3.551370 0.640610 -0.134962 4 6 0 3.215823 2.037235 -0.153794 5 6 0 1.873718 2.451383 -0.197270 6 6 0 0.819036 1.541356 -0.223178 7 1 0 2.704450 -1.336481 -0.131675 8 1 0 1.681322 3.516592 -0.218563 9 8 0 4.141132 2.975256 -0.134591 10 1 0 5.045279 2.563763 -0.107125 11 8 0 0.236118 -0.814127 -0.187973 12 6 0 4.926065 0.267487 -0.092359 13 6 0 7.066122 0.296425 -0.030368 14 6 0 6.649322 -1.036080 -0.031657 15 6 0 8.424831 0.600109 0.006524 16 6 0 7.512488 -2.112040 0.001876 17 6 0 9.311981 -0.466898 0.040808 18 1 0 8.766597 1.628756 0.007850 19 6 0 8.867528 -1.796618 0.038572 20 1 0 7.155606 -3.135172 -0.000727 21 1 0 10.378340 -0.269670 0.069902 22 1 0 9.596565 -2.599330 0.065782 23 6 0 -0.516197 2.008558 -0.285088 24 6 0 -2.134712 3.486644 -0.314008 25 6 0 -2.684001 2.206098 -0.384156 26 6 0 -2.893022 4.635269 -0.300805 27 6 0 -4.064823 2.014925 -0.461588 28 6 0 -4.277789 4.448892 -0.358032 29 1 0 -2.443883 5.619561 -0.246859 30 6 0 -4.843254 3.174561 -0.435270 31 1 0 -4.928841 5.315742 -0.345246 32 1 0 -5.924362 3.083844 -0.490901 33 7 0 5.938452 1.100215 -0.069593 34 8 0 -0.770034 3.354815 -0.263677 35 8 0 5.275461 -1.047924 -0.071253 36 30 0 -1.704201 -0.624651 -0.053469 37 7 0 -1.653373 1.299265 -0.358894 38 6 0 -4.659529 0.649828 -0.682498 39 1 0 -4.505797 0.350999 -1.726995 40 1 0 -5.748021 0.688500 -0.522976 41 7 0 -4.059948 -0.422341 0.141643 42 6 0 -4.494391 -1.741955 -0.321507 43 1 0 -5.562726 -1.753438 -0.578674 44 1 0 -4.360384 -2.454945 0.499606 45 6 0 -4.284368 -0.230228 1.572092 46 1 0 -4.167583 0.839129 1.779850 47 1 0 -5.306403 -0.501607 1.874992 48 6 0 -3.669018 -2.231723 -1.492224 49 6 0 -4.200467 -3.014135 -2.505928 50 7 0 -2.364585 -1.919814 -1.466087 51 6 0 -3.357175 -3.492373 -3.502082 52 1 0 -5.259987 -3.245548 -2.512658 53 6 0 -1.547501 -2.379833 -2.422536 54 6 0 -2.005533 -3.174820 -3.459671 55 1 0 -3.754211 -4.104913 -4.304837 56 1 0 -0.505528 -2.091422 -2.329877 57 1 0 -1.316873 -3.529030 -4.217369 58 6 0 -3.280091 -0.991637 2.410954 59 6 0 -3.567816 -1.396798 3.707316 60 7 0 -2.076009 -1.217575 1.865406 61 6 0 -2.581913 -2.028558 4.453654 62 1 0 -4.551992 -1.212683 4.124383 63 6 0 -1.120863 -1.826289 2.583271 64 6 0 -1.332894 -2.246800 3.884183 65 1 0 -2.788178 -2.349223 5.469493 66 1 0 -0.169899 -1.963477 2.078727 67 1 0 -0.537575 -2.735198 4.434450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246256 0.0423433 0.0386755 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5727.3639990578 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.04D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002361 -0.000010 0.000924 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85956866 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876148D+02 **** Warning!!: The largest beta MO coefficient is 0.23876148D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 62 NMult 60 NNew 2 Iteration 12 Dimension 64 NMult 62 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1=-5.77D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9099 -1.2352 0.0799 5.1798 0.3258 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1708 0.1233 -0.0081 0.0444 0.3140 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0615 0.1261 1.3546 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2690 0.6257 0.0351 -0.0290 0.0624 -0.0729 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -10.9864 -34.9253 1.0664 -14.9484 91.19 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -83.1013 110.1635 -76.5300 -16.4893 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3262 -0.1523 -0.0007 0.4791 0.3194 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4427 eV 859.37 nm f=0.0000 =2.000 159A ->160A 0.67850 159A ->161A 0.13894 159B ->160B -0.67850 159B ->161B -0.13894 159A <-160A 0.13250 159B <-160B -0.13250 Excited State 2: 3.000-A 2.5343 eV 489.23 nm f=0.0000 =2.000 153A ->160A -0.13768 156A ->160A -0.22538 158A ->160A 0.52045 158A ->161A 0.11341 158A ->165A -0.17581 159A ->170A 0.21410 153B ->160B 0.13768 156B ->160B 0.22538 158B ->160B -0.52045 158B ->161B -0.11341 158B ->165B 0.17581 159B ->170B -0.21410 Excited State 3: 1.000-A 2.5675 eV 482.90 nm f=0.3258 =0.000 159A ->160A 0.68607 159A ->161A 0.11569 159B ->160B 0.68607 159B ->161B 0.11569 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76521556 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-03 Max=1.19D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.05D-04 Max=5.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.53D-04 Max=5.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=9.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-04 Max=1.60D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.68D-05 Max=3.90D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.79D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.67D-05 Max=7.60D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.38D-06 Max=5.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.21D-06 Max=3.20D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.35D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.10D-07 Max=6.03D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.41D-07 Max=3.11D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.38D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.34D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.65D-08 Max=3.91D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.76D-08 Max=2.51D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.93D-08 Max=8.33D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.47D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.51D-09 Max=2.98D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.20D-09 Max=2.54D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.39D-09 Max=2.21D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=8.95D-10 Max=1.33D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.99D-10 Max=5.90D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.74D-10 Max=1.63D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.41D-10 Max=9.18D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=8.33D-11 Max=6.95D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=4.67D-11 Max=5.18D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.94D-11 Max=3.29D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=2.04D-11 Max=2.14D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=9.92D-12 Max=7.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008503 -0.001294069 -0.000040695 2 6 -0.000035836 0.001084355 -0.000052243 3 6 -0.001910800 0.000737496 -0.000058282 4 6 0.000588946 -0.000339490 -0.000014049 5 6 -0.000048316 -0.000736528 0.000022250 6 6 0.001194451 0.000636796 -0.000009987 7 1 0.000093942 -0.000247105 0.000007783 8 1 0.000231505 0.000261715 0.000014082 9 8 -0.009857977 0.006062635 -0.000196195 10 1 0.007881655 -0.005914183 0.000161525 11 8 0.001031305 0.000417973 0.000210347 12 6 0.000197107 -0.000636870 0.000010658 13 6 -0.000307923 0.000141267 -0.000010195 14 6 0.000123670 -0.000151421 0.000007180 15 6 0.000138493 -0.000105555 0.000000425 16 6 -0.000117765 -0.000031967 -0.000006045 17 6 0.000033643 0.000034247 0.000000642 18 1 0.000055832 0.000010192 0.000000997 19 6 0.000068641 0.000050993 0.000001474 20 1 -0.000011121 0.000022767 -0.000001013 21 1 0.000009779 0.000034696 -0.000000539 22 1 -0.000004228 -0.000000864 -0.000001493 23 6 -0.000864105 -0.000244930 0.000170157 24 6 0.000728351 -0.000263567 0.000048808 25 6 -0.000189785 -0.000040344 0.000175062 26 6 -0.000036796 0.000063875 0.000014988 27 6 -0.000133551 0.000000551 -0.000048674 28 6 0.000057779 -0.000073729 0.000019646 29 1 -0.000029736 -0.000002356 -0.000003946 30 6 -0.000081133 -0.000053307 0.000095325 31 1 0.000046660 0.000029674 -0.000008317 32 1 -0.000000659 -0.000077154 -0.000015466 33 7 0.001513795 -0.000543647 0.000033238 34 8 -0.000215711 0.000050536 0.000082878 35 8 0.000277297 0.000654131 0.000002732 36 30 -0.003669769 0.000927819 0.000315259 37 7 0.001382266 0.000417518 -0.000910365 38 6 -0.000217641 0.000224996 -0.000175218 39 1 0.000102622 -0.000029260 0.000051090 40 1 0.000072117 -0.000070405 -0.000033267 41 7 0.000042285 -0.000168360 0.000152746 42 6 -0.000124491 -0.000005345 0.000050323 43 1 0.000033568 0.000023447 -0.000029549 44 1 -0.000009711 0.000008825 0.000013232 45 6 -0.000061739 0.000029492 0.000072896 46 1 -0.000048607 -0.000001250 -0.000033402 47 1 0.000053737 -0.000025349 -0.000026430 48 6 -0.000022882 0.000235484 0.000177703 49 6 -0.000066035 0.000010698 0.000052075 50 7 0.001309674 -0.000415210 -0.000268077 51 6 0.000035359 0.000004254 -0.000000317 52 1 -0.000005448 -0.000009886 0.000004553 53 6 -0.000234948 -0.000110349 -0.000122988 54 6 -0.000077922 -0.000003651 0.000000055 55 1 0.000005331 0.000001103 0.000006570 56 1 -0.000005599 0.000005265 0.000073301 57 1 0.000005081 0.000010374 -0.000003936 58 6 -0.000056740 0.000137419 -0.000258443 59 6 -0.000048016 0.000078643 -0.000037090 60 7 0.001498386 -0.000839129 0.000070666 61 6 0.000052922 -0.000017240 0.000013344 62 1 -0.000007724 0.000003957 -0.000000442 63 6 -0.000268579 -0.000016757 0.000271159 64 6 -0.000079246 0.000024976 0.000035964 65 1 0.000010903 0.000003204 -0.000004374 66 1 -0.000026522 0.000031108 -0.000061950 67 1 0.000008464 -0.000003202 -0.000008149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857977 RMS 0.001160712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009630417 RMS 0.000560812 Search for a local minimum. Step number 5 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.90D-04 DEPred=-2.96D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 4.2426D-01 2.1476D-01 Trust test= 9.82D-01 RLast= 7.16D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.01032 0.01044 0.01153 0.01373 0.01546 Eigenvalues --- 0.01608 0.01651 0.01773 0.01839 0.01850 Eigenvalues --- 0.01902 0.01961 0.01984 0.02045 0.02057 Eigenvalues --- 0.02096 0.02100 0.02115 0.02117 0.02128 Eigenvalues --- 0.02135 0.02141 0.02150 0.02151 0.02162 Eigenvalues --- 0.02162 0.02171 0.02172 0.02176 0.02217 Eigenvalues --- 0.02221 0.02224 0.02228 0.02230 0.02231 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02253 Eigenvalues --- 0.02257 0.02261 0.02264 0.02278 0.02280 Eigenvalues --- 0.02319 0.02345 0.02348 0.02393 0.02395 Eigenvalues --- 0.02432 0.02531 0.02557 0.02865 0.03177 Eigenvalues --- 0.03286 0.04682 0.04941 0.04974 0.05481 Eigenvalues --- 0.06541 0.06605 0.07091 0.07838 0.08824 Eigenvalues --- 0.09816 0.09930 0.10110 0.10272 0.11401 Eigenvalues --- 0.12753 0.12982 0.13591 0.14370 0.15020 Eigenvalues --- 0.15192 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16972 0.17513 0.18083 Eigenvalues --- 0.19598 0.20321 0.21250 0.22000 0.22000 Eigenvalues --- 0.22002 0.22089 0.22188 0.22387 0.22606 Eigenvalues --- 0.22654 0.22878 0.23470 0.23657 0.24018 Eigenvalues --- 0.24144 0.24532 0.24552 0.24609 0.24648 Eigenvalues --- 0.24934 0.24947 0.24986 0.24994 0.25000 Eigenvalues --- 0.25093 0.29563 0.29788 0.30268 0.30670 Eigenvalues --- 0.33007 0.33607 0.33686 0.33807 0.34086 Eigenvalues --- 0.34190 0.34203 0.34408 0.35133 0.35278 Eigenvalues --- 0.35322 0.35344 0.35392 0.35393 0.35422 Eigenvalues --- 0.35428 0.35431 0.35447 0.35484 0.35523 Eigenvalues --- 0.35549 0.35578 0.35579 0.35580 0.35612 Eigenvalues --- 0.35614 0.35732 0.37209 0.38652 0.39113 Eigenvalues --- 0.39665 0.39956 0.41126 0.42311 0.43124 Eigenvalues --- 0.43277 0.43357 0.43502 0.43624 0.44007 Eigenvalues --- 0.44160 0.44195 0.44605 0.44975 0.45877 Eigenvalues --- 0.46626 0.46924 0.47174 0.47494 0.47524 Eigenvalues --- 0.47628 0.48072 0.48090 0.48286 0.48381 Eigenvalues --- 0.48426 0.48736 0.49138 0.51502 0.51576 Eigenvalues --- 0.51831 0.53795 0.55335 0.55884 0.56237 Eigenvalues --- 0.58848 0.61694 0.64374 0.893291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.05416410D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98998 0.01002 Iteration 1 RMS(Cart)= 0.00815727 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 -0.00057 0.00007 -0.00364 -0.00357 2.65704 R2 2.76999 0.00019 -0.00003 0.00249 0.00246 2.77245 R3 2.45270 -0.00041 0.00002 -0.00216 -0.00214 2.45056 R4 2.63479 -0.00051 -0.00004 0.00072 0.00068 2.63548 R5 2.04721 0.00026 0.00000 0.00083 0.00082 2.04803 R6 2.71458 -0.00030 0.00004 -0.00101 -0.00097 2.71360 R7 2.69299 0.00205 0.00007 0.00191 0.00198 2.69497 R8 2.65549 -0.00088 0.00003 -0.00178 -0.00175 2.65374 R9 2.49018 -0.00129 -0.00002 -0.00253 -0.00255 2.48763 R10 2.63288 -0.00066 -0.00002 -0.00140 -0.00142 2.63146 R11 2.04592 0.00022 0.00000 0.00073 0.00072 2.04664 R12 2.67579 0.00019 0.00007 -0.00302 -0.00294 2.67284 R13 1.87794 0.00963 0.00000 0.00000 0.00000 1.87794 R14 3.69287 0.00087 -0.00013 0.01137 0.01124 3.70411 R15 2.47755 0.00100 -0.00002 0.00262 0.00261 2.48015 R16 2.57227 -0.00028 0.00000 -0.00045 -0.00045 2.57182 R17 2.63838 -0.00019 -0.00001 -0.00025 -0.00026 2.63812 R18 2.63186 0.00019 0.00000 0.00024 0.00024 2.63210 R19 2.61797 -0.00018 0.00003 -0.00152 -0.00149 2.61649 R20 2.60746 -0.00004 0.00001 -0.00048 -0.00047 2.60699 R21 2.59740 0.00000 0.00001 -0.00036 -0.00035 2.59705 R22 2.62305 -0.00006 0.00000 0.00002 0.00002 2.62307 R23 2.04835 0.00003 0.00000 0.00008 0.00008 2.04842 R24 2.63003 0.00010 0.00000 0.00028 0.00028 2.63031 R25 2.04769 -0.00002 0.00000 0.00001 0.00001 2.04770 R26 2.64946 0.00000 0.00000 -0.00018 -0.00018 2.64928 R27 2.05004 0.00002 0.00000 0.00005 0.00005 2.05009 R28 2.04979 0.00000 0.00000 -0.00006 -0.00006 2.04973 R29 2.58920 -0.00012 -0.00002 0.00129 0.00126 2.59046 R30 2.53654 -0.00043 -0.00003 0.00105 0.00104 2.53758 R31 2.63645 -0.00002 0.00001 -0.00016 -0.00016 2.63629 R32 2.60107 0.00005 0.00002 -0.00074 -0.00072 2.60035 R33 2.59262 -0.00042 0.00002 -0.00144 -0.00143 2.59119 R34 2.63832 0.00010 0.00002 -0.00057 -0.00056 2.63777 R35 2.59463 -0.00013 0.00003 -0.00226 -0.00222 2.59241 R36 2.64264 0.00003 0.00000 0.00041 0.00041 2.64305 R37 2.04708 -0.00001 0.00000 0.00007 0.00007 2.04714 R38 2.63981 -0.00012 0.00000 0.00002 0.00001 2.63982 R39 2.84463 -0.00002 0.00000 0.00015 0.00013 2.84476 R40 2.63861 0.00007 0.00001 -0.00035 -0.00034 2.63828 R41 2.04882 0.00000 0.00000 -0.00009 -0.00009 2.04872 R42 2.05287 0.00001 0.00000 0.00001 0.00001 2.05288 R43 3.68246 0.00006 0.00009 -0.00411 -0.00401 3.67845 R44 3.83062 0.00010 0.00002 -0.00148 -0.00144 3.82918 R45 3.85980 0.00016 0.00002 -0.00120 -0.00117 3.85863 R46 2.07346 -0.00003 0.00000 -0.00012 -0.00012 2.07334 R47 2.08021 -0.00008 0.00000 -0.00024 -0.00024 2.07997 R48 2.79542 0.00017 -0.00003 0.00198 0.00194 2.79736 R49 2.76742 -0.00017 0.00000 -0.00003 -0.00004 2.76738 R50 2.76020 -0.00017 -0.00001 0.00038 0.00036 2.76056 R51 2.07664 -0.00003 0.00000 -0.00007 -0.00007 2.07657 R52 2.07056 0.00000 0.00000 0.00001 0.00001 2.07057 R53 2.86073 -0.00010 -0.00001 0.00077 0.00075 2.86148 R54 2.07037 -0.00001 0.00000 -0.00005 -0.00005 2.07033 R55 2.07866 -0.00005 0.00000 -0.00017 -0.00017 2.07848 R56 2.86093 0.00001 0.00000 0.00053 0.00053 2.86145 R57 2.61998 -0.00002 0.00000 0.00001 0.00001 2.61999 R58 2.53499 0.00012 0.00000 0.00020 0.00020 2.53519 R59 2.62677 -0.00002 0.00000 -0.00004 -0.00004 2.62673 R60 2.04944 0.00001 0.00000 0.00005 0.00005 2.04949 R61 2.53113 -0.00009 0.00001 -0.00036 -0.00035 2.53078 R62 2.62500 -0.00005 0.00000 0.00014 0.00014 2.62514 R63 2.05038 -0.00001 0.00000 -0.00001 -0.00001 2.05037 R64 2.61674 0.00001 0.00000 0.00000 0.00000 2.61674 R65 2.05057 0.00000 0.00000 0.00004 0.00004 2.05061 R66 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04737 R67 2.62359 -0.00003 0.00000 0.00001 0.00000 2.62359 R68 2.53427 0.00020 0.00000 0.00035 0.00035 2.53462 R69 2.62403 0.00001 0.00000 -0.00004 -0.00004 2.62400 R70 2.04967 0.00001 0.00000 0.00005 0.00005 2.04972 R71 2.53404 -0.00011 0.00001 -0.00045 -0.00044 2.53360 R72 2.62663 -0.00007 0.00000 0.00012 0.00012 2.62675 R73 2.05042 -0.00001 0.00000 -0.00001 -0.00001 2.05041 R74 2.61450 0.00001 0.00000 -0.00001 -0.00001 2.61449 R75 2.05078 0.00000 0.00000 0.00003 0.00003 2.05081 R76 2.04742 0.00000 0.00000 -0.00002 -0.00002 2.04741 A1 2.07295 -0.00045 0.00008 -0.00388 -0.00380 2.06916 A2 2.06854 0.00042 -0.00011 0.00557 0.00546 2.07401 A3 2.14168 0.00003 0.00003 -0.00169 -0.00167 2.14001 A4 2.14938 0.00028 -0.00008 0.00453 0.00445 2.15382 A5 2.04012 -0.00010 0.00012 -0.00494 -0.00482 2.03530 A6 2.09366 -0.00019 -0.00004 0.00040 0.00036 2.09402 A7 2.04946 -0.00016 -0.00001 -0.00164 -0.00164 2.04781 A8 2.16194 -0.00099 -0.00008 -0.00082 -0.00090 2.16104 A9 2.07177 0.00116 0.00008 0.00245 0.00254 2.07431 A10 2.10603 0.00019 0.00008 -0.00158 -0.00149 2.10454 A11 2.12689 -0.00019 -0.00007 0.00196 0.00189 2.12878 A12 2.05027 -0.00001 -0.00002 -0.00038 -0.00040 2.04987 A13 2.13065 -0.00009 -0.00008 0.00255 0.00246 2.13311 A14 2.04913 -0.00023 0.00017 -0.00778 -0.00761 2.04153 A15 2.10337 0.00033 -0.00009 0.00522 0.00513 2.10850 A16 2.05779 0.00022 0.00000 -0.00003 -0.00003 2.05777 A17 2.13200 -0.00020 0.00005 -0.00288 -0.00282 2.12917 A18 2.09339 -0.00002 -0.00006 0.00291 0.00285 2.09624 A19 1.92252 -0.00394 -0.00017 -0.01698 -0.01715 1.90537 A20 2.24722 0.00010 -0.00004 0.00322 0.00317 2.25038 A21 2.18843 0.00154 0.00004 0.00469 0.00474 2.19317 A22 2.09566 -0.00063 -0.00003 -0.00141 -0.00144 2.09422 A23 1.99909 -0.00090 -0.00001 -0.00329 -0.00329 1.99579 A24 2.09367 -0.00004 0.00002 -0.00101 -0.00098 2.09269 A25 1.88674 -0.00007 -0.00003 0.00056 0.00053 1.88727 A26 2.30277 0.00011 0.00001 0.00044 0.00045 2.30323 A27 2.16212 0.00006 -0.00002 0.00103 0.00101 2.16313 A28 1.88246 -0.00008 0.00002 -0.00131 -0.00129 1.88118 A29 2.23861 0.00003 0.00000 0.00027 0.00028 2.23888 A30 2.04492 0.00004 -0.00001 0.00039 0.00038 2.04530 A31 2.11129 0.00003 0.00000 0.00012 0.00012 2.11141 A32 2.12697 -0.00007 0.00000 -0.00050 -0.00050 2.12647 A33 2.01859 -0.00001 0.00001 -0.00025 -0.00025 2.01834 A34 2.12962 -0.00001 -0.00001 0.00008 0.00008 2.12970 A35 2.13497 0.00002 0.00000 0.00017 0.00017 2.13514 A36 2.12517 -0.00005 -0.00001 0.00013 0.00012 2.12529 A37 2.08191 -0.00001 0.00001 -0.00049 -0.00048 2.08143 A38 2.07610 0.00006 0.00000 0.00036 0.00036 2.07646 A39 2.12191 0.00000 0.00001 -0.00029 -0.00028 2.12162 A40 2.07982 0.00000 0.00000 -0.00012 -0.00012 2.07970 A41 2.08146 0.00000 -0.00001 0.00041 0.00040 2.08186 A42 2.09234 -0.00026 0.00002 -0.00144 -0.00143 2.09090 A43 2.24842 0.00016 -0.00008 0.00325 0.00318 2.25160 A44 1.94241 0.00009 0.00005 -0.00181 -0.00175 1.94065 A45 2.15259 -0.00017 -0.00002 -0.00034 -0.00036 2.15223 A46 1.88102 0.00016 0.00004 -0.00083 -0.00079 1.88023 A47 2.24957 0.00001 -0.00002 0.00118 0.00115 2.25072 A48 2.11515 0.00016 0.00002 0.00041 0.00042 2.11557 A49 1.88573 -0.00021 -0.00003 0.00108 0.00106 1.88679 A50 2.28230 0.00005 0.00002 -0.00150 -0.00148 2.28082 A51 2.01965 0.00002 0.00000 0.00011 0.00012 2.01977 A52 2.12976 0.00002 -0.00001 0.00035 0.00035 2.13010 A53 2.13377 -0.00004 0.00001 -0.00047 -0.00046 2.13331 A54 2.02241 -0.00002 -0.00001 0.00011 0.00011 2.02251 A55 2.12122 0.00002 0.00002 -0.00153 -0.00152 2.11970 A56 2.13580 0.00000 -0.00002 0.00151 0.00149 2.13730 A57 2.12342 0.00010 0.00001 0.00016 0.00016 2.12358 A58 2.08013 -0.00010 0.00001 -0.00109 -0.00107 2.07905 A59 2.07964 0.00001 -0.00002 0.00093 0.00091 2.08055 A60 2.13293 -0.00008 0.00000 -0.00042 -0.00043 2.13251 A61 2.07633 -0.00004 0.00002 -0.00084 -0.00082 2.07551 A62 2.07382 0.00012 -0.00001 0.00127 0.00125 2.07507 A63 1.83436 0.00041 0.00002 0.00134 0.00136 1.83572 A64 1.85263 -0.00011 -0.00005 0.00114 0.00109 1.85373 A65 1.82212 0.00065 0.00000 0.00269 0.00269 1.82481 A66 1.62987 -0.00029 0.00005 -0.00482 -0.00475 1.62513 A67 1.78601 -0.00014 0.00005 -0.00509 -0.00504 1.78097 A68 1.78980 -0.00033 0.00007 -0.00729 -0.00722 1.78258 A69 2.12950 0.00018 -0.00004 0.00449 0.00440 2.13390 A70 2.02483 0.00027 -0.00004 0.00478 0.00469 2.02952 A71 1.99315 -0.00003 -0.00001 0.00018 0.00010 1.99325 A72 1.86287 0.00007 -0.00001 0.00041 0.00038 1.86325 A73 2.13553 0.00018 0.00000 0.00177 0.00173 2.13726 A74 2.25930 -0.00029 0.00003 -0.00451 -0.00448 2.25482 A75 1.90851 0.00004 0.00000 0.00002 0.00003 1.90854 A76 1.91509 0.00006 -0.00002 0.00148 0.00147 1.91655 A77 1.99917 -0.00006 0.00000 -0.00014 -0.00016 1.99901 A78 1.86091 0.00002 0.00000 0.00025 0.00025 1.86116 A79 1.85060 0.00000 0.00001 -0.00117 -0.00115 1.84945 A80 1.92359 -0.00005 0.00001 -0.00052 -0.00050 1.92308 A81 1.93550 0.00003 -0.00001 0.00013 0.00012 1.93562 A82 1.96926 0.00007 -0.00002 0.00126 0.00124 1.97050 A83 1.96347 -0.00012 -0.00002 0.00048 0.00047 1.96394 A84 1.95178 0.00001 0.00000 -0.00022 -0.00022 1.95156 A85 1.88922 -0.00002 0.00001 -0.00043 -0.00042 1.88881 A86 1.95451 0.00000 -0.00001 0.00085 0.00083 1.95533 A87 1.86239 0.00001 0.00000 0.00005 0.00005 1.86243 A88 1.92377 -0.00001 0.00000 -0.00029 -0.00028 1.92349 A89 1.87794 0.00001 0.00000 0.00002 0.00001 1.87795 A90 1.87309 -0.00001 0.00000 -0.00021 -0.00021 1.87288 A91 1.96058 0.00001 0.00000 -0.00003 -0.00003 1.96055 A92 1.95473 -0.00005 0.00000 0.00024 0.00022 1.95496 A93 1.86255 0.00000 0.00000 -0.00012 -0.00011 1.86243 A94 1.89136 0.00008 0.00000 0.00039 0.00040 1.89177 A95 1.91738 -0.00001 0.00000 -0.00027 -0.00026 1.91712 A96 2.14007 -0.00022 0.00000 -0.00050 -0.00050 2.13957 A97 2.02626 0.00019 0.00000 0.00053 0.00052 2.02678 A98 2.11554 0.00003 0.00000 -0.00002 -0.00002 2.11553 A99 2.07783 -0.00001 0.00000 -0.00008 -0.00008 2.07775 A100 2.09375 0.00001 0.00000 -0.00005 -0.00005 2.09370 A101 2.11161 0.00001 0.00000 0.00013 0.00013 2.11173 A102 2.07023 -0.00043 0.00005 -0.00541 -0.00534 2.06489 A103 2.11569 0.00050 -0.00005 0.00501 0.00495 2.12064 A104 2.09373 -0.00007 0.00000 0.00017 0.00016 2.09389 A105 2.08264 -0.00001 0.00000 -0.00004 -0.00004 2.08260 A106 2.09722 0.00001 0.00000 -0.00001 -0.00001 2.09722 A107 2.10332 0.00000 0.00000 0.00005 0.00004 2.10336 A108 2.12967 0.00004 0.00000 -0.00015 -0.00015 2.12952 A109 2.01919 -0.00009 0.00000 -0.00030 -0.00030 2.01888 A110 2.13433 0.00005 0.00000 0.00046 0.00045 2.13478 A111 2.06686 0.00002 0.00000 0.00013 0.00013 2.06700 A112 2.12046 0.00000 0.00000 0.00006 0.00006 2.12052 A113 2.09584 -0.00002 0.00000 -0.00019 -0.00019 2.09565 A114 2.12548 -0.00026 0.00000 -0.00051 -0.00052 2.12497 A115 2.04308 0.00026 0.00000 0.00052 0.00052 2.04359 A116 2.11385 0.00000 0.00000 0.00001 0.00001 2.11387 A117 2.08002 0.00002 0.00000 -0.00003 -0.00003 2.08000 A118 2.09158 -0.00001 0.00000 -0.00013 -0.00012 2.09145 A119 2.11157 0.00000 0.00000 0.00015 0.00015 2.11172 A120 2.09059 -0.00055 0.00006 -0.00631 -0.00624 2.08436 A121 2.10023 0.00064 -0.00006 0.00628 0.00621 2.10644 A122 2.09235 -0.00009 0.00000 0.00002 0.00001 2.09236 A123 2.08202 -0.00002 0.00000 -0.00013 -0.00012 2.08190 A124 2.09751 0.00002 0.00000 0.00006 0.00006 2.09757 A125 2.10366 0.00000 0.00000 0.00006 0.00006 2.10372 A126 2.13197 0.00007 0.00000 -0.00003 -0.00003 2.13194 A127 2.01824 -0.00011 0.00001 -0.00051 -0.00050 2.01773 A128 2.13297 0.00004 0.00000 0.00054 0.00053 2.13350 A129 2.06602 0.00002 0.00000 0.00016 0.00016 2.06618 A130 2.12037 0.00000 0.00000 0.00008 0.00008 2.12045 A131 2.09679 -0.00002 0.00000 -0.00024 -0.00024 2.09655 D1 0.01096 0.00002 -0.00002 0.00170 0.00168 0.01264 D2 -3.13863 0.00001 0.00000 0.00042 0.00042 -3.13822 D3 -3.12756 0.00002 -0.00003 0.00240 0.00238 -3.12518 D4 0.00603 0.00001 -0.00001 0.00112 0.00111 0.00714 D5 -0.01655 -0.00004 0.00004 -0.00329 -0.00325 -0.01981 D6 3.12112 -0.00003 0.00003 -0.00276 -0.00273 3.11839 D7 3.12183 -0.00005 0.00004 -0.00401 -0.00396 3.11787 D8 -0.02368 -0.00003 0.00004 -0.00348 -0.00344 -0.02712 D9 3.02422 0.00004 -0.00003 0.00303 0.00300 3.02721 D10 -0.11418 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3.08224 -0.00003 -0.00002 0.00094 0.00093 3.08317 D192 3.12838 0.00005 -0.00002 0.00284 0.00281 3.13119 D193 -0.01788 -0.00001 0.00000 0.00055 0.00055 -0.01733 D194 -0.00565 0.00000 0.00001 -0.00033 -0.00032 -0.00598 D195 3.13832 0.00000 0.00001 -0.00027 -0.00026 3.13805 D196 3.14158 0.00001 0.00000 -0.00023 -0.00023 3.14135 D197 0.00237 0.00000 0.00000 -0.00017 -0.00017 0.00220 D198 -3.13827 -0.00005 0.00003 -0.00285 -0.00282 -3.14110 D199 0.00779 -0.00004 0.00003 -0.00260 -0.00257 0.00522 D200 0.00802 0.00001 0.00001 -0.00051 -0.00050 0.00752 D201 -3.12910 0.00002 0.00001 -0.00027 -0.00025 -3.12936 D202 -0.00376 0.00000 0.00000 0.00037 0.00037 -0.00339 D203 3.14031 -0.00001 -0.00001 0.00024 0.00024 3.14055 D204 3.13545 0.00001 0.00000 0.00031 0.00031 3.13576 D205 -0.00367 0.00000 0.00000 0.00018 0.00018 -0.00349 D206 0.00282 -0.00001 0.00000 0.00004 0.00004 0.00286 D207 -3.14122 0.00000 0.00000 0.00017 0.00017 -3.14105 D208 3.13965 -0.00001 -0.00001 -0.00022 -0.00023 3.13942 D209 -0.00439 -0.00001 0.00000 -0.00009 -0.00010 -0.00449 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.036182 0.001800 NO RMS Displacement 0.008166 0.001200 NO Predicted change in Energy=-1.019458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143881 0.116341 -0.190068 2 6 0 2.497311 -0.262900 -0.153049 3 6 0 3.550636 0.651025 -0.137160 4 6 0 3.213026 2.046584 -0.158606 5 6 0 1.870583 2.456262 -0.203969 6 6 0 0.817054 1.546043 -0.229607 7 1 0 2.702920 -1.326689 -0.127688 8 1 0 1.682999 3.522659 -0.228006 9 8 0 4.134117 2.986880 -0.140318 10 1 0 5.032522 2.563095 -0.111365 11 8 0 0.234885 -0.808497 -0.183676 12 6 0 4.925960 0.276377 -0.093209 13 6 0 7.067665 0.296078 -0.030664 14 6 0 6.645821 -1.034694 -0.029401 15 6 0 8.427931 0.593335 0.005986 16 6 0 7.503617 -2.114547 0.006453 17 6 0 9.310352 -0.477519 0.042618 18 1 0 8.774769 1.620326 0.005373 19 6 0 8.860221 -1.805231 0.042898 20 1 0 7.141878 -3.135978 0.005747 21 1 0 10.377498 -0.284429 0.071591 22 1 0 9.585452 -2.611280 0.071867 23 6 0 -0.518153 2.007959 -0.295979 24 6 0 -2.139016 3.484632 -0.328331 25 6 0 -2.685797 2.203123 -0.398840 26 6 0 -2.899734 4.631205 -0.315119 27 6 0 -4.065956 2.008707 -0.474668 28 6 0 -4.284330 4.441783 -0.371781 29 1 0 -2.453175 5.616699 -0.260997 30 6 0 -4.847209 3.166447 -0.448099 31 1 0 -4.936300 5.307880 -0.358884 32 1 0 -5.928064 3.072171 -0.502851 33 7 0 5.944151 1.104224 -0.071815 34 8 0 -0.775012 3.354348 -0.276335 35 8 0 5.272114 -1.039601 -0.069430 36 30 0 -1.711940 -0.621438 -0.053324 37 7 0 -1.655324 1.297917 -0.372591 38 6 0 -4.655664 0.640945 -0.692958 39 1 0 -4.493847 0.337312 -1.734781 40 1 0 -5.745167 0.675782 -0.540471 41 7 0 -4.057223 -0.426527 0.139905 42 6 0 -4.489847 -1.749258 -0.315929 43 1 0 -5.557452 -1.762619 -0.575862 44 1 0 -4.357944 -2.456498 0.510487 45 6 0 -4.282393 -0.225875 1.569260 46 1 0 -4.169197 0.845210 1.769849 47 1 0 -5.303530 -0.498452 1.873775 48 6 0 -3.661459 -2.247420 -1.481478 49 6 0 -4.190354 -3.039579 -2.488936 50 7 0 -2.357537 -1.932823 -1.456684 51 6 0 -3.345151 -3.524200 -3.480342 52 1 0 -5.249385 -3.273367 -2.494497 53 6 0 -1.538708 -2.398633 -2.408567 54 6 0 -1.994226 -3.203091 -3.439488 55 1 0 -3.740116 -4.144351 -4.278251 56 1 0 -0.497483 -2.107115 -2.316977 57 1 0 -1.304089 -3.561830 -4.193693 58 6 0 -3.275962 -0.978983 2.413520 59 6 0 -3.562598 -1.373935 3.713271 60 7 0 -2.071735 -1.208021 1.869131 61 6 0 -2.575664 -1.998662 4.464120 62 1 0 -4.546767 -1.187283 4.129292 63 6 0 -1.115904 -1.810291 2.591071 64 6 0 -1.326863 -2.220541 3.895425 65 1 0 -2.780906 -2.311119 5.482713 66 1 0 -0.165295 -1.950443 2.086642 67 1 0 -0.530697 -2.703875 4.448915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245394 0.0423784 0.0386873 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.2056275898 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.04D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002605 0.000041 -0.000309 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85935529 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875923D+02 **** Warning!!: The largest beta MO coefficient is 0.23875923D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 62 NMult 60 NNew 2 Iteration 12 Dimension 64 NMult 62 NNew 2 Iteration 13 Dimension 66 NMult 64 NNew 2 Iteration 14 Dimension 68 NMult 66 NNew 2 Iteration 15 Dimension 70 NMult 68 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.051 Y2= 0.051 X2-Y2-1= 5.77D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.062 Y2= 0.062 X2-Y2-1=-3.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 5.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9193 -1.2360 0.0849 5.2184 0.3272 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1712 0.1230 -0.0086 0.0445 0.3155 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0615 0.1322 1.3598 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2652 0.6258 0.0358 -0.0314 0.0636 -0.0746 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -11.2706 -36.5902 2.9581 -14.9676 91.19 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -83.4711 115.5491 -81.6677 -16.5299 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3285 -0.1521 -0.0007 0.4813 0.3209 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4318 eV 865.90 nm f=0.0000 =2.000 159A ->160A 0.67942 159A ->161A 0.13636 159B ->160B -0.67942 159B ->161B -0.13636 159A <-160A 0.13379 159B <-160B -0.13379 Excited State 2: 3.000-A 2.5294 eV 490.16 nm f=0.0000 =2.000 153A ->160A -0.13771 156A ->160A -0.22476 158A ->160A 0.52359 158A ->161A 0.11194 158A ->165A -0.17571 159A ->170A 0.21015 153B ->160B 0.13771 156B ->160B 0.22476 158B ->160B -0.52359 158B ->161B -0.11194 158B ->165B 0.17571 159B ->170B -0.21015 Excited State 3: 1.000-A 2.5594 eV 484.44 nm f=0.3272 =0.000 159A ->160A 0.68665 159A ->161A 0.11281 159B ->160B 0.68665 159B ->161B 0.11281 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76530072 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.07D-04 Max=5.92D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-04 Max=5.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=8.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.73D-05 Max=3.95D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.82D-05 Max=1.63D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.69D-05 Max=7.48D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.41D-06 Max=5.56D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.22D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.10D-07 Max=6.27D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.43D-07 Max=3.09D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.40D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.34D-07 Max=1.04D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.65D-08 Max=4.19D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.76D-08 Max=2.51D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.93D-08 Max=8.32D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.25D-09 Max=3.37D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.47D-09 Max=1.76D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.04D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.09D-09 Max=5.79D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.70D-10 Max=3.26D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.32D-10 Max=3.80D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.93D-10 Max=2.70D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.24D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.58D-11 Max=5.03D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.71D-11 Max=2.64D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 0 RMS=1.78D-11 Max=9.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 29 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743790 0.001269752 -0.000068219 2 6 0.001124636 -0.001002251 0.000002829 3 6 -0.001297519 0.000615345 -0.000002959 4 6 -0.001459022 -0.001678891 -0.000075286 5 6 -0.000284756 0.000574981 -0.000031488 6 6 0.001433368 -0.000713596 -0.000003144 7 1 0.000470716 0.000024839 0.000010800 8 1 -0.000493900 -0.000041839 -0.000005818 9 8 -0.007231418 0.004336024 -0.000112617 10 1 0.009352214 -0.003597735 0.000179850 11 8 0.000632476 -0.000286476 0.000192762 12 6 0.001814939 -0.000651799 0.000022822 13 6 0.000099999 0.000055397 0.000002301 14 6 -0.000580840 0.000297738 -0.000019299 15 6 0.000189555 0.000054528 0.000005866 16 6 0.000150425 -0.000149126 0.000000834 17 6 0.000038086 0.000172715 0.000003058 18 1 0.000017852 -0.000006816 -0.000000236 19 6 -0.000140750 -0.000059583 -0.000006084 20 1 -0.000002681 0.000030041 -0.000000838 21 1 -0.000001203 -0.000007133 -0.000001378 22 1 0.000028553 0.000000918 -0.000000111 23 6 -0.002171279 0.001072177 0.000074044 24 6 0.000737293 -0.000638969 0.000004271 25 6 -0.000788318 0.000333713 0.000268150 26 6 -0.000299147 0.000344434 0.000033129 27 6 -0.000333598 -0.000160043 -0.000081107 28 6 0.000226950 0.000105626 0.000026102 29 1 -0.000022299 -0.000033043 -0.000008105 30 6 -0.000205404 -0.000268568 0.000030858 31 1 -0.000062914 -0.000007712 -0.000012093 32 1 -0.000007500 0.000053015 -0.000008104 33 7 -0.001495628 0.000168446 -0.000017941 34 8 0.000308307 0.000043963 0.000100520 35 8 -0.000274566 -0.000291539 -0.000009394 36 30 -0.002307358 0.000317158 0.000242587 37 7 0.002377855 0.000319883 -0.000769763 38 6 -0.000110852 0.000035472 -0.000033801 39 1 0.000047370 -0.000027666 -0.000001257 40 1 0.000085677 0.000021070 0.000039365 41 7 0.000159114 0.000122060 -0.000013522 42 6 -0.000105895 -0.000199795 -0.000019965 43 1 0.000042730 0.000036409 -0.000021923 44 1 -0.000010523 -0.000011489 -0.000004577 45 6 -0.000095595 0.000044950 0.000109331 46 1 -0.000026755 0.000001112 -0.000018876 47 1 0.000040217 -0.000034690 -0.000048691 48 6 -0.000049864 0.000221311 0.000158453 49 6 -0.000104127 0.000033098 0.000098747 50 7 0.000776560 -0.000247555 -0.000210222 51 6 0.000113095 0.000019746 0.000004607 52 1 0.000008677 -0.000010646 -0.000019189 53 6 -0.000103986 -0.000126246 -0.000089565 54 6 -0.000104845 -0.000037798 -0.000014327 55 1 0.000010935 0.000001652 -0.000000353 56 1 -0.000026280 0.000004198 0.000044538 57 1 -0.000003071 -0.000000743 -0.000014238 58 6 -0.000012780 0.000036862 -0.000201263 59 6 -0.000107476 0.000112985 -0.000080870 60 7 0.000856720 -0.000564038 0.000151422 61 6 0.000133093 -0.000028840 -0.000027755 62 1 0.000009974 -0.000011764 0.000016087 63 6 -0.000097776 -0.000009517 0.000160611 64 6 -0.000110589 0.000006572 0.000085627 65 1 0.000013219 -0.000003616 -0.000003855 66 1 -0.000028572 0.000030681 -0.000017799 67 1 0.000002274 -0.000009347 0.000006458 ------------------------------------------------------------------- Cartesian Forces: Max 0.009352214 RMS 0.001036751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009993054 RMS 0.000549720 Search for a local minimum. Step number 6 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -8.52D-05 DEPred=-1.02D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 4.2426D-01 1.8256D-01 Trust test= 8.35D-01 RLast= 6.09D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00952 0.01035 0.01152 0.01373 0.01539 Eigenvalues --- 0.01609 0.01651 0.01770 0.01838 0.01849 Eigenvalues --- 0.01894 0.01915 0.01960 0.01997 0.02045 Eigenvalues --- 0.02077 0.02100 0.02115 0.02117 0.02123 Eigenvalues --- 0.02130 0.02141 0.02142 0.02151 0.02161 Eigenvalues --- 0.02162 0.02170 0.02172 0.02176 0.02195 Eigenvalues --- 0.02217 0.02221 0.02224 0.02228 0.02231 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02253 Eigenvalues --- 0.02255 0.02257 0.02261 0.02264 0.02280 Eigenvalues --- 0.02285 0.02344 0.02348 0.02393 0.02395 Eigenvalues --- 0.02433 0.02531 0.02541 0.02855 0.03130 Eigenvalues --- 0.03276 0.04186 0.04711 0.04975 0.05095 Eigenvalues --- 0.06534 0.06603 0.07089 0.07833 0.08838 Eigenvalues --- 0.09828 0.09937 0.10132 0.10275 0.11389 Eigenvalues --- 0.12770 0.12982 0.13762 0.14762 0.15233 Eigenvalues --- 0.15871 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16353 0.16895 0.17513 0.18132 Eigenvalues --- 0.20299 0.21122 0.21571 0.22000 0.22000 Eigenvalues --- 0.22001 0.22077 0.22179 0.22392 0.22606 Eigenvalues --- 0.22655 0.23037 0.23466 0.23760 0.24031 Eigenvalues --- 0.24102 0.24457 0.24530 0.24559 0.24604 Eigenvalues --- 0.24797 0.24983 0.24991 0.24997 0.25000 Eigenvalues --- 0.28487 0.29564 0.30104 0.30679 0.31192 Eigenvalues --- 0.33118 0.33608 0.33686 0.33808 0.34087 Eigenvalues --- 0.34190 0.34203 0.34428 0.35103 0.35278 Eigenvalues --- 0.35322 0.35345 0.35392 0.35393 0.35423 Eigenvalues --- 0.35428 0.35431 0.35447 0.35485 0.35523 Eigenvalues --- 0.35547 0.35578 0.35579 0.35580 0.35605 Eigenvalues --- 0.35615 0.35685 0.37242 0.38318 0.39337 Eigenvalues --- 0.39652 0.40375 0.41175 0.42340 0.43138 Eigenvalues --- 0.43292 0.43354 0.43544 0.43913 0.44011 Eigenvalues --- 0.44185 0.44199 0.44566 0.45060 0.45876 Eigenvalues --- 0.46617 0.46923 0.47217 0.47495 0.47524 Eigenvalues --- 0.47632 0.48072 0.48090 0.48321 0.48375 Eigenvalues --- 0.48507 0.49113 0.51402 0.51574 0.51806 Eigenvalues --- 0.52136 0.53896 0.55457 0.55878 0.56226 Eigenvalues --- 0.61219 0.61563 0.66517 0.912381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.15386708D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86308 0.21819 -0.08127 Iteration 1 RMS(Cart)= 0.00384631 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65704 0.00085 -0.00009 0.00028 0.00019 2.65724 R2 2.77245 0.00006 -0.00012 0.00100 0.00088 2.77333 R3 2.45056 -0.00006 0.00010 -0.00081 -0.00071 2.44985 R4 2.63548 -0.00091 0.00024 -0.00138 -0.00114 2.63434 R5 2.04803 0.00006 -0.00009 0.00049 0.00040 2.04844 R6 2.71360 -0.00049 -0.00016 -0.00056 -0.00072 2.71288 R7 2.69497 -0.00005 -0.00086 0.00137 0.00051 2.69548 R8 2.65374 0.00040 0.00002 0.00002 0.00003 2.65377 R9 2.48763 0.00202 0.00050 0.00164 0.00214 2.48977 R10 2.63146 -0.00041 0.00034 -0.00148 -0.00114 2.63032 R11 2.04664 0.00004 -0.00007 0.00038 0.00031 2.04696 R12 2.67284 0.00115 -0.00018 0.00124 0.00106 2.67390 R13 1.87794 0.00999 0.00000 0.00000 0.00000 1.87794 R14 3.70411 0.00041 -0.00052 0.00627 0.00575 3.70986 R15 2.48015 -0.00110 -0.00023 -0.00026 -0.00049 2.47966 R16 2.57182 -0.00016 0.00004 -0.00054 -0.00050 2.57132 R17 2.63812 0.00022 0.00009 0.00032 0.00041 2.63853 R18 2.63210 0.00016 -0.00007 0.00040 0.00032 2.63243 R19 2.61649 -0.00007 -0.00002 -0.00058 -0.00061 2.61588 R20 2.60699 0.00014 0.00000 0.00009 0.00008 2.60707 R21 2.59705 -0.00013 -0.00004 -0.00017 -0.00021 2.59684 R22 2.62307 -0.00009 0.00001 -0.00016 -0.00015 2.62292 R23 2.04842 0.00000 -0.00001 0.00003 0.00002 2.04844 R24 2.63031 0.00000 -0.00005 0.00012 0.00007 2.63038 R25 2.04770 -0.00003 0.00001 -0.00007 -0.00005 2.04764 R26 2.64928 0.00014 -0.00001 0.00013 0.00012 2.64940 R27 2.05009 0.00000 -0.00001 0.00001 0.00001 2.05010 R28 2.04973 0.00002 0.00000 0.00002 0.00002 2.04975 R29 2.59046 -0.00020 0.00001 0.00012 0.00013 2.59059 R30 2.53758 -0.00071 0.00007 -0.00077 -0.00069 2.53689 R31 2.63629 0.00002 -0.00004 0.00003 0.00000 2.63629 R32 2.60035 0.00042 -0.00007 0.00049 0.00042 2.60077 R33 2.59119 0.00001 0.00004 -0.00039 -0.00036 2.59083 R34 2.63777 0.00027 -0.00007 0.00030 0.00023 2.63800 R35 2.59241 0.00049 0.00005 -0.00012 -0.00007 2.59234 R36 2.64305 0.00004 -0.00006 0.00030 0.00023 2.64328 R37 2.04714 -0.00004 0.00002 -0.00007 -0.00006 2.04709 R38 2.63982 -0.00005 0.00003 -0.00012 -0.00010 2.63973 R39 2.84476 -0.00013 0.00000 -0.00007 -0.00007 2.84469 R40 2.63828 0.00021 -0.00005 0.00030 0.00025 2.63852 R41 2.04872 0.00003 -0.00001 0.00004 0.00003 2.04876 R42 2.05288 0.00000 -0.00001 0.00001 0.00001 2.05289 R43 3.67845 0.00057 -0.00019 0.00097 0.00079 3.67924 R44 3.82918 0.00016 0.00004 -0.00037 -0.00033 3.82885 R45 3.85863 0.00022 -0.00002 0.00027 0.00025 3.85889 R46 2.07334 0.00002 0.00000 0.00000 0.00000 2.07334 R47 2.07997 -0.00008 0.00003 -0.00029 -0.00026 2.07972 R48 2.79736 -0.00003 -0.00003 0.00078 0.00075 2.79811 R49 2.76738 0.00000 0.00001 0.00025 0.00025 2.76763 R50 2.76056 -0.00009 0.00002 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-0.00284 1.16502 D137 -1.05460 0.00006 0.00016 -0.00231 -0.00215 -1.05674 D138 -0.72411 0.00006 -0.00026 0.00210 0.00184 -0.72227 D139 -2.77044 0.00005 -0.00023 0.00209 0.00186 -2.76858 D140 1.44516 0.00007 -0.00022 0.00185 0.00164 1.44679 D141 1.50194 0.00001 -0.00016 0.00159 0.00143 1.50337 D142 -0.54440 0.00000 -0.00014 0.00158 0.00145 -0.54295 D143 -2.61198 0.00002 -0.00012 0.00134 0.00122 -2.61076 D144 -0.69408 -0.00004 -0.00016 0.00200 0.00184 -0.69224 D145 1.34749 -0.00004 -0.00012 0.00183 0.00171 1.34919 D146 -2.76827 -0.00011 -0.00009 0.00145 0.00135 -2.76691 D147 -2.90152 0.00002 -0.00027 0.00277 0.00250 -2.89903 D148 -0.85996 0.00002 -0.00024 0.00259 0.00236 -0.85760 D149 1.30748 -0.00005 -0.00021 0.00221 0.00200 1.30948 D150 -2.56068 -0.00001 0.00023 -0.00258 -0.00235 -2.56302 D151 0.63530 0.00004 0.00013 -0.00176 -0.00163 0.63368 D152 -0.37586 -0.00003 0.00026 -0.00286 -0.00260 -0.37846 D153 2.82012 0.00002 0.00016 -0.00204 -0.00188 2.81824 D154 1.64851 -0.00002 0.00025 -0.00281 -0.00256 1.64594 D155 -1.43870 0.00002 0.00015 -0.00199 -0.00184 -1.44054 D156 -2.69648 0.00001 0.00023 -0.00225 -0.00202 -2.69850 D157 0.48648 0.00000 0.00017 -0.00199 -0.00182 0.48466 D158 1.52371 -0.00001 0.00023 -0.00247 -0.00224 1.52147 D159 -1.57651 -0.00002 0.00017 -0.00221 -0.00204 -1.57855 D160 -0.50502 -0.00005 0.00027 -0.00275 -0.00247 -0.50749 D161 2.67795 -0.00006 0.00021 -0.00248 -0.00227 2.67567 D162 -3.07287 0.00005 -0.00008 0.00067 0.00060 -3.07228 D163 0.06755 0.00004 -0.00005 0.00049 0.00044 0.06799 D164 0.01162 0.00001 0.00003 -0.00018 -0.00015 0.01147 D165 -3.13114 0.00000 0.00006 -0.00036 -0.00030 -3.13145 D166 -0.15861 -0.00005 0.00020 -0.00202 -0.00183 -0.16043 D167 3.07479 -0.00007 0.00007 -0.00063 -0.00057 3.07422 D168 3.03656 -0.00001 0.00009 -0.00120 -0.00110 3.03546 D169 -0.01323 -0.00002 -0.00003 0.00019 0.00016 -0.01307 D170 -0.00127 0.00001 0.00000 0.00006 0.00006 -0.00121 D171 -3.13979 0.00000 0.00000 -0.00001 -0.00001 -3.13979 D172 3.14151 0.00002 -0.00003 0.00025 0.00021 -3.14147 D173 0.00299 0.00001 -0.00003 0.00018 0.00015 0.00314 D174 -3.04238 0.00003 -0.00016 0.00176 0.00160 -3.04077 D175 0.10220 0.00003 -0.00017 0.00187 0.00170 0.10390 D176 0.00441 0.00002 0.00001 -0.00009 -0.00008 0.00434 D177 -3.13420 0.00001 0.00000 0.00002 0.00002 -3.13418 D178 -0.00706 -0.00001 -0.00002 0.00004 0.00002 -0.00704 D179 3.14131 0.00000 -0.00002 0.00015 0.00013 3.14144 D180 3.13144 0.00000 -0.00002 0.00011 0.00008 3.13153 D181 -0.00337 0.00001 -0.00003 0.00022 0.00019 -0.00318 D182 0.00574 0.00000 0.00002 -0.00003 -0.00001 0.00572 D183 3.14064 -0.00001 0.00002 -0.00014 -0.00012 3.14053 D184 -3.13903 0.00001 0.00003 -0.00015 -0.00012 -3.13915 D185 -0.00413 0.00000 0.00003 -0.00025 -0.00022 -0.00435 D186 -3.08198 -0.00002 -0.00002 0.00000 -0.00003 -3.08200 D187 0.05395 -0.00001 -0.00003 0.00004 0.00001 0.05395 D188 0.01659 0.00000 0.00004 -0.00027 -0.00023 0.01636 D189 -3.13067 0.00000 0.00003 -0.00022 -0.00019 -3.13086 D190 -0.05149 0.00003 -0.00012 0.00148 0.00136 -0.05014 D191 3.08317 0.00001 0.00002 0.00001 0.00003 3.08320 D192 3.13119 0.00002 -0.00018 0.00176 0.00157 3.13276 D193 -0.01733 0.00000 -0.00004 0.00028 0.00024 -0.01709 D194 -0.00598 0.00000 -0.00001 0.00001 0.00000 -0.00598 D195 3.13805 0.00000 -0.00001 0.00000 -0.00001 3.13805 D196 3.14135 -0.00001 0.00001 -0.00004 -0.00004 3.14132 D197 0.00220 0.00000 0.00000 -0.00004 -0.00004 0.00216 D198 -3.14110 -0.00002 0.00015 -0.00156 -0.00141 3.14068 D199 0.00522 -0.00001 0.00010 -0.00128 -0.00119 0.00403 D200 0.00752 0.00000 0.00000 -0.00003 -0.00003 0.00749 D201 -3.12936 0.00001 -0.00005 0.00025 0.00020 -3.12916 D202 -0.00339 0.00000 -0.00003 0.00023 0.00020 -0.00319 D203 3.14055 0.00000 0.00001 0.00004 0.00005 3.14060 D204 3.13576 0.00000 -0.00003 0.00023 0.00021 3.13596 D205 -0.00349 0.00000 0.00001 0.00004 0.00005 -0.00344 D206 0.00286 0.00000 0.00003 -0.00023 -0.00019 0.00266 D207 -3.14105 0.00000 0.00000 -0.00004 -0.00004 -3.14109 D208 3.13942 -0.00001 0.00009 -0.00053 -0.00044 3.13898 D209 -0.00449 -0.00001 0.00005 -0.00034 -0.00029 -0.00478 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.022015 0.001800 NO RMS Displacement 0.003850 0.001200 NO Predicted change in Energy=-3.765881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142748 0.115221 -0.191073 2 6 0 2.495809 -0.265632 -0.153235 3 6 0 3.548739 0.647864 -0.139410 4 6 0 3.213547 2.043569 -0.163636 5 6 0 1.871656 2.454972 -0.210253 6 6 0 0.818031 1.545759 -0.234792 7 1 0 2.702144 -1.329418 -0.124804 8 1 0 1.684894 3.521627 -0.236661 9 8 0 4.136929 2.983235 -0.147012 10 1 0 5.036348 2.561615 -0.117949 11 8 0 0.232551 -0.807871 -0.181032 12 6 0 4.924066 0.272356 -0.094212 13 6 0 7.064849 0.296365 -0.030407 14 6 0 6.644957 -1.035248 -0.027398 15 6 0 8.424777 0.595922 0.006607 16 6 0 7.504639 -2.113584 0.010570 17 6 0 9.308826 -0.473411 0.045355 18 1 0 8.770164 1.623412 0.004675 19 6 0 8.860725 -1.801874 0.047344 20 1 0 7.144595 -3.135583 0.011192 21 1 0 10.375634 -0.278491 0.074668 22 1 0 9.587268 -2.606695 0.077946 23 6 0 -0.517314 2.008660 -0.303463 24 6 0 -2.137608 3.485051 -0.336312 25 6 0 -2.684680 2.203703 -0.407460 26 6 0 -2.899495 4.631104 -0.322067 27 6 0 -4.064861 2.008027 -0.481865 28 6 0 -4.284112 4.440690 -0.377941 29 1 0 -2.453902 5.616982 -0.267586 30 6 0 -4.846887 3.165156 -0.454109 31 1 0 -4.936404 5.306557 -0.364355 32 1 0 -5.927745 3.070326 -0.507929 33 7 0 5.940219 1.102309 -0.073419 34 8 0 -0.773769 3.355199 -0.283915 35 8 0 5.271394 -1.042996 -0.068161 36 30 0 -1.717378 -0.619274 -0.053535 37 7 0 -1.654012 1.298753 -0.381939 38 6 0 -4.652830 0.639309 -0.698582 39 1 0 -4.487923 0.333087 -1.739160 40 1 0 -5.742560 0.673220 -0.548498 41 7 0 -4.055267 -0.425941 0.138449 42 6 0 -4.488980 -1.749885 -0.313234 43 1 0 -5.556049 -1.762354 -0.575163 44 1 0 -4.359787 -2.454139 0.516160 45 6 0 -4.281479 -0.220709 1.567095 46 1 0 -4.169953 0.851224 1.763974 47 1 0 -5.302414 -0.493696 1.871628 48 6 0 -3.659495 -2.254136 -1.475449 49 6 0 -4.187944 -3.051668 -2.478854 50 7 0 -2.355343 -1.940192 -1.451180 51 6 0 -3.341970 -3.542227 -3.466716 52 1 0 -5.247049 -3.285138 -2.484065 53 6 0 -1.535862 -2.411676 -2.399595 54 6 0 -1.990947 -3.221631 -3.426423 55 1 0 -3.736439 -4.166671 -4.261507 56 1 0 -0.494644 -2.120099 -2.308301 57 1 0 -1.300355 -3.584877 -4.178059 58 6 0 -3.274768 -0.969979 2.414720 59 6 0 -3.561560 -1.358426 3.716348 60 7 0 -2.070444 -1.201812 1.871537 61 6 0 -2.574692 -1.979746 4.470202 62 1 0 -4.545669 -1.169522 4.131507 63 6 0 -1.114803 -1.800757 2.596306 64 6 0 -1.326009 -2.204745 3.902608 65 1 0 -2.779911 -2.287172 5.490322 66 1 0 -0.164274 -1.943102 2.092384 67 1 0 -0.529975 -2.685617 4.458440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245296 0.0423954 0.0386942 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.6678304660 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.04D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001605 0.000028 -0.000015 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85937856 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875786D+02 **** Warning!!: The largest beta MO coefficient is 0.23875786D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 58 NMult 54 NNew 4 Iteration 11 Dimension 62 NMult 58 NNew 4 Iteration 12 Dimension 64 NMult 62 NNew 2 Iteration 13 Dimension 66 NMult 64 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.051 Y2= 0.051 X2-Y2-1= 6.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.062 Y2= 0.062 X2-Y2-1= 2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9184 -1.2357 0.0883 5.2151 0.3269 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1710 0.1229 -0.0089 0.0444 0.3151 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0619 0.1367 1.3614 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2606 0.6252 0.0361 -0.0332 0.0637 -0.0759 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -10.9447 -37.9064 4.0184 -14.9442 91.18 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -83.9495 119.4127 -84.9895 -16.5088 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3281 -0.1519 -0.0008 0.4808 0.3205 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4320 eV 865.78 nm f=0.0000 =2.000 159A ->160A 0.67826 159A ->161A 0.14095 159B ->160B -0.67826 159B ->161B -0.14095 159A <-160A 0.13341 159B <-160B -0.13341 Excited State 2: 3.000-A 2.5344 eV 489.20 nm f=0.0000 =2.000 153A ->160A -0.13668 156A ->160A -0.22454 158A ->160A 0.52191 158A ->161A 0.11541 158A ->165A -0.17645 159A ->170A 0.21126 153B ->160B 0.13668 156B ->160B 0.22454 158B ->160B -0.52191 158B ->161B -0.11541 158B ->165B 0.17645 159B ->170B -0.21126 Excited State 3: 1.000-A 2.5586 eV 484.59 nm f=0.3269 =0.000 159A ->160A 0.68590 159A ->161A 0.11704 159B ->160B 0.68590 159B ->161B 0.11704 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76535318 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-03 Max=1.22D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.08D-04 Max=5.92D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.57D-04 Max=5.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.07D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-05 Max=3.95D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.83D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.70D-05 Max=7.41D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.45D-06 Max=5.63D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.24D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.11D-07 Max=6.30D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.43D-07 Max=3.07D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.40D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.34D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.60D-08 Max=4.38D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.75D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=8.24D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.26D-09 Max=3.30D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.54D-09 Max=2.89D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.20D-09 Max=2.44D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.39D-09 Max=2.13D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=8.96D-10 Max=1.35D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=6.05D-10 Max=6.02D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.80D-10 Max=1.63D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.43D-10 Max=8.90D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=8.24D-11 Max=6.19D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=4.36D-11 Max=4.71D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.66D-11 Max=2.96D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.94D-11 Max=2.19D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=9.85D-12 Max=7.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706577 0.001339531 -0.000070688 2 6 0.000778375 -0.001097279 -0.000013668 3 6 -0.000522845 0.000451840 0.000021684 4 6 -0.000356697 -0.000817637 -0.000034824 5 6 0.000082009 0.000913339 -0.000020150 6 6 0.000744957 -0.000991099 -0.000022180 7 1 0.000282711 0.000149459 0.000007346 8 1 -0.000444556 -0.000152652 -0.000011144 9 8 -0.008584362 0.004346461 -0.000186005 10 1 0.008976053 -0.004254190 0.000219245 11 8 0.000272390 -0.000352292 0.000178622 12 6 0.000922771 -0.000040646 0.000030632 13 6 0.000398454 -0.000239407 -0.000002261 14 6 -0.000111677 0.000177114 0.000004447 15 6 0.000022539 0.000019327 0.000000240 16 6 0.000174313 -0.000055562 0.000005396 17 6 0.000022704 0.000076710 0.000001529 18 1 -0.000012826 -0.000003523 -0.000001527 19 6 -0.000110141 -0.000062883 -0.000005268 20 1 0.000002571 0.000004388 -0.000001238 21 1 -0.000000539 -0.000027575 -0.000001655 22 1 0.000024447 0.000003627 -0.000000736 23 6 -0.001413499 0.000848158 0.000065791 24 6 0.000226628 -0.000346828 0.000005297 25 6 -0.000634891 0.000289435 0.000264430 26 6 -0.000258612 0.000204332 0.000018096 27 6 -0.000193470 -0.000130928 -0.000061997 28 6 0.000185560 0.000106165 0.000019529 29 1 -0.000014037 -0.000011469 -0.000003708 30 6 -0.000097341 -0.000170785 0.000002643 31 1 -0.000060047 -0.000016258 -0.000006031 32 1 -0.000001422 0.000079491 -0.000001479 33 7 -0.000849077 -0.000086053 -0.000045775 34 8 0.000234241 -0.000087329 0.000077237 35 8 -0.000203872 0.000005835 -0.000011903 36 30 -0.001466742 0.000237013 0.000175221 37 7 0.001929185 0.000088367 -0.000627350 38 6 -0.000025932 0.000057085 -0.000030515 39 1 0.000010470 -0.000025535 -0.000007164 40 1 0.000044703 0.000029479 0.000040432 41 7 0.000167426 0.000138547 -0.000050510 42 6 -0.000077740 -0.000255650 -0.000073231 43 1 0.000031986 0.000044212 0.000003725 44 1 -0.000003981 -0.000005084 -0.000008598 45 6 -0.000074258 0.000040390 0.000170812 46 1 -0.000007348 -0.000004691 0.000002420 47 1 0.000019690 -0.000024332 -0.000045758 48 6 -0.000029947 0.000134735 0.000113570 49 6 -0.000075763 0.000016602 0.000068927 50 7 0.000475033 -0.000155700 -0.000180998 51 6 0.000073855 0.000012208 0.000001831 52 1 0.000007549 -0.000004599 -0.000024684 53 6 -0.000073391 -0.000092655 -0.000043431 54 6 -0.000060578 -0.000025583 -0.000011373 55 1 0.000004482 0.000000610 -0.000004658 56 1 -0.000020105 0.000008185 0.000022149 57 1 -0.000004375 -0.000006225 -0.000006552 58 6 0.000002161 0.000024162 -0.000139096 59 6 -0.000090297 0.000070399 -0.000050887 60 7 0.000520969 -0.000364863 0.000148559 61 6 0.000084571 -0.000019348 -0.000024734 62 1 0.000012132 -0.000012786 0.000020924 63 6 -0.000060561 0.000012555 0.000082208 64 6 -0.000069258 0.000003014 0.000061006 65 1 0.000004913 -0.000003168 0.000001231 66 1 -0.000021727 0.000017859 -0.000008593 67 1 -0.000001356 -0.000006026 0.000005191 ------------------------------------------------------------------- Cartesian Forces: Max 0.008976053 RMS 0.001028839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009935944 RMS 0.000504575 Search for a local minimum. Step number 7 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.25D-05 DEPred=-3.77D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 4.2426D-01 1.0919D-01 Trust test= 1.39D+00 RLast= 3.64D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00798 0.01036 0.01152 0.01377 0.01472 Eigenvalues --- 0.01605 0.01630 0.01653 0.01776 0.01843 Eigenvalues --- 0.01852 0.01907 0.01962 0.01998 0.02045 Eigenvalues --- 0.02071 0.02100 0.02115 0.02117 0.02126 Eigenvalues --- 0.02130 0.02141 0.02142 0.02151 0.02161 Eigenvalues --- 0.02162 0.02170 0.02172 0.02176 0.02186 Eigenvalues --- 0.02217 0.02221 0.02224 0.02228 0.02231 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02251 Eigenvalues --- 0.02253 0.02257 0.02261 0.02264 0.02280 Eigenvalues --- 0.02285 0.02344 0.02348 0.02392 0.02395 Eigenvalues --- 0.02445 0.02531 0.02555 0.02856 0.03063 Eigenvalues --- 0.03245 0.03979 0.04706 0.04980 0.05061 Eigenvalues --- 0.06534 0.06603 0.07087 0.07831 0.08845 Eigenvalues --- 0.09838 0.09941 0.10142 0.10277 0.11397 Eigenvalues --- 0.12776 0.12988 0.13692 0.14801 0.15256 Eigenvalues --- 0.15796 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16054 0.16910 0.17465 0.17977 Eigenvalues --- 0.20285 0.20925 0.21599 0.21999 0.22000 Eigenvalues --- 0.22002 0.22066 0.22174 0.22340 0.22536 Eigenvalues --- 0.22610 0.22662 0.23239 0.23530 0.24033 Eigenvalues --- 0.24108 0.24267 0.24546 0.24560 0.24616 Eigenvalues --- 0.24943 0.24987 0.24993 0.24999 0.25139 Eigenvalues --- 0.26992 0.29569 0.29982 0.30570 0.32779 Eigenvalues --- 0.33072 0.33603 0.33684 0.33806 0.34087 Eigenvalues --- 0.34190 0.34203 0.34589 0.35181 0.35278 Eigenvalues --- 0.35322 0.35345 0.35392 0.35393 0.35422 Eigenvalues --- 0.35428 0.35431 0.35447 0.35484 0.35523 Eigenvalues --- 0.35578 0.35578 0.35580 0.35600 0.35613 Eigenvalues --- 0.35656 0.35737 0.36996 0.37834 0.39257 Eigenvalues --- 0.39557 0.40448 0.41130 0.42074 0.43086 Eigenvalues --- 0.43287 0.43369 0.43549 0.44003 0.44072 Eigenvalues --- 0.44172 0.44309 0.44633 0.45164 0.45874 Eigenvalues --- 0.46638 0.46928 0.47185 0.47493 0.47523 Eigenvalues --- 0.47669 0.48072 0.48092 0.48330 0.48394 Eigenvalues --- 0.48980 0.49440 0.49919 0.51541 0.51578 Eigenvalues --- 0.51892 0.53768 0.55345 0.55873 0.56210 Eigenvalues --- 0.61422 0.63541 0.66574 0.944111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.05409811D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27421 -1.09651 -0.32014 0.14243 Iteration 1 RMS(Cart)= 0.00821070 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00005139 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001766 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65724 0.00086 0.00062 0.00144 0.00206 2.65929 R2 2.77333 -0.00019 0.00117 -0.00103 0.00013 2.77345 R3 2.44985 0.00014 -0.00095 0.00052 -0.00045 2.44940 R4 2.63434 -0.00026 -0.00191 0.00137 -0.00055 2.63380 R5 2.04844 -0.00009 0.00061 -0.00082 -0.00021 2.04823 R6 2.71288 -0.00009 -0.00057 -0.00050 -0.00107 2.71181 R7 2.69548 0.00033 0.00204 -0.00034 0.00170 2.69717 R8 2.65377 0.00037 0.00012 0.00046 0.00058 2.65435 R9 2.48977 0.00034 0.00201 -0.00045 0.00156 2.49133 R10 2.63032 -0.00001 -0.00196 0.00158 -0.00039 2.62993 R11 2.04696 -0.00008 0.00047 -0.00061 -0.00014 2.04682 R12 2.67390 0.00078 0.00185 0.00050 0.00235 2.67625 R13 1.87794 0.00994 0.00000 0.00000 0.00000 1.87794 R14 3.70986 0.00020 0.00753 0.00192 0.00944 3.71930 R15 2.47966 -0.00055 -0.00038 -0.00066 -0.00104 2.47863 R16 2.57132 -0.00005 -0.00068 0.00001 -0.00067 2.57065 R17 2.63853 -0.00006 0.00038 -0.00042 -0.00004 2.63849 R18 2.63243 0.00001 0.00052 -0.00044 0.00008 2.63251 R19 2.61588 0.00034 -0.00064 0.00130 0.00066 2.61654 R20 2.60707 0.00013 0.00014 0.00020 0.00035 2.60742 R21 2.59684 0.00009 -0.00017 0.00037 0.00020 2.59704 R22 2.62292 -0.00001 -0.00021 0.00017 -0.00004 2.62288 R23 2.04844 -0.00001 0.00004 -0.00006 -0.00003 2.04842 R24 2.63038 -0.00006 0.00016 -0.00038 -0.00022 2.63015 R25 2.04764 0.00000 -0.00009 0.00007 -0.00001 2.04763 R26 2.64940 0.00005 0.00018 -0.00006 0.00012 2.64952 R27 2.05010 -0.00001 0.00002 -0.00004 -0.00002 2.05008 R28 2.04975 0.00001 0.00003 0.00001 0.00005 2.04980 R29 2.59059 -0.00013 0.00007 0.00002 0.00008 2.59068 R30 2.53689 -0.00055 -0.00107 -0.00080 -0.00183 2.53506 R31 2.63629 -0.00004 0.00007 -0.00030 -0.00023 2.63606 R32 2.60077 0.00029 0.00070 0.00020 0.00090 2.60167 R33 2.59083 0.00014 -0.00044 0.00047 0.00001 2.59084 R34 2.63800 0.00013 0.00044 -0.00018 0.00026 2.63825 R35 2.59234 0.00054 -0.00004 0.00127 0.00125 2.59360 R36 2.64328 -0.00006 0.00038 -0.00046 -0.00008 2.64320 R37 2.04709 -0.00002 -0.00010 0.00006 -0.00004 2.04704 R38 2.63973 0.00001 -0.00017 0.00021 0.00004 2.63976 R39 2.84469 -0.00013 -0.00010 -0.00030 -0.00043 2.84426 R40 2.63852 0.00010 0.00043 -0.00011 0.00031 2.63884 R41 2.04876 0.00002 0.00006 0.00003 0.00009 2.04884 R42 2.05289 -0.00001 0.00002 -0.00006 -0.00004 2.05285 R43 3.67924 0.00039 0.00158 0.00037 0.00198 3.68122 R44 3.82885 0.00017 -0.00040 0.00084 0.00046 3.82931 R45 3.85889 0.00020 0.00043 0.00130 0.00175 3.86064 R46 2.07334 0.00002 0.00000 0.00003 0.00003 2.07337 R47 2.07972 -0.00004 -0.00036 -0.00001 -0.00038 2.07934 R48 2.79811 -0.00001 0.00089 0.00055 0.00143 2.79954 R49 2.76763 0.00009 0.00031 0.00089 0.00119 2.76882 R50 2.76076 0.00003 0.00019 0.00075 0.00092 2.76168 R51 2.07646 -0.00003 -0.00015 -0.00011 -0.00025 2.07621 R52 2.07057 0.00000 0.00001 -0.00004 -0.00003 2.07055 R53 2.86158 -0.00012 0.00007 -0.00007 0.00000 2.86158 R54 2.07030 0.00000 -0.00004 -0.00002 -0.00006 2.07024 R55 2.07833 -0.00002 -0.00021 -0.00004 -0.00026 2.07807 R56 2.86176 -0.00003 0.00043 -0.00018 0.00024 2.86200 R57 2.61994 -0.00001 -0.00009 0.00005 -0.00004 2.61990 R58 2.53531 0.00007 0.00016 -0.00001 0.00016 2.53547 R59 2.62678 0.00002 0.00009 0.00003 0.00011 2.62690 R60 2.04949 -0.00001 0.00000 -0.00001 -0.00001 2.04948 R61 2.53064 0.00000 -0.00017 -0.00010 -0.00027 2.53036 R62 2.62507 -0.00007 -0.00013 -0.00001 -0.00014 2.62492 R63 2.05036 0.00000 -0.00002 0.00003 0.00001 2.05036 R64 2.61678 0.00002 0.00005 0.00005 0.00010 2.61688 R65 2.05058 -0.00002 -0.00005 -0.00002 -0.00007 2.05051 R66 2.04739 0.00000 0.00002 -0.00001 0.00001 2.04740 R67 2.62351 -0.00002 -0.00013 0.00003 -0.00011 2.62340 R68 2.53476 0.00006 0.00018 0.00005 0.00024 2.53500 R69 2.62410 0.00003 0.00016 -0.00001 0.00015 2.62425 R70 2.04973 0.00000 0.00001 0.00000 0.00000 2.04973 R71 2.53341 -0.00002 -0.00023 -0.00017 -0.00040 2.53302 R72 2.62665 -0.00008 -0.00017 -0.00001 -0.00018 2.62647 R73 2.05039 0.00000 -0.00002 0.00003 0.00000 2.05039 R74 2.61455 0.00003 0.00009 0.00009 0.00018 2.61473 R75 2.05077 -0.00002 -0.00006 -0.00004 -0.00009 2.05068 R76 2.04742 0.00000 0.00002 -0.00001 0.00001 2.04743 A1 2.06885 0.00028 0.00015 -0.00031 -0.00015 2.06870 A2 2.07433 -0.00038 -0.00018 -0.00013 -0.00030 2.07404 A3 2.13999 0.00010 0.00003 0.00043 0.00044 2.14044 A4 2.15266 -0.00052 -0.00188 -0.00035 -0.00223 2.15043 A5 2.03719 0.00057 0.00327 0.00037 0.00364 2.04083 A6 2.09330 -0.00005 -0.00140 -0.00002 -0.00141 2.09188 A7 2.04942 0.00021 0.00164 0.00032 0.00196 2.05138 A8 2.16046 -0.00019 -0.00199 -0.00004 -0.00204 2.15842 A9 2.07328 -0.00001 0.00035 -0.00027 0.00008 2.07336 A10 2.10422 0.00033 0.00052 0.00011 0.00064 2.10486 A11 2.12885 -0.00044 -0.00054 -0.00045 -0.00099 2.12786 A12 2.05011 0.00011 0.00002 0.00034 0.00035 2.05047 A13 2.13240 -0.00043 -0.00162 -0.00052 -0.00214 2.13025 A14 2.04209 0.00069 0.00180 0.00192 0.00371 2.04581 A15 2.10865 -0.00026 -0.00018 -0.00139 -0.00157 2.10708 A16 2.05863 0.00014 0.00115 0.00073 0.00187 2.06051 A17 2.12839 0.00014 -0.00076 -0.00032 -0.00108 2.12730 A18 2.09616 -0.00028 -0.00039 -0.00040 -0.00079 2.09537 A19 1.90932 -0.00002 -0.00049 0.00067 0.00018 1.90949 A20 2.25165 -0.00009 0.00159 0.00042 0.00200 2.25365 A21 2.19035 -0.00022 -0.00213 0.00109 -0.00104 2.18931 A22 2.09580 0.00002 0.00126 -0.00065 0.00061 2.09641 A23 1.99704 0.00020 0.00087 -0.00044 0.00043 1.99746 A24 2.09280 0.00007 0.00027 -0.00026 0.00002 2.09281 A25 1.88705 -0.00013 -0.00061 0.00026 -0.00036 1.88669 A26 2.30334 0.00006 0.00034 0.00000 0.00034 2.30368 A27 2.16290 -0.00006 -0.00041 0.00033 -0.00008 2.16282 A28 1.88168 0.00001 0.00068 -0.00076 -0.00008 1.88161 A29 2.23860 0.00005 -0.00027 0.00043 0.00016 2.23876 A30 2.04527 -0.00003 -0.00006 0.00005 -0.00001 2.04526 A31 2.11162 0.00000 0.00033 -0.00036 -0.00002 2.11160 A32 2.12630 0.00002 -0.00027 0.00030 0.00003 2.12633 A33 2.01837 0.00001 0.00007 -0.00003 0.00003 2.01840 A34 2.12961 0.00000 -0.00018 0.00017 0.00000 2.12960 A35 2.13521 -0.00001 0.00011 -0.00014 -0.00003 2.13518 A36 2.12525 -0.00001 -0.00014 0.00018 0.00004 2.12528 A37 2.08135 0.00003 -0.00005 0.00018 0.00013 2.08148 A38 2.07659 -0.00002 0.00020 -0.00036 -0.00017 2.07642 A39 2.12180 0.00002 0.00028 -0.00028 0.00000 2.12180 A40 2.07962 0.00001 -0.00008 0.00019 0.00010 2.07973 A41 2.08177 -0.00003 -0.00020 0.00009 -0.00010 2.08166 A42 2.09115 0.00018 0.00042 0.00141 0.00179 2.09294 A43 2.25096 -0.00043 -0.00135 -0.00089 -0.00223 2.24873 A44 1.94105 0.00025 0.00093 -0.00052 0.00044 1.94149 A45 2.15111 -0.00012 -0.00177 0.00043 -0.00133 2.14978 A46 1.88079 0.00007 0.00114 -0.00100 0.00013 1.88092 A47 2.25128 0.00005 0.00063 0.00057 0.00120 2.25247 A48 2.11669 0.00010 0.00174 -0.00035 0.00138 2.11806 A49 1.88633 -0.00022 -0.00088 0.00035 -0.00051 1.88583 A50 2.28015 0.00012 -0.00087 0.00000 -0.00088 2.27928 A51 2.01997 0.00001 0.00031 -0.00008 0.00023 2.02020 A52 2.13018 0.00000 0.00004 0.00023 0.00027 2.13045 A53 2.13303 -0.00001 -0.00035 -0.00015 -0.00050 2.13253 A54 2.02231 -0.00003 -0.00032 -0.00005 -0.00036 2.02195 A55 2.11916 0.00003 -0.00063 -0.00025 -0.00090 2.11827 A56 2.13812 0.00000 0.00107 0.00034 0.00141 2.13953 A57 2.12413 0.00005 0.00087 -0.00025 0.00062 2.12475 A58 2.07871 0.00003 -0.00045 0.00036 -0.00009 2.07862 A59 2.08035 -0.00009 -0.00042 -0.00011 -0.00053 2.07982 A60 2.13197 -0.00002 -0.00081 0.00031 -0.00051 2.13146 A61 2.07569 0.00009 0.00033 0.00049 0.00082 2.07651 A62 2.07542 -0.00007 0.00048 -0.00079 -0.00031 2.07511 A63 1.83526 0.00001 -0.00001 0.00004 0.00003 1.83529 A64 1.85311 -0.00011 -0.00129 0.00107 -0.00021 1.85290 A65 1.82375 -0.00009 -0.00093 0.00091 -0.00002 1.82372 A66 1.62218 -0.00011 -0.00389 -0.00170 -0.00554 1.61664 A67 1.77758 -0.00009 -0.00454 -0.00159 -0.00616 1.77142 A68 1.77782 -0.00010 -0.00639 -0.00223 -0.00859 1.76924 A69 2.13666 0.00009 0.00369 0.00106 0.00466 2.14131 A70 2.03272 0.00012 0.00430 0.00178 0.00599 2.03871 A71 1.99311 -0.00005 -0.00023 0.00003 -0.00033 1.99279 A72 1.86336 0.00000 0.00009 0.00010 0.00014 1.86350 A73 2.13962 0.00039 0.00334 0.00171 0.00494 2.14456 A74 2.25049 -0.00042 -0.00595 -0.00311 -0.00906 2.24143 A75 1.90880 0.00003 0.00036 0.00061 0.00097 1.90977 A76 1.91676 -0.00005 0.00023 -0.00050 -0.00027 1.91649 A77 1.99887 0.00002 -0.00023 0.00003 -0.00022 1.99864 A78 1.86165 0.00002 0.00071 0.00013 0.00084 1.86249 A79 1.84906 0.00000 -0.00051 0.00018 -0.00032 1.84875 A80 1.92270 -0.00002 -0.00050 -0.00039 -0.00089 1.92181 A81 1.93531 -0.00001 -0.00046 -0.00020 -0.00066 1.93465 A82 1.97061 -0.00001 0.00004 -0.00033 -0.00031 1.97031 A83 1.96355 -0.00004 -0.00064 -0.00037 -0.00100 1.96254 A84 1.95126 -0.00004 -0.00037 -0.00067 -0.00104 1.95022 A85 1.88879 0.00001 0.00002 -0.00007 -0.00004 1.88875 A86 1.95574 0.00002 0.00048 0.00048 0.00095 1.95670 A87 1.86256 0.00001 0.00020 0.00007 0.00027 1.86283 A88 1.92327 0.00003 -0.00032 0.00030 0.00000 1.92326 A89 1.87795 -0.00003 0.00000 -0.00013 -0.00014 1.87781 A90 1.87279 0.00001 -0.00017 0.00037 0.00021 1.87300 A91 1.96021 -0.00002 -0.00050 -0.00039 -0.00088 1.95933 A92 1.95510 -0.00003 0.00021 -0.00009 0.00009 1.95519 A93 1.86252 0.00001 0.00014 0.00015 0.00028 1.86280 A94 1.89214 0.00004 0.00057 -0.00022 0.00036 1.89250 A95 1.91697 -0.00001 -0.00020 0.00019 0.00000 1.91697 A96 2.13914 -0.00011 -0.00062 -0.00002 -0.00063 2.13851 A97 2.02714 0.00008 0.00052 -0.00010 0.00041 2.02755 A98 2.11556 0.00002 0.00005 0.00010 0.00015 2.11571 A99 2.07760 -0.00001 -0.00023 -0.00010 -0.00033 2.07727 A100 2.09386 0.00003 0.00023 0.00023 0.00047 2.09432 A101 2.11173 -0.00002 -0.00001 -0.00013 -0.00014 2.11159 A102 2.06134 -0.00015 -0.00476 -0.00156 -0.00630 2.05504 A103 2.12397 0.00020 0.00446 0.00158 0.00603 2.13000 A104 2.09399 -0.00006 0.00014 -0.00004 0.00009 2.09408 A105 2.08271 0.00001 0.00017 0.00000 0.00017 2.08288 A106 2.09720 0.00000 -0.00002 0.00000 -0.00002 2.09719 A107 2.10327 -0.00001 -0.00015 0.00000 -0.00015 2.10312 A108 2.12939 0.00003 -0.00018 0.00000 -0.00018 2.12921 A109 2.01860 -0.00004 -0.00038 -0.00015 -0.00053 2.01808 A110 2.13519 0.00001 0.00056 0.00015 0.00071 2.13590 A111 2.06705 0.00001 0.00005 0.00003 0.00009 2.06713 A112 2.12049 -0.00001 -0.00004 -0.00006 -0.00010 2.12039 A113 2.09563 0.00001 -0.00001 0.00003 0.00001 2.09564 A114 2.12455 -0.00015 -0.00057 -0.00016 -0.00074 2.12382 A115 2.04397 0.00014 0.00053 -0.00003 0.00050 2.04447 A116 2.11389 0.00001 0.00002 0.00020 0.00022 2.11412 A117 2.07988 -0.00001 -0.00017 -0.00018 -0.00035 2.07953 A118 2.09157 0.00003 0.00017 0.00031 0.00048 2.09205 A119 2.11173 -0.00002 0.00000 -0.00013 -0.00013 2.11159 A120 2.08024 -0.00020 -0.00555 -0.00158 -0.00710 2.07314 A121 2.11047 0.00024 0.00541 0.00165 0.00704 2.11751 A122 2.09244 -0.00004 0.00013 -0.00007 0.00005 2.09249 A123 2.08196 0.00001 0.00011 0.00002 0.00013 2.08208 A124 2.09760 0.00000 0.00004 -0.00005 -0.00001 2.09759 A125 2.10363 -0.00001 -0.00015 0.00003 -0.00012 2.10351 A126 2.13184 0.00002 -0.00015 -0.00005 -0.00019 2.13165 A127 2.01742 -0.00003 -0.00041 -0.00014 -0.00056 2.01686 A128 2.13392 0.00001 0.00056 0.00020 0.00075 2.13467 A129 2.06624 0.00000 0.00006 0.00009 0.00014 2.06638 A130 2.12045 -0.00001 0.00000 -0.00006 -0.00006 2.12039 A131 2.09649 0.00000 -0.00006 -0.00002 -0.00008 2.09641 D1 0.01345 0.00001 0.00104 0.00050 0.00154 0.01499 D2 -3.13813 0.00001 0.00017 0.00065 0.00082 -3.13731 D3 -3.12375 0.00001 0.00186 0.00048 0.00234 -3.12141 D4 0.00785 0.00001 0.00099 0.00063 0.00161 0.00947 D5 -0.02135 -0.00002 -0.00203 -0.00078 -0.00282 -0.02417 D6 3.11739 0.00001 -0.00129 -0.00009 -0.00137 3.11602 D7 3.11567 -0.00002 -0.00288 -0.00076 -0.00365 3.11202 D8 -0.02878 0.00001 -0.00214 -0.00007 -0.00220 -0.03097 D9 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0.00002 -0.00062 -0.00060 0.01636 D101 -3.14030 0.00000 -0.00031 -0.00016 -0.00046 -3.14076 D102 -3.03483 -0.00001 -0.00140 -0.00110 -0.00250 -3.03733 D103 0.09109 -0.00001 -0.00173 -0.00063 -0.00236 0.08874 D104 -1.27875 0.00001 0.00534 0.00089 0.00624 -1.27251 D105 2.96708 -0.00001 0.00414 0.00068 0.00482 2.97190 D106 0.79318 0.00004 0.00480 0.00158 0.00639 0.79957 D107 1.76814 0.00001 0.00687 0.00140 0.00828 1.77642 D108 -0.26921 -0.00001 0.00567 0.00119 0.00686 -0.26235 D109 -2.44311 0.00005 0.00632 0.00209 0.00842 -2.43469 D110 -0.00244 0.00000 -0.00072 0.00018 -0.00053 -0.00297 D111 -3.12836 0.00000 -0.00039 -0.00030 -0.00069 -3.12904 D112 3.13628 0.00000 -0.00049 0.00036 -0.00013 3.13615 D113 0.01036 0.00000 -0.00016 -0.00012 -0.00028 0.01007 D114 -0.25562 -0.00010 -0.00515 -0.00202 -0.00721 -0.26283 D115 -3.10216 0.00002 0.00718 0.00425 0.01137 -3.09079 D116 -2.10627 0.00006 0.00209 0.00080 0.00292 -2.10335 D117 1.33038 0.00019 0.01442 0.00707 0.02150 1.35187 D118 1.57356 -0.00025 -0.01363 -0.00511 -0.01880 1.55476 D119 -1.27298 -0.00013 -0.00130 0.00116 -0.00022 -1.27320 D120 2.93615 -0.00002 0.00099 0.00020 0.00121 2.93736 D121 -0.30019 -0.00002 -0.00095 0.00000 -0.00094 -0.30112 D122 -1.57957 -0.00020 -0.00567 -0.00263 -0.00832 -1.58789 D123 1.46728 -0.00020 -0.00762 -0.00283 -0.01046 1.45682 D124 1.03484 0.00017 0.01098 0.00364 0.01460 1.04945 D125 -2.20149 0.00016 0.00904 0.00344 0.01246 -2.18903 D126 2.92523 0.00002 -0.00038 0.00071 0.00033 2.92555 D127 -0.20802 0.00003 0.00147 0.00063 0.00210 -0.20592 D128 1.19051 0.00017 0.00628 0.00335 0.00965 1.20016 D129 -1.94274 0.00018 0.00813 0.00327 0.01142 -1.93132 D130 -1.45680 -0.00016 -0.00924 -0.00234 -0.01158 -1.46838 D131 1.69313 -0.00015 -0.00740 -0.00242 -0.00981 1.68333 D132 -2.94741 -0.00008 -0.00403 -0.00126 -0.00529 -2.95270 D133 1.11401 -0.00002 -0.00282 -0.00033 -0.00316 1.11085 D134 -0.84209 -0.00003 -0.00407 -0.00036 -0.00443 -0.84652 D135 -3.06386 0.00004 -0.00287 0.00057 -0.00230 -3.06615 D136 1.16502 -0.00001 -0.00376 -0.00030 -0.00405 1.16097 D137 -1.05674 0.00005 -0.00255 0.00063 -0.00192 -1.05866 D138 -0.72227 0.00004 0.00278 0.00075 0.00354 -0.71872 D139 -2.76858 0.00004 0.00274 0.00109 0.00384 -2.76474 D140 1.44679 0.00006 0.00244 0.00100 0.00347 1.45026 D141 1.50337 -0.00001 0.00195 -0.00016 0.00180 1.50516 D142 -0.54295 -0.00001 0.00191 0.00018 0.00210 -0.54086 D143 -2.61076 0.00001 0.00161 0.00009 0.00172 -2.60904 D144 -0.69224 -0.00004 0.00238 0.00058 0.00296 -0.68928 D145 1.34919 -0.00003 0.00217 0.00077 0.00294 1.35213 D146 -2.76691 -0.00008 0.00167 0.00066 0.00234 -2.76458 D147 -2.89903 0.00001 0.00351 0.00143 0.00494 -2.89409 D148 -0.85760 0.00001 0.00329 0.00163 0.00492 -0.85268 D149 1.30948 -0.00003 0.00280 0.00152 0.00431 1.31380 D150 -2.56302 -0.00001 -0.00322 -0.00132 -0.00454 -2.56757 D151 0.63368 0.00002 -0.00212 -0.00098 -0.00309 0.63058 D152 -0.37846 -0.00003 -0.00359 -0.00161 -0.00520 -0.38366 D153 2.81824 0.00000 -0.00249 -0.00127 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0.00000 -0.00001 -0.00003 -0.00004 -3.13983 D172 -3.14147 0.00002 0.00034 -0.00001 0.00033 -3.14114 D173 0.00314 0.00001 0.00025 -0.00009 0.00016 0.00330 D174 -3.04077 0.00002 0.00215 0.00044 0.00260 -3.03817 D175 0.10390 0.00001 0.00227 0.00028 0.00256 0.10645 D176 0.00434 0.00002 -0.00008 0.00016 0.00008 0.00442 D177 -3.13418 0.00001 0.00004 0.00000 0.00004 -3.13414 D178 -0.00704 -0.00001 0.00004 -0.00043 -0.00039 -0.00743 D179 3.14144 -0.00001 0.00019 -0.00023 -0.00005 3.14140 D180 3.13153 0.00000 0.00013 -0.00035 -0.00022 3.13131 D181 -0.00318 0.00000 0.00028 -0.00016 0.00013 -0.00305 D182 0.00572 0.00000 -0.00004 0.00034 0.00029 0.00601 D183 3.14053 -0.00001 -0.00019 0.00014 -0.00005 3.14048 D184 -3.13915 0.00001 -0.00017 0.00051 0.00034 -3.13882 D185 -0.00435 0.00000 -0.00032 0.00032 0.00000 -0.00435 D186 -3.08200 -0.00001 0.00003 0.00005 0.00007 -3.08193 D187 0.05395 -0.00001 0.00011 -0.00008 0.00003 0.05398 D188 0.01636 0.00000 -0.00036 0.00013 -0.00023 0.01614 D189 -3.13086 0.00000 -0.00028 0.00001 -0.00027 -3.13114 D190 -0.05014 0.00001 0.00175 -0.00022 0.00153 -0.04860 D191 3.08320 0.00001 -0.00006 -0.00013 -0.00017 3.08303 D192 3.13276 0.00000 0.00215 -0.00029 0.00185 3.13461 D193 -0.01709 0.00000 0.00034 -0.00021 0.00014 -0.01695 D194 -0.00598 0.00000 0.00003 0.00005 0.00008 -0.00590 D195 3.13805 0.00000 0.00003 -0.00006 -0.00003 3.13802 D196 3.14132 0.00000 -0.00004 0.00017 0.00012 3.14144 D197 0.00216 0.00000 -0.00005 0.00007 0.00002 0.00218 D198 3.14068 -0.00001 -0.00189 0.00017 -0.00173 3.13895 D199 0.00403 0.00000 -0.00152 -0.00010 -0.00163 0.00240 D200 0.00749 0.00000 -0.00001 0.00010 0.00009 0.00758 D201 -3.12916 0.00000 0.00036 -0.00017 0.00019 -3.12897 D202 -0.00319 0.00000 0.00029 -0.00014 0.00015 -0.00304 D203 3.14060 0.00000 0.00003 0.00010 0.00013 3.14073 D204 3.13596 0.00000 0.00029 -0.00004 0.00025 3.13621 D205 -0.00344 0.00000 0.00003 0.00020 0.00023 -0.00321 D206 0.00266 0.00000 -0.00031 0.00007 -0.00024 0.00242 D207 -3.14109 0.00000 -0.00006 -0.00016 -0.00022 -3.14131 D208 3.13898 0.00000 -0.00071 0.00037 -0.00034 3.13863 D209 -0.00478 0.00000 -0.00045 0.00013 -0.00033 -0.00510 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.044885 0.001800 NO RMS Displacement 0.008225 0.001200 NO Predicted change in Energy=-3.435504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140753 0.118452 -0.189595 2 6 0 2.494361 -0.264177 -0.148891 3 6 0 3.546167 0.650228 -0.139268 4 6 0 3.212466 2.045576 -0.170178 5 6 0 1.871017 2.458973 -0.220961 6 6 0 0.818091 1.549197 -0.242967 7 1 0 2.703186 -1.327173 -0.114021 8 1 0 1.682051 3.525018 -0.252783 9 8 0 4.138182 2.984126 -0.155072 10 1 0 5.036725 2.561104 -0.119886 11 8 0 0.229785 -0.803446 -0.172646 12 6 0 4.921976 0.273246 -0.092702 13 6 0 7.062740 0.296959 -0.032358 14 6 0 6.642326 -1.034418 -0.020401 15 6 0 8.422875 0.596223 0.000881 16 6 0 7.501829 -2.112921 0.023118 17 6 0 9.306547 -0.473181 0.045117 18 1 0 8.768619 1.623542 -0.007962 19 6 0 8.857960 -1.801503 0.056058 20 1 0 7.141460 -3.134769 0.030574 21 1 0 10.373486 -0.278649 0.071721 22 1 0 9.584363 -2.606322 0.090659 23 6 0 -0.518174 2.012466 -0.316713 24 6 0 -2.141293 3.485519 -0.350885 25 6 0 -2.685626 2.203259 -0.424160 26 6 0 -2.907355 4.629341 -0.335177 27 6 0 -4.065307 2.002844 -0.497755 28 6 0 -4.291307 4.434609 -0.391592 29 1 0 -2.465418 5.616753 -0.279153 30 6 0 -4.850892 3.157553 -0.468812 31 1 0 -4.946291 5.298485 -0.377230 32 1 0 -5.931531 3.060331 -0.522327 33 7 0 5.937797 1.102879 -0.078748 34 8 0 -0.777251 3.358541 -0.296669 35 8 0 5.268605 -1.041758 -0.059457 36 30 0 -1.725730 -0.615065 -0.053626 37 7 0 -1.652114 1.300513 -0.399903 38 6 0 -4.647448 0.631540 -0.712280 39 1 0 -4.476370 0.320905 -1.750567 40 1 0 -5.737687 0.662369 -0.566769 41 7 0 -4.050524 -0.428727 0.132831 42 6 0 -4.483557 -1.755833 -0.312218 43 1 0 -5.549279 -1.767891 -0.579041 44 1 0 -4.359474 -2.454479 0.522664 45 6 0 -4.282023 -0.215759 1.559997 46 1 0 -4.176010 0.857784 1.750875 47 1 0 -5.302695 -0.491744 1.862209 48 6 0 -3.649711 -2.269944 -1.466965 49 6 0 -4.174496 -3.078266 -2.463607 50 7 0 -2.345723 -1.955043 -1.441535 51 6 0 -3.324611 -3.578912 -3.443102 52 1 0 -5.233420 -3.312493 -2.470295 53 6 0 -1.522674 -2.436282 -2.381720 54 6 0 -1.973891 -3.257562 -3.401304 55 1 0 -3.715873 -4.211965 -4.232656 56 1 0 -0.482104 -2.142858 -2.289382 57 1 0 -1.280564 -3.628628 -4.146586 58 6 0 -3.274964 -0.955963 2.415368 59 6 0 -3.563757 -1.333597 3.719672 60 7 0 -2.068999 -1.190004 1.876480 61 6 0 -2.576994 -1.946585 4.480598 62 1 0 -4.548900 -1.143038 4.131613 63 6 0 -1.113695 -1.780717 2.608028 64 6 0 -1.326891 -2.174035 3.917360 65 1 0 -2.783433 -2.245621 5.502964 66 1 0 -0.162123 -1.924979 2.106729 67 1 0 -0.531087 -2.648728 4.478816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244330 0.0424291 0.0387025 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.9868335609 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002996 0.000256 -0.000316 Ang= 0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85938905 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875536D+02 **** Warning!!: The largest beta MO coefficient is 0.23875536D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 64 NMult 60 NNew 4 Iteration 12 Dimension 68 NMult 64 NNew 4 Iteration 13 Dimension 70 NMult 68 NNew 2 Iteration 14 Dimension 72 NMult 70 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.062 Y2= 0.062 X2-Y2-1=-1.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1=-4.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9122 -1.2333 0.0953 5.1864 0.3250 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1704 0.1226 -0.0097 0.0442 0.3133 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0609 0.1444 1.3634 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2482 0.6241 0.0366 -0.0357 0.0640 -0.0779 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -11.1207 -39.9568 7.1830 -14.6315 91.16 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -82.3292 125.9453 -91.8692 -16.0844 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3258 -0.1512 -0.0009 0.4780 0.3187 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4324 eV 865.56 nm f=0.0000 =2.000 159A ->160A 0.67601 159A ->161A 0.14934 159B ->160B -0.67601 159B ->161B -0.14934 159A <-160A 0.13273 159B <-160B -0.13273 Excited State 2: 3.000-A 2.5416 eV 487.82 nm f=0.0000 =2.000 153A ->160A -0.13543 156A ->160A -0.22467 158A ->160A 0.51786 158A ->161A 0.12152 158A ->165A -0.17738 159A ->170A 0.21416 153B ->160B 0.13543 156B ->160B 0.22467 158B ->160B -0.51786 158B ->161B -0.12152 158B ->165B 0.17738 159B ->170B -0.21416 Excited State 3: 1.000-A 2.5578 eV 484.73 nm f=0.3250 =0.000 159A ->160A 0.68446 159A ->161A 0.12480 159B ->160B 0.68446 159B ->161B 0.12480 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76539197 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-05 Max=3.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.36D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.53D-06 Max=5.73D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.27D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.10D-07 Max=6.29D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.42D-07 Max=3.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.40D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.51D-08 Max=4.51D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=8.02D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.11D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.49D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.09D-09 Max=1.54D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.20D-09 Max=1.35D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.35D-10 Max=1.13D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.30D-10 Max=7.77D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.69D-10 Max=2.48D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.40D-10 Max=8.10D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=8.03D-11 Max=5.80D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=4.03D-11 Max=4.02D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.24D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.68D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=9.44D-12 Max=8.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185729 0.000644312 -0.000086629 2 6 0.000038690 -0.000307081 -0.000036269 3 6 0.000240608 -0.000159494 0.000017210 4 6 0.000214285 0.000249180 0.000091194 5 6 0.000206550 0.000341528 -0.000040492 6 6 -0.000186355 -0.000528797 -0.000033254 7 1 -0.000027147 0.000060362 0.000006100 8 1 -0.000138362 -0.000078886 -0.000009191 9 8 -0.009362417 0.004089401 -0.000091393 10 1 0.008970989 -0.004323785 -0.000051782 11 8 0.000002997 -0.000153804 0.000166930 12 6 0.000086186 0.000334787 -0.000102215 13 6 0.000286061 -0.000238797 0.000049891 14 6 0.000025605 0.000142402 -0.000042994 15 6 -0.000061438 0.000030753 0.000002942 16 6 -0.000008408 0.000023827 -0.000008072 17 6 0.000016166 0.000001276 -0.000004501 18 1 -0.000004977 0.000004561 -0.000000030 19 6 -0.000012876 0.000008273 -0.000000265 20 1 -0.000005233 -0.000000897 0.000000132 21 1 0.000003609 -0.000008485 -0.000001098 22 1 0.000005057 0.000011130 0.000000383 23 6 -0.000096937 0.000391947 0.000090378 24 6 -0.000236600 -0.000091645 0.000022215 25 6 -0.000112657 -0.000041166 0.000182979 26 6 0.000065895 -0.000012183 -0.000012771 27 6 0.000039455 -0.000017626 -0.000051206 28 6 0.000017383 0.000020836 -0.000000418 29 1 0.000018136 -0.000006382 0.000004083 30 6 0.000015072 -0.000053615 0.000000011 31 1 -0.000019504 -0.000023036 -0.000000424 32 1 -0.000008676 0.000024278 -0.000000897 33 7 -0.000101993 -0.000029100 0.000146516 34 8 0.000312708 -0.000023852 0.000035764 35 8 -0.000190132 -0.000201639 0.000028686 36 30 -0.000049445 0.000095883 0.000068019 37 7 0.000328508 -0.000137077 -0.000336394 38 6 -0.000049272 0.000044422 0.000001345 39 1 -0.000015136 -0.000015585 0.000009395 40 1 -0.000018099 -0.000001625 0.000005604 41 7 0.000115855 0.000098565 -0.000082579 42 6 -0.000057043 -0.000162090 -0.000069741 43 1 0.000006786 0.000026454 0.000022215 44 1 0.000010245 0.000014110 0.000006335 45 6 -0.000034987 -0.000003346 0.000134340 46 1 0.000006412 -0.000004817 -0.000016457 47 1 0.000000906 0.000003062 -0.000033934 48 6 0.000003301 0.000018951 0.000021919 49 6 -0.000009461 0.000000854 0.000016921 50 7 -0.000020181 -0.000011612 -0.000096368 51 6 0.000001774 -0.000004896 0.000003606 52 1 0.000000507 0.000004013 -0.000010121 53 6 -0.000010223 -0.000010549 0.000019869 54 6 0.000013180 0.000007718 -0.000005614 55 1 -0.000002645 0.000002966 -0.000001405 56 1 -0.000001057 0.000006763 -0.000013720 57 1 0.000000235 -0.000008704 0.000005017 58 6 0.000014088 -0.000042323 -0.000012364 59 6 -0.000014787 0.000000244 -0.000011823 60 7 -0.000057653 0.000007650 0.000106355 61 6 0.000012520 -0.000001014 0.000000338 62 1 0.000005004 -0.000005697 0.000006646 63 6 0.000003191 0.000013424 -0.000024283 64 6 0.000006292 -0.000013442 0.000003002 65 1 -0.000001025 -0.000003825 0.000000498 66 1 0.000005610 0.000000473 0.000008855 67 1 0.000000591 0.000002470 0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362417 RMS 0.001012517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009955348 RMS 0.000491751 Search for a local minimum. Step number 8 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.88D-05 DEPred=-3.44D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 4.2426D-01 2.0414D-01 Trust test= 1.13D+00 RLast= 6.80D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00656 0.01036 0.01151 0.01325 0.01445 Eigenvalues --- 0.01585 0.01612 0.01652 0.01778 0.01841 Eigenvalues --- 0.01870 0.01907 0.01967 0.02033 0.02044 Eigenvalues --- 0.02090 0.02101 0.02115 0.02117 0.02125 Eigenvalues --- 0.02136 0.02141 0.02147 0.02151 0.02161 Eigenvalues --- 0.02162 0.02170 0.02173 0.02175 0.02187 Eigenvalues --- 0.02218 0.02224 0.02228 0.02229 0.02231 Eigenvalues --- 0.02238 0.02239 0.02241 0.02246 0.02250 Eigenvalues --- 0.02254 0.02257 0.02261 0.02264 0.02280 Eigenvalues --- 0.02285 0.02344 0.02348 0.02392 0.02395 Eigenvalues --- 0.02530 0.02546 0.02688 0.02909 0.03065 Eigenvalues --- 0.03240 0.04194 0.04714 0.04990 0.05068 Eigenvalues --- 0.06537 0.06605 0.07085 0.07827 0.08855 Eigenvalues --- 0.09851 0.09948 0.10165 0.10272 0.11424 Eigenvalues --- 0.12781 0.13022 0.13615 0.14815 0.15083 Eigenvalues --- 0.15296 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16106 0.16903 0.17419 0.18003 Eigenvalues --- 0.20258 0.20690 0.21640 0.21997 0.22000 Eigenvalues --- 0.22005 0.22046 0.22181 0.22199 0.22533 Eigenvalues --- 0.22610 0.22660 0.23264 0.23534 0.24040 Eigenvalues --- 0.24202 0.24227 0.24546 0.24559 0.24602 Eigenvalues --- 0.24957 0.24988 0.24997 0.25125 0.25253 Eigenvalues --- 0.26529 0.29566 0.29984 0.30539 0.32479 Eigenvalues --- 0.32991 0.33606 0.33684 0.33805 0.34087 Eigenvalues --- 0.34190 0.34203 0.34559 0.35173 0.35279 Eigenvalues --- 0.35322 0.35344 0.35392 0.35393 0.35423 Eigenvalues --- 0.35428 0.35431 0.35447 0.35484 0.35523 Eigenvalues --- 0.35576 0.35578 0.35580 0.35601 0.35609 Eigenvalues --- 0.35634 0.35741 0.37043 0.37957 0.39252 Eigenvalues --- 0.39683 0.40501 0.41139 0.41977 0.43106 Eigenvalues --- 0.43284 0.43368 0.43550 0.44003 0.44055 Eigenvalues --- 0.44161 0.44264 0.44655 0.45128 0.45877 Eigenvalues --- 0.46637 0.46932 0.47191 0.47493 0.47523 Eigenvalues --- 0.47782 0.48072 0.48093 0.48347 0.48394 Eigenvalues --- 0.49002 0.49055 0.50228 0.51576 0.51636 Eigenvalues --- 0.51875 0.53764 0.55397 0.55875 0.56210 Eigenvalues --- 0.61448 0.63393 0.66593 0.924261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.84813693D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72345 0.91001 -0.52648 -0.19307 0.08609 Iteration 1 RMS(Cart)= 0.00386713 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65929 0.00014 -0.00022 0.00065 0.00043 2.65972 R2 2.77345 -0.00032 0.00055 -0.00096 -0.00042 2.77304 R3 2.44940 0.00008 -0.00035 0.00028 -0.00008 2.44932 R4 2.63380 0.00013 -0.00085 0.00094 0.00009 2.63389 R5 2.04823 -0.00006 0.00037 -0.00049 -0.00012 2.04811 R6 2.71181 0.00022 0.00005 -0.00008 -0.00003 2.71178 R7 2.69717 0.00002 0.00069 -0.00047 0.00022 2.69739 R8 2.65435 0.00006 -0.00009 0.00021 0.00012 2.65447 R9 2.49133 -0.00045 0.00049 -0.00065 -0.00015 2.49117 R10 2.62993 0.00012 -0.00092 0.00099 0.00007 2.63000 R11 2.04682 -0.00005 0.00028 -0.00037 -0.00009 2.04673 R12 2.67625 -0.00010 0.00032 -0.00019 0.00013 2.67639 R13 1.87794 0.00996 0.00000 0.00000 0.00000 1.87794 R14 3.71930 -0.00005 0.00115 0.00088 0.00202 3.72132 R15 2.47863 -0.00003 0.00012 -0.00031 -0.00019 2.47844 R16 2.57065 0.00011 -0.00016 0.00016 0.00000 2.57065 R17 2.63849 -0.00008 0.00019 -0.00028 -0.00009 2.63840 R18 2.63251 -0.00006 0.00025 -0.00030 -0.00005 2.63246 R19 2.61654 0.00018 -0.00049 0.00075 0.00027 2.61681 R20 2.60742 -0.00002 -0.00002 0.00004 0.00001 2.60743 R21 2.59704 0.00009 -0.00013 0.00024 0.00011 2.59715 R22 2.62288 0.00000 -0.00010 0.00008 -0.00002 2.62286 R23 2.04842 0.00000 0.00003 -0.00002 0.00000 2.04842 R24 2.63015 0.00001 0.00015 -0.00016 -0.00001 2.63014 R25 2.04763 0.00000 -0.00004 0.00004 0.00000 2.04763 R26 2.64952 -0.00001 0.00006 -0.00005 0.00001 2.64953 R27 2.05008 0.00000 0.00001 -0.00001 0.00000 2.05008 R28 2.04980 0.00000 0.00000 -0.00001 0.00000 2.04980 R29 2.59068 -0.00015 0.00000 -0.00013 -0.00013 2.59055 R30 2.53506 -0.00001 -0.00005 -0.00029 -0.00032 2.53475 R31 2.63606 0.00000 0.00011 -0.00013 -0.00002 2.63603 R32 2.60167 -0.00007 0.00012 -0.00007 0.00004 2.60171 R33 2.59084 0.00018 -0.00022 0.00040 0.00017 2.59101 R34 2.63825 -0.00001 0.00017 -0.00012 0.00004 2.63829 R35 2.59360 0.00002 -0.00036 0.00052 0.00018 2.59378 R36 2.64320 0.00000 0.00022 -0.00022 0.00000 2.64320 R37 2.04704 0.00000 -0.00004 0.00004 0.00000 2.04704 R38 2.63976 -0.00002 -0.00010 0.00008 -0.00002 2.63974 R39 2.84426 -0.00003 0.00007 -0.00014 -0.00008 2.84418 R40 2.63884 0.00001 0.00014 -0.00009 0.00005 2.63889 R41 2.04884 -0.00001 0.00001 -0.00001 0.00000 2.04884 R42 2.05285 0.00001 0.00002 -0.00002 0.00000 2.05286 R43 3.68122 -0.00001 0.00030 -0.00015 0.00017 3.68139 R44 3.82931 0.00009 -0.00032 0.00076 0.00045 3.82975 R45 3.86064 0.00008 -0.00026 0.00099 0.00074 3.86138 R46 2.07337 -0.00001 -0.00001 -0.00001 -0.00001 2.07335 R47 2.07934 0.00002 -0.00008 0.00004 -0.00004 2.07930 R48 2.79954 0.00000 0.00004 0.00031 0.00034 2.79988 R49 2.76882 0.00008 -0.00018 0.00057 0.00039 2.76921 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-3.06609 D136 1.16097 0.00000 -0.00076 0.00001 -0.00075 1.16022 D137 -1.05866 0.00002 -0.00072 0.00080 0.00009 -1.05857 D138 -0.71872 0.00000 0.00045 0.00045 0.00090 -0.71782 D139 -2.76474 0.00001 0.00034 0.00069 0.00104 -2.76371 D140 1.45026 0.00002 0.00029 0.00074 0.00105 1.45131 D141 1.50516 -0.00001 0.00049 -0.00030 0.00019 1.50535 D142 -0.54086 -0.00001 0.00038 -0.00006 0.00032 -0.54054 D143 -2.60904 0.00000 0.00033 -0.00001 0.00033 -2.60871 D144 -0.68928 0.00000 0.00037 0.00030 0.00067 -0.68861 D145 1.35213 -0.00002 0.00026 0.00032 0.00059 1.35272 D146 -2.76458 -0.00001 0.00018 0.00040 0.00058 -2.76400 D147 -2.89409 0.00001 0.00041 0.00095 0.00137 -2.89272 D148 -0.85268 0.00000 0.00030 0.00098 0.00128 -0.85139 D149 1.31380 0.00000 0.00022 0.00105 0.00128 1.31507 D150 -2.56757 -0.00001 -0.00037 -0.00081 -0.00118 -2.56875 D151 0.63058 0.00000 -0.00020 -0.00060 -0.00079 0.62979 D152 -0.38366 -0.00002 -0.00038 -0.00094 -0.00131 -0.38497 D153 2.81449 -0.00001 -0.00021 -0.00072 -0.00093 2.81356 D154 1.64098 0.00001 -0.00041 -0.00069 -0.00110 1.63988 D155 -1.44406 0.00002 -0.00024 -0.00048 -0.00071 -1.44477 D156 -2.70203 0.00001 -0.00046 -0.00024 -0.00070 -2.70273 D157 0.48143 0.00001 -0.00034 -0.00019 -0.00053 0.48090 D158 1.51740 0.00001 -0.00045 -0.00026 -0.00070 1.51670 D159 -1.58232 0.00001 -0.00032 -0.00020 -0.00053 -1.58285 D160 -0.51210 -0.00001 -0.00049 -0.00047 -0.00096 -0.51306 D161 2.67136 -0.00001 -0.00037 -0.00042 -0.00079 2.67057 D162 -3.07051 0.00002 0.00000 0.00056 0.00056 -3.06996 D163 0.06956 0.00002 -0.00008 0.00061 0.00053 0.07008 D164 0.01172 0.00001 -0.00017 0.00032 0.00015 0.01187 D165 -3.13140 0.00001 -0.00025 0.00037 0.00012 -3.13127 D166 -0.16400 -0.00001 -0.00031 -0.00055 -0.00086 -0.16486 D167 3.07241 -0.00002 0.00003 -0.00056 -0.00053 3.07188 D168 3.03336 0.00000 -0.00015 -0.00033 -0.00047 3.03289 D169 -0.01342 -0.00001 0.00020 -0.00034 -0.00014 -0.01356 D170 -0.00108 0.00000 0.00000 -0.00002 -0.00002 -0.00110 D171 -3.13983 0.00000 0.00000 -0.00002 -0.00002 -3.13985 D172 -3.14114 0.00000 0.00008 -0.00008 0.00001 -3.14113 D173 0.00330 0.00000 0.00009 -0.00007 0.00001 0.00331 D174 -3.03817 0.00000 0.00036 0.00013 0.00049 -3.03768 D175 0.10645 -0.00001 0.00043 -0.00002 0.00041 0.10686 D176 0.00442 0.00001 -0.00006 0.00005 -0.00001 0.00441 D177 -3.13414 0.00000 0.00001 -0.00009 -0.00008 -3.13423 D178 -0.00743 0.00000 0.00013 -0.00025 -0.00012 -0.00755 D179 3.14140 0.00000 0.00011 -0.00020 -0.00009 3.14131 D180 3.13131 0.00000 0.00013 -0.00025 -0.00012 3.13119 D181 -0.00305 0.00000 0.00011 -0.00020 -0.00009 -0.00314 D182 0.00601 0.00000 -0.00010 0.00024 0.00013 0.00615 D183 3.14048 0.00000 -0.00009 0.00019 0.00010 3.14058 D184 -3.13882 0.00001 -0.00018 0.00040 0.00022 -3.13860 D185 -0.00435 0.00001 -0.00016 0.00035 0.00019 -0.00417 D186 -3.08193 0.00000 0.00000 0.00015 0.00015 -3.08179 D187 0.05398 0.00000 0.00006 0.00006 0.00011 0.05409 D188 0.01614 0.00000 -0.00012 0.00009 -0.00003 0.01610 D189 -3.13114 0.00000 -0.00007 0.00000 -0.00007 -3.13121 D190 -0.04860 -0.00001 0.00045 -0.00067 -0.00022 -0.04883 D191 3.08303 0.00000 0.00001 -0.00016 -0.00014 3.08289 D192 3.13461 -0.00001 0.00057 -0.00061 -0.00005 3.13456 D193 -0.01695 0.00000 0.00014 -0.00010 0.00004 -0.01691 D194 -0.00590 0.00000 0.00000 0.00001 0.00001 -0.00589 D195 3.13802 0.00000 0.00003 -0.00002 0.00001 3.13803 D196 3.14144 0.00000 -0.00006 0.00010 0.00005 3.14148 D197 0.00218 0.00000 -0.00003 0.00007 0.00004 0.00222 D198 3.13895 0.00001 -0.00047 0.00053 0.00005 3.13900 D199 0.00240 0.00001 -0.00030 0.00036 0.00005 0.00244 D200 0.00758 0.00000 -0.00003 0.00001 -0.00002 0.00756 D201 -3.12897 0.00000 0.00014 -0.00016 -0.00002 -3.12899 D202 -0.00304 0.00000 0.00011 -0.00010 0.00001 -0.00303 D203 3.14073 0.00000 -0.00002 0.00002 0.00000 3.14073 D204 3.13621 0.00000 0.00008 -0.00007 0.00001 3.13622 D205 -0.00321 0.00000 -0.00005 0.00005 0.00000 -0.00320 D206 0.00242 0.00000 -0.00009 0.00009 0.00000 0.00242 D207 -3.14131 0.00000 0.00003 -0.00003 0.00000 -3.14131 D208 3.13863 0.00000 -0.00027 0.00028 0.00000 3.13863 D209 -0.00510 0.00000 -0.00015 0.00015 0.00001 -0.00510 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.032750 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-7.649699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140162 0.120104 -0.192460 2 6 0 2.493934 -0.262887 -0.152790 3 6 0 3.545661 0.651698 -0.144710 4 6 0 3.211993 2.046998 -0.177388 5 6 0 1.870524 2.460694 -0.226966 6 6 0 0.817746 1.550640 -0.246851 7 1 0 2.703000 -1.325710 -0.116136 8 1 0 1.680677 3.526480 -0.260496 9 8 0 4.137916 2.985297 -0.167281 10 1 0 5.036441 2.561725 -0.138939 11 8 0 0.229280 -0.801768 -0.172912 12 6 0 4.921438 0.274388 -0.096325 13 6 0 7.062010 0.296889 -0.028750 14 6 0 6.640788 -1.034213 -0.020885 15 6 0 8.422137 0.595487 0.009324 16 6 0 7.499648 -2.113221 0.023048 17 6 0 9.305147 -0.474435 0.053981 18 1 0 8.768359 1.622669 0.003685 19 6 0 8.855816 -1.802541 0.060759 20 1 0 7.138747 -3.134901 0.027391 21 1 0 10.372109 -0.280562 0.084262 22 1 0 9.581739 -2.607768 0.095939 23 6 0 -0.518643 2.013913 -0.319649 24 6 0 -2.142600 3.485685 -0.350681 25 6 0 -2.686204 2.203197 -0.425132 26 6 0 -2.909579 4.628888 -0.332768 27 6 0 -4.065815 2.001660 -0.497400 28 6 0 -4.293428 4.433101 -0.388042 29 1 0 -2.468391 5.616586 -0.275900 30 6 0 -4.852231 3.155729 -0.466172 31 1 0 -4.949147 5.296389 -0.371961 32 1 0 -5.932878 3.057967 -0.518584 33 7 0 5.937470 1.103500 -0.077070 34 8 0 -0.778314 3.359775 -0.297801 35 8 0 5.267118 -1.040882 -0.063722 36 30 0 -1.727365 -0.613829 -0.054065 37 7 0 -1.651859 1.301198 -0.403481 38 6 0 -4.646977 0.630007 -0.712034 39 1 0 -4.475720 0.319236 -1.750244 40 1 0 -5.737185 0.659953 -0.566282 41 7 0 -4.049149 -0.429840 0.133281 42 6 0 -4.482282 -1.757370 -0.311085 43 1 0 -5.547943 -1.769171 -0.578008 44 1 0 -4.358487 -2.455363 0.524377 45 6 0 -4.280919 -0.216593 1.560539 46 1 0 -4.176375 0.857171 1.750911 47 1 0 -5.301256 -0.493869 1.862556 48 6 0 -3.648305 -2.272574 -1.465220 49 6 0 -4.172912 -3.082648 -2.460522 50 7 0 -2.344391 -1.957233 -1.440327 51 6 0 -3.322820 -3.584742 -3.439113 52 1 0 -5.231773 -3.317160 -2.466943 53 6 0 -1.521199 -2.439844 -2.379630 54 6 0 -1.972177 -3.263046 -3.397778 55 1 0 -3.713885 -4.219200 -4.227637 56 1 0 -0.480761 -2.145829 -2.287757 57 1 0 -1.278729 -3.635292 -4.142360 58 6 0 -3.272883 -0.955151 2.416225 59 6 0 -3.560993 -1.331855 3.720939 60 7 0 -2.066802 -1.188416 1.877238 61 6 0 -2.573351 -1.943135 4.482140 62 1 0 -4.546185 -1.141938 4.133056 63 6 0 -1.110710 -1.777454 2.609022 64 6 0 -1.323177 -2.169803 3.918784 65 1 0 -2.779184 -2.241460 5.504838 66 1 0 -0.159172 -1.921140 2.107511 67 1 0 -0.526738 -2.643161 4.480468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244014 0.0424423 0.0387088 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5729.1065904150 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000381 -0.000045 -0.000083 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85937432 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875478D+02 **** Warning!!: The largest beta MO coefficient is 0.23875478D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 56 NMult 54 NNew 2 Iteration 11 Dimension 58 NMult 56 NNew 2 Iteration 12 Dimension 60 NMult 58 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1= 4.88D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.062 Y2= 0.062 X2-Y2-1=-5.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 4.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9107 -1.2328 0.0963 5.1799 0.3245 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1703 0.1226 -0.0097 0.0441 0.3128 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0622 0.1472 1.3638 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2450 0.6240 0.0365 -0.0362 0.0629 -0.0783 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -9.8070 -41.0127 6.8348 -14.6617 91.16 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -84.0688 128.2949 -92.8983 -16.2240 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3253 -0.1511 -0.0009 0.4773 0.3182 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4320 eV 865.83 nm f=0.0000 =2.000 159A ->160A 0.67560 159A ->161A 0.15094 159B ->160B -0.67560 159B ->161B -0.15094 159A <-160A 0.13266 159B <-160B -0.13266 Excited State 2: 3.000-A 2.5422 eV 487.71 nm f=0.0000 =2.000 153A ->160A -0.13534 156A ->160A -0.22458 158A ->160A 0.51716 158A ->161A 0.12269 158A ->165A -0.17748 159A ->170A 0.21461 153B ->160B 0.13534 156B ->160B 0.22458 158B ->160B -0.51716 158B ->161B -0.12269 158B ->165B 0.17748 159B ->170B -0.21461 Excited State 3: 1.000-A 2.5573 eV 484.82 nm f=0.3245 =0.000 159A ->160A 0.68418 159A ->161A 0.12626 159B ->160B 0.68418 159B ->161B 0.12626 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76539409 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.60D-04 Max=5.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=3.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.36D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.55D-06 Max=5.75D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.28D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.09D-07 Max=6.28D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.42D-07 Max=3.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.40D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.50D-08 Max=4.52D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=7.98D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.04D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.48D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.06D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.15D-09 Max=7.28D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.68D-10 Max=6.74D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.80D-10 Max=5.85D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.62D-10 Max=2.39D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.40D-10 Max=8.04D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=8.03D-11 Max=5.14D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.90D-11 Max=2.89D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.95D-11 Max=1.56D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.32D-11 Max=1.56D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=8.30D-12 Max=8.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035771 0.000381356 -0.000087075 2 6 -0.000038628 -0.000071117 -0.000026308 3 6 0.000235922 -0.000221153 0.000017745 4 6 0.000121761 0.000294738 -0.000073746 5 6 0.000164815 0.000118847 0.000017120 6 6 -0.000233939 -0.000326703 -0.000011069 7 1 -0.000059289 0.000022101 -0.000001790 8 1 -0.000042861 -0.000037484 -0.000008638 9 8 -0.009181084 0.004083284 -0.000320703 10 1 0.008966092 -0.004256375 0.000451582 11 8 -0.000076107 -0.000116147 0.000158403 12 6 -0.000080596 0.000328552 0.000127769 13 6 0.000169790 -0.000164224 -0.000046906 14 6 0.000037616 0.000065724 0.000052491 15 6 -0.000058414 0.000030722 -0.000009204 16 6 -0.000018050 0.000023469 0.000005739 17 6 0.000012910 -0.000020161 0.000004088 18 1 -0.000006525 0.000003079 -0.000001642 19 6 0.000007498 0.000011883 -0.000001627 20 1 -0.000001742 -0.000001813 -0.000002133 21 1 0.000001756 -0.000004575 -0.000000904 22 1 0.000001819 0.000005909 -0.000002259 23 6 0.000148014 0.000216740 0.000065240 24 6 -0.000292623 0.000015475 0.000016898 25 6 0.000006708 -0.000062394 0.000132683 26 6 0.000085324 -0.000028906 -0.000012340 27 6 0.000065943 0.000007783 -0.000031109 28 6 -0.000023506 0.000009925 -0.000002612 29 1 0.000015715 -0.000004102 0.000004365 30 6 0.000023503 -0.000004325 -0.000003114 31 1 -0.000009356 -0.000014292 0.000001300 32 1 -0.000005209 0.000008586 -0.000000260 33 7 -0.000044564 0.000008647 -0.000180266 34 8 0.000176087 -0.000074181 0.000022159 35 8 -0.000068242 -0.000170994 -0.000046226 36 30 0.000250236 0.000016042 0.000049795 37 7 -0.000003378 -0.000126447 -0.000241112 38 6 -0.000029352 0.000022573 0.000007239 39 1 -0.000015826 -0.000006987 0.000004794 40 1 -0.000015006 0.000000033 0.000000976 41 7 0.000071348 0.000064212 -0.000062484 42 6 -0.000024023 -0.000098661 -0.000044617 43 1 0.000003018 0.000013470 0.000015548 44 1 0.000008510 0.000009173 0.000004703 45 6 -0.000017331 -0.000000623 0.000090171 46 1 0.000008002 -0.000002313 -0.000007493 47 1 -0.000001357 0.000005546 -0.000018957 48 6 0.000009637 -0.000010898 -0.000002877 49 6 0.000004693 -0.000002906 0.000000259 50 7 -0.000122597 0.000026697 -0.000056307 51 6 -0.000008073 -0.000004789 0.000000348 52 1 -0.000000697 0.000003849 -0.000004006 53 6 0.000007821 0.000012986 0.000028473 54 6 0.000017237 0.000007646 -0.000003989 55 1 -0.000002632 0.000001687 -0.000000241 56 1 0.000001940 0.000003470 -0.000014343 57 1 0.000000352 -0.000006163 0.000004686 58 6 0.000007761 -0.000047334 0.000019683 59 6 0.000000882 -0.000013964 -0.000003450 60 7 -0.000159169 0.000079365 0.000061757 61 6 -0.000001921 0.000000720 0.000002369 62 1 0.000001861 -0.000003189 0.000001717 63 6 0.000023182 0.000011183 -0.000044774 64 6 0.000013212 -0.000013761 -0.000005861 65 1 -0.000001997 -0.000002182 0.000000014 66 1 0.000008203 0.000000323 0.000008467 67 1 0.000000693 0.000003369 0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.009181084 RMS 0.001000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009930928 RMS 0.000489002 Search for a local minimum. Step number 9 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.12D-06 DEPred=-7.65D-06 R= 2.77D-01 Trust test= 2.77D-01 RLast= 2.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00497 0.01035 0.01151 0.01278 0.01473 Eigenvalues --- 0.01576 0.01611 0.01652 0.01776 0.01843 Eigenvalues --- 0.01873 0.01908 0.01968 0.02043 0.02053 Eigenvalues --- 0.02099 0.02112 0.02117 0.02118 0.02125 Eigenvalues --- 0.02137 0.02141 0.02151 0.02156 0.02161 Eigenvalues --- 0.02164 0.02171 0.02173 0.02181 0.02190 Eigenvalues --- 0.02218 0.02224 0.02228 0.02230 0.02238 Eigenvalues --- 0.02239 0.02240 0.02241 0.02246 0.02251 Eigenvalues --- 0.02255 0.02257 0.02261 0.02264 0.02280 Eigenvalues --- 0.02286 0.02344 0.02348 0.02392 0.02395 Eigenvalues --- 0.02531 0.02573 0.02877 0.02985 0.03232 Eigenvalues --- 0.03987 0.04712 0.04971 0.05065 0.06528 Eigenvalues --- 0.06600 0.06897 0.07085 0.07827 0.08855 Eigenvalues --- 0.09847 0.09946 0.10174 0.10271 0.11427 Eigenvalues --- 0.12778 0.13024 0.13513 0.14638 0.14837 Eigenvalues --- 0.15304 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16133 0.16888 0.17370 0.18022 Eigenvalues --- 0.20172 0.20567 0.21556 0.21998 0.22000 Eigenvalues --- 0.22006 0.22045 0.22193 0.22251 0.22559 Eigenvalues --- 0.22616 0.22664 0.23267 0.23537 0.24038 Eigenvalues --- 0.24132 0.24219 0.24546 0.24561 0.24607 Eigenvalues --- 0.24964 0.24985 0.24997 0.25010 0.25165 Eigenvalues --- 0.26540 0.29566 0.29995 0.30524 0.32313 Eigenvalues --- 0.32990 0.33606 0.33683 0.33805 0.34087 Eigenvalues --- 0.34190 0.34203 0.34506 0.35133 0.35278 Eigenvalues --- 0.35322 0.35345 0.35392 0.35393 0.35423 Eigenvalues --- 0.35428 0.35431 0.35447 0.35485 0.35523 Eigenvalues --- 0.35568 0.35578 0.35580 0.35587 0.35601 Eigenvalues --- 0.35619 0.35738 0.37133 0.38238 0.39259 Eigenvalues --- 0.39849 0.40505 0.41083 0.42095 0.43120 Eigenvalues --- 0.43283 0.43369 0.43549 0.43930 0.44003 Eigenvalues --- 0.44157 0.44215 0.44624 0.45125 0.45883 Eigenvalues --- 0.46630 0.46931 0.47198 0.47492 0.47523 Eigenvalues --- 0.47825 0.48072 0.48093 0.48319 0.48393 Eigenvalues --- 0.48822 0.49092 0.50822 0.51574 0.51785 Eigenvalues --- 0.51859 0.53773 0.55460 0.55876 0.56211 Eigenvalues --- 0.61482 0.62889 0.66580 0.906831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.22443164D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66010 0.51893 -0.40747 0.18783 0.04061 Iteration 1 RMS(Cart)= 0.00262415 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65972 0.00001 0.00032 -0.00021 0.00012 2.65984 R2 2.77304 -0.00023 -0.00014 -0.00058 -0.00071 2.77232 R3 2.44932 0.00008 0.00020 -0.00003 0.00017 2.44949 R4 2.63389 0.00010 0.00010 0.00003 0.00014 2.63403 R5 2.04811 -0.00003 -0.00012 0.00002 -0.00010 2.04801 R6 2.71178 0.00016 0.00002 0.00022 0.00024 2.71203 R7 2.69739 -0.00008 0.00003 -0.00022 -0.00019 2.69720 R8 2.65447 0.00000 0.00013 -0.00013 -0.00001 2.65447 R9 2.49117 -0.00027 -0.00005 -0.00033 -0.00038 2.49079 R10 2.63000 0.00013 0.00023 0.00004 0.00027 2.63027 R11 2.04673 -0.00003 -0.00009 0.00001 -0.00009 2.04664 R12 2.67639 -0.00013 0.00025 -0.00049 -0.00023 2.67615 R13 1.87794 0.00993 0.00000 0.00000 0.00000 1.87794 R14 3.72132 -0.00009 -0.00077 0.00021 -0.00055 3.72077 R15 2.47844 -0.00001 -0.00012 0.00001 -0.00011 2.47833 R16 2.57065 0.00014 0.00001 0.00023 0.00024 2.57089 R17 2.63840 -0.00005 -0.00006 -0.00004 -0.00010 2.63830 R18 2.63246 -0.00005 -0.00005 -0.00004 -0.00009 2.63237 R19 2.61681 0.00012 0.00023 0.00002 0.00025 2.61706 R20 2.60743 -0.00002 0.00006 -0.00010 -0.00004 2.60739 R21 2.59715 0.00005 0.00006 0.00003 0.00009 2.59724 R22 2.62286 0.00001 0.00003 -0.00003 0.00000 2.62287 R23 2.04842 0.00000 -0.00001 0.00002 0.00000 2.04842 R24 2.63014 0.00001 -0.00006 0.00010 0.00003 2.63017 R25 2.04763 0.00000 0.00001 0.00000 0.00000 2.04763 R26 2.64953 -0.00002 0.00000 0.00000 -0.00001 2.64953 R27 2.05008 0.00000 -0.00001 0.00001 0.00000 2.05008 R28 2.04980 0.00000 0.00001 -0.00002 -0.00001 2.04979 R29 2.59055 -0.00010 -0.00002 -0.00025 -0.00027 2.59027 R30 2.53475 0.00007 -0.00010 0.00012 0.00001 2.53476 R31 2.63603 -0.00001 -0.00003 0.00003 0.00000 2.63603 R32 2.60171 -0.00008 0.00008 -0.00022 -0.00014 2.60158 R33 2.59101 0.00015 0.00008 0.00022 0.00031 2.59132 R34 2.63829 -0.00003 0.00000 0.00000 0.00000 2.63830 R35 2.59378 -0.00001 0.00027 -0.00023 0.00004 2.59381 R36 2.64320 0.00001 -0.00008 0.00009 0.00000 2.64321 R37 2.04704 0.00000 0.00000 0.00000 0.00000 2.04705 R38 2.63974 0.00000 0.00004 -0.00006 -0.00003 2.63971 R39 2.84418 -0.00001 -0.00004 0.00004 0.00001 2.84419 R40 2.63889 -0.00001 0.00000 0.00001 0.00001 2.63889 R41 2.04884 -0.00001 0.00001 -0.00003 -0.00002 2.04883 R42 2.05286 0.00000 -0.00001 0.00003 0.00002 2.05287 R43 3.68139 -0.00005 0.00028 -0.00036 -0.00009 3.68130 R44 3.82975 0.00005 0.00007 0.00044 0.00050 3.83025 R45 3.86138 0.00002 0.00005 0.00045 0.00050 3.86188 R46 2.07335 0.00000 0.00002 -0.00003 -0.00002 2.07334 R47 2.07930 0.00001 0.00001 0.00003 0.00005 2.07934 R48 2.79988 0.00000 -0.00011 0.00007 -0.00004 2.79984 R49 2.76921 0.00006 0.00003 0.00016 0.00019 2.76940 R50 2.76201 0.00009 -0.00001 0.00017 0.00016 2.76218 R51 2.07614 -0.00001 0.00001 -0.00003 -0.00002 2.07612 R52 2.07054 0.00000 0.00000 0.00000 -0.00001 2.07053 R53 2.86153 -0.00001 -0.00004 -0.00005 -0.00009 2.86144 R54 2.07021 0.00000 0.00001 -0.00002 -0.00001 2.07020 R55 2.07800 -0.00001 0.00002 -0.00004 -0.00002 2.07798 R56 2.86205 0.00001 -0.00006 0.00002 -0.00004 2.86201 R57 2.61989 0.00000 0.00001 -0.00001 0.00000 2.61988 R58 2.53551 -0.00001 -0.00002 0.00000 -0.00002 2.53549 R59 2.62692 0.00000 0.00000 0.00000 0.00000 2.62692 R60 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R61 2.53029 -0.00001 0.00002 -0.00002 0.00000 2.53029 R62 2.62491 0.00001 -0.00001 0.00002 0.00001 2.62492 R63 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R64 2.61689 0.00000 0.00000 -0.00001 -0.00001 2.61688 R65 2.05050 0.00000 0.00000 0.00001 0.00000 2.05051 R66 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R67 2.62338 0.00000 0.00001 0.00000 0.00000 2.62338 R68 2.53502 -0.00004 -0.00001 -0.00005 -0.00006 2.53495 R69 2.62429 0.00001 -0.00001 0.00003 0.00002 2.62431 R70 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R71 2.53293 0.00000 0.00002 -0.00001 0.00001 2.53294 R72 2.62644 0.00001 0.00000 0.00001 0.00001 2.62644 R73 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R74 2.61477 0.00000 0.00001 0.00000 0.00000 2.61477 R75 2.05066 0.00000 0.00000 0.00001 0.00001 2.05067 R76 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 2.06878 0.00006 0.00017 0.00009 0.00026 2.06903 A2 2.07373 -0.00011 -0.00024 -0.00030 -0.00055 2.07318 A3 2.14066 0.00005 0.00007 0.00022 0.00029 2.14096 A4 2.15005 0.00004 -0.00019 0.00011 -0.00008 2.14997 A5 2.04130 -0.00008 0.00025 -0.00041 -0.00015 2.04115 A6 2.09177 0.00003 -0.00006 0.00030 0.00024 2.09200 A7 2.05154 -0.00011 0.00000 -0.00018 -0.00019 2.05135 A8 2.15800 0.00002 -0.00005 0.00018 0.00013 2.15813 A9 2.07362 0.00009 0.00006 0.00000 0.00006 2.07368 A10 2.10507 -0.00001 0.00017 -0.00007 0.00010 2.10517 A11 2.12772 0.00006 -0.00022 0.00017 -0.00005 2.12766 A12 2.05039 -0.00005 0.00005 -0.00009 -0.00004 2.05034 A13 2.12979 0.00003 -0.00016 0.00006 -0.00011 2.12968 A14 2.04687 0.00004 0.00048 0.00013 0.00062 2.04749 A15 2.10647 -0.00006 -0.00032 -0.00019 -0.00051 2.10596 A16 2.06091 -0.00002 0.00000 0.00001 0.00002 2.06092 A17 2.12717 0.00005 0.00015 0.00008 0.00022 2.12739 A18 2.09511 -0.00004 -0.00015 -0.00009 -0.00024 2.09487 A19 1.90912 0.00004 -0.00005 0.00027 0.00022 1.90934 A20 2.25404 -0.00005 -0.00019 -0.00003 -0.00022 2.25382 A21 2.18961 0.00017 0.00016 0.00022 0.00038 2.18999 A22 2.09592 -0.00015 -0.00002 -0.00057 -0.00060 2.09532 A23 1.99766 -0.00003 -0.00014 0.00036 0.00022 1.99788 A24 2.09298 0.00004 -0.00004 0.00027 0.00023 2.09321 A25 1.88655 0.00000 0.00001 -0.00009 -0.00008 1.88647 A26 2.30365 -0.00004 0.00002 -0.00018 -0.00015 2.30350 A27 2.16270 -0.00002 0.00004 -0.00020 -0.00016 2.16254 A28 1.88178 0.00003 -0.00014 0.00038 0.00024 1.88203 A29 2.23870 -0.00001 0.00010 -0.00018 -0.00008 2.23862 A30 2.04520 -0.00001 0.00001 -0.00009 -0.00008 2.04512 A31 2.11161 0.00000 -0.00006 0.00007 0.00001 2.11162 A32 2.12638 0.00001 0.00005 0.00002 0.00007 2.12645 A33 2.01841 0.00000 0.00001 0.00001 0.00002 2.01843 A34 2.12958 0.00000 0.00003 -0.00005 -0.00003 2.12955 A35 2.13519 0.00000 -0.00003 0.00004 0.00001 2.13520 A36 2.12523 -0.00002 0.00003 -0.00010 -0.00008 2.12516 A37 2.08155 0.00001 0.00004 0.00004 0.00008 2.08163 A38 2.07640 0.00000 -0.00007 0.00007 0.00000 2.07640 A39 2.12185 0.00000 -0.00004 0.00011 0.00007 2.12191 A40 2.07975 0.00000 0.00003 -0.00002 0.00001 2.07977 A41 2.08158 -0.00001 0.00001 -0.00009 -0.00008 2.08151 A42 2.09331 0.00004 0.00020 -0.00006 0.00014 2.09345 A43 2.24797 -0.00007 -0.00012 -0.00038 -0.00050 2.24747 A44 1.94188 0.00003 -0.00007 0.00044 0.00036 1.94224 A45 2.14960 0.00007 0.00010 0.00010 0.00019 2.14979 A46 1.88115 0.00000 -0.00015 0.00034 0.00019 1.88134 A47 2.25244 -0.00007 0.00005 -0.00044 -0.00038 2.25205 A48 2.11832 -0.00004 -0.00011 -0.00001 -0.00011 2.11820 A49 1.88565 0.00000 0.00003 -0.00014 -0.00011 1.88554 A50 2.27920 0.00004 0.00008 0.00014 0.00023 2.27943 A51 2.02019 -0.00002 -0.00001 -0.00009 -0.00009 2.02010 A52 2.13046 -0.00001 0.00001 -0.00009 -0.00007 2.13039 A53 2.13253 0.00003 -0.00001 0.00017 0.00016 2.13269 A54 2.02183 0.00000 0.00002 -0.00005 -0.00004 2.02180 A55 2.11824 0.00001 0.00003 0.00023 0.00026 2.11851 A56 2.13973 -0.00002 -0.00006 -0.00014 -0.00021 2.13953 A57 2.12487 -0.00002 -0.00006 0.00003 -0.00004 2.12484 A58 2.07867 0.00003 0.00009 0.00006 0.00015 2.07882 A59 2.07964 0.00000 -0.00002 -0.00009 -0.00011 2.07952 A60 2.13140 0.00002 0.00007 0.00001 0.00008 2.13148 A61 2.07671 0.00000 0.00007 -0.00003 0.00004 2.07675 A62 2.07498 -0.00002 -0.00014 0.00001 -0.00013 2.07485 A63 1.83526 0.00001 0.00007 -0.00015 -0.00008 1.83518 A64 1.85253 -0.00003 0.00018 -0.00052 -0.00034 1.85220 A65 1.82352 -0.00002 0.00020 -0.00049 -0.00030 1.82323 A66 1.61529 -0.00002 0.00033 -0.00028 0.00004 1.61534 A67 1.77008 0.00003 0.00033 -0.00010 0.00023 1.77032 A68 1.76732 0.00003 0.00049 -0.00030 0.00019 1.76751 A69 2.14211 -0.00004 -0.00025 -0.00030 -0.00053 2.14158 A70 2.04024 0.00002 -0.00037 0.00056 0.00021 2.04045 A71 1.99275 -0.00001 -0.00002 0.00008 0.00009 1.99284 A72 1.86342 0.00000 0.00001 -0.00013 -0.00011 1.86331 A73 2.14583 0.00004 -0.00016 0.00032 0.00018 2.14601 A74 2.23906 -0.00004 0.00035 -0.00074 -0.00039 2.23867 A75 1.91008 0.00000 0.00001 0.00011 0.00011 1.91019 A76 1.91654 0.00002 -0.00017 0.00022 0.00005 1.91659 A77 1.99846 -0.00002 0.00006 -0.00023 -0.00016 1.99830 A78 1.86263 -0.00001 -0.00002 -0.00003 -0.00004 1.86259 A79 1.84863 0.00000 0.00012 -0.00010 0.00001 1.84865 A80 1.92163 0.00001 0.00001 0.00003 0.00004 1.92167 A81 1.93452 0.00000 -0.00001 0.00002 0.00001 1.93453 A82 1.97010 0.00000 -0.00006 -0.00018 -0.00024 1.96986 A83 1.96213 -0.00001 0.00003 -0.00032 -0.00029 1.96184 A84 1.94992 -0.00001 -0.00001 -0.00009 -0.00010 1.94982 A85 1.88861 0.00000 0.00006 -0.00020 -0.00014 1.88847 A86 1.95688 -0.00002 -0.00002 -0.00003 -0.00004 1.95684 A87 1.86294 0.00000 -0.00002 0.00008 0.00006 1.86300 A88 1.92344 0.00002 0.00000 0.00022 0.00021 1.92366 A89 1.87779 0.00001 -0.00002 0.00002 0.00001 1.87780 A90 1.87294 0.00000 0.00009 -0.00018 -0.00010 1.87284 A91 1.95903 -0.00003 0.00003 -0.00017 -0.00015 1.95888 A92 1.95522 0.00001 -0.00004 0.00001 -0.00002 1.95520 A93 1.86290 0.00001 0.00000 0.00006 0.00006 1.86297 A94 1.89259 0.00000 -0.00007 0.00007 0.00000 1.89259 A95 1.91712 0.00001 -0.00001 0.00021 0.00020 1.91732 A96 2.13836 0.00002 0.00006 -0.00005 0.00001 2.13836 A97 2.02764 -0.00002 -0.00006 0.00004 -0.00002 2.02762 A98 2.11575 0.00000 0.00001 0.00000 0.00000 2.11576 A99 2.07720 0.00000 0.00001 -0.00001 0.00000 2.07720 A100 2.09444 0.00000 0.00001 0.00001 0.00002 2.09446 A101 2.11155 0.00000 -0.00001 0.00000 -0.00002 2.11153 A102 2.05371 0.00005 0.00035 -0.00006 0.00028 2.05399 A103 2.13128 -0.00005 -0.00032 0.00005 -0.00026 2.13102 A104 2.09409 0.00000 -0.00002 0.00001 -0.00001 2.09408 A105 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A106 2.09717 0.00000 0.00000 -0.00002 -0.00001 2.09716 A107 2.10309 0.00000 0.00000 0.00001 0.00001 2.10311 A108 2.12918 0.00000 0.00001 0.00001 0.00002 2.12920 A109 2.01799 0.00001 0.00001 0.00004 0.00005 2.01804 A110 2.13600 -0.00001 -0.00002 -0.00005 -0.00007 2.13594 A111 2.06714 0.00000 0.00000 -0.00001 -0.00002 2.06712 A112 2.12038 0.00000 -0.00001 0.00001 0.00000 2.12038 A113 2.09565 0.00000 0.00001 0.00000 0.00001 2.09566 A114 2.12373 0.00004 0.00001 0.00011 0.00012 2.12386 A115 2.04451 -0.00004 -0.00003 -0.00010 -0.00013 2.04438 A116 2.11416 0.00000 0.00002 -0.00002 0.00000 2.11416 A117 2.07945 0.00000 -0.00001 0.00000 -0.00001 2.07944 A118 2.09218 0.00000 0.00002 0.00001 0.00003 2.09221 A119 2.11154 0.00000 -0.00001 -0.00001 -0.00002 2.11152 A120 2.07169 0.00006 0.00041 0.00002 0.00042 2.07211 A121 2.11894 -0.00008 -0.00040 -0.00005 -0.00044 2.11850 A122 2.09251 0.00002 -0.00002 0.00004 0.00002 2.09254 A123 2.08212 0.00000 0.00000 0.00001 0.00001 2.08213 A124 2.09758 0.00000 -0.00001 -0.00001 -0.00001 2.09757 A125 2.10349 0.00000 0.00001 0.00000 0.00000 2.10349 A126 2.13161 -0.00001 0.00000 0.00000 0.00000 2.13161 A127 2.01678 0.00001 0.00002 0.00004 0.00006 2.01683 A128 2.13479 -0.00001 -0.00002 -0.00004 -0.00006 2.13473 A129 2.06640 -0.00001 0.00000 -0.00003 -0.00003 2.06637 A130 2.12038 0.00000 -0.00001 0.00001 0.00000 2.12039 A131 2.09640 0.00000 0.00001 0.00001 0.00002 2.09643 D1 0.01537 0.00000 -0.00010 0.00013 0.00003 0.01539 D2 -3.13833 0.00003 0.00046 -0.00010 0.00036 -3.13797 D3 -3.12037 -0.00001 -0.00036 0.00031 -0.00005 -3.12042 D4 0.00912 0.00002 0.00020 0.00008 0.00028 0.00939 D5 -0.02406 -0.00002 -0.00006 0.00000 -0.00005 -0.02412 D6 3.11602 0.00000 0.00010 0.00005 0.00014 3.11616 D7 3.11143 -0.00001 0.00021 -0.00018 0.00003 3.11146 D8 -0.03167 0.00001 0.00036 -0.00014 0.00022 -0.03145 D9 3.03551 0.00004 -0.00024 0.00143 0.00119 3.03671 D10 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-0.00009 -0.00092 -0.00101 -0.04983 D191 3.08289 0.00000 -0.00003 -0.00020 -0.00023 3.08265 D192 3.13456 -0.00001 -0.00013 -0.00071 -0.00083 3.13373 D193 -0.01691 0.00000 -0.00006 0.00001 -0.00006 -0.01697 D194 -0.00589 0.00000 0.00002 0.00000 0.00002 -0.00587 D195 3.13803 0.00000 0.00000 0.00002 0.00002 3.13805 D196 3.14148 0.00000 0.00002 0.00003 0.00005 3.14154 D197 0.00222 0.00000 0.00000 0.00005 0.00005 0.00227 D198 3.13900 0.00002 0.00011 0.00069 0.00080 3.13980 D199 0.00244 0.00002 0.00007 0.00068 0.00075 0.00320 D200 0.00756 0.00000 0.00005 -0.00005 0.00000 0.00756 D201 -3.12899 0.00000 0.00001 -0.00005 -0.00005 -3.12904 D202 -0.00303 0.00000 -0.00004 -0.00003 -0.00007 -0.00310 D203 3.14073 0.00000 0.00000 -0.00007 -0.00007 3.14066 D204 3.13622 0.00000 -0.00002 -0.00005 -0.00007 3.13615 D205 -0.00320 0.00000 0.00002 -0.00009 -0.00007 -0.00327 D206 0.00242 0.00000 0.00000 0.00006 0.00006 0.00248 D207 -3.14131 0.00000 -0.00004 0.00010 0.00006 -3.14125 D208 3.13863 0.00000 0.00005 0.00006 0.00011 3.13875 D209 -0.00510 0.00000 0.00001 0.00010 0.00011 -0.00499 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020515 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-3.267513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140303 0.120941 -0.189739 2 6 0 2.494058 -0.262265 -0.149338 3 6 0 3.545917 0.652281 -0.141586 4 6 0 3.212086 2.047653 -0.175133 5 6 0 1.870646 2.461310 -0.225731 6 6 0 0.817863 1.551040 -0.245315 7 1 0 2.702767 -1.325086 -0.112156 8 1 0 1.680158 3.526916 -0.259838 9 8 0 4.137775 2.985884 -0.163777 10 1 0 5.036311 2.562626 -0.131386 11 8 0 0.229703 -0.801330 -0.169845 12 6 0 4.921639 0.275062 -0.093865 13 6 0 7.062343 0.296587 -0.030443 14 6 0 6.640366 -1.034191 -0.018653 15 6 0 8.422595 0.594770 0.004492 16 6 0 7.498829 -2.113446 0.026327 17 6 0 9.305215 -0.475433 0.050192 18 1 0 8.769184 1.621809 -0.004218 19 6 0 8.855216 -1.803284 0.060937 20 1 0 7.137472 -3.134950 0.033684 21 1 0 10.372330 -0.282041 0.078140 22 1 0 9.580846 -2.608739 0.096754 23 6 0 -0.518330 2.014404 -0.318717 24 6 0 -2.142530 3.485506 -0.350364 25 6 0 -2.685821 2.202931 -0.425602 26 6 0 -2.909478 4.628648 -0.332941 27 6 0 -4.065344 2.001311 -0.499345 28 6 0 -4.293260 4.432752 -0.389552 29 1 0 -2.468267 5.616302 -0.275455 30 6 0 -4.851830 3.155326 -0.468525 31 1 0 -4.949197 5.295872 -0.373870 32 1 0 -5.932435 3.057580 -0.521987 33 7 0 5.938022 1.103738 -0.078648 34 8 0 -0.778070 3.360100 -0.296561 35 8 0 5.266580 -1.040486 -0.059286 36 30 0 -1.726823 -0.613598 -0.053587 37 7 0 -1.651184 1.301243 -0.403735 38 6 0 -4.646560 0.629789 -0.714692 39 1 0 -4.474710 0.319131 -1.752828 40 1 0 -5.736884 0.659795 -0.569632 41 7 0 -4.049307 -0.430167 0.130858 42 6 0 -4.481754 -1.757758 -0.314323 43 1 0 -5.547115 -1.769573 -0.582393 44 1 0 -4.358773 -2.455791 0.521221 45 6 0 -4.283300 -0.217491 1.557927 46 1 0 -4.179436 0.856257 1.748721 47 1 0 -5.304023 -0.495245 1.858156 48 6 0 -3.646256 -2.272589 -1.467460 49 6 0 -4.169428 -3.082650 -2.463525 50 7 0 -2.342434 -1.957050 -1.440817 51 6 0 -3.317941 -3.584665 -3.440945 52 1 0 -5.228264 -3.317227 -2.471452 53 6 0 -1.517914 -2.439556 -2.379007 54 6 0 -1.967379 -3.262849 -3.397745 55 1 0 -3.707879 -4.219131 -4.230021 56 1 0 -0.477647 -2.145336 -2.285841 57 1 0 -1.272850 -3.635113 -4.141309 58 6 0 -3.276195 -0.955869 2.414826 59 6 0 -3.565989 -1.333468 3.718911 60 7 0 -2.069131 -1.187877 1.877582 61 6 0 -2.578980 -1.944283 4.481324 62 1 0 -4.551954 -1.144586 4.129644 63 6 0 -1.113638 -1.776450 2.610531 64 6 0 -1.327736 -2.169585 3.919791 65 1 0 -2.786142 -2.243308 5.503550 66 1 0 -0.161216 -1.919171 2.110416 67 1 0 -0.531740 -2.642484 4.482488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243936 0.0424427 0.0387093 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5729.0514699059 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000163 -0.000013 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85939058 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875485D+02 **** Warning!!: The largest beta MO coefficient is 0.23875485D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 56 NMult 54 NNew 2 Iteration 11 Dimension 58 NMult 56 NNew 2 Iteration 12 Dimension 60 NMult 58 NNew 2 Iteration 13 Dimension 62 NMult 60 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9098 -1.2326 0.0969 5.1760 0.3243 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1702 0.1226 -0.0098 0.0441 0.3127 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0611 0.1467 1.3635 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2451 0.6240 0.0366 -0.0359 0.0629 -0.0781 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -10.4059 -40.7683 7.5773 -14.5323 91.15 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -82.4577 127.8906 -93.4352 -16.0008 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3250 -0.1511 -0.0010 0.4771 0.3180 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4323 eV 865.65 nm f=0.0000 =2.000 159A ->160A 0.67562 159A ->161A 0.15088 159B ->160B -0.67562 159B ->161B -0.15088 159A <-160A 0.13265 159B <-160B -0.13265 Excited State 2: 3.000-A 2.5416 eV 487.82 nm f=0.0000 =2.000 153A ->160A -0.13546 156A ->160A -0.22450 158A ->160A 0.51718 158A ->161A 0.12264 158A ->165A -0.17741 159A ->170A 0.21460 153B ->160B 0.13546 156B ->160B 0.22450 158B ->160B -0.51718 158B ->161B -0.12264 158B ->165B 0.17741 159B ->170B -0.21460 Excited State 3: 1.000-A 2.5577 eV 484.75 nm f=0.3243 =0.000 159A ->160A 0.68420 159A ->161A 0.12621 159B ->160B 0.68420 159B ->161B 0.12621 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76539798 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.89D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=3.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.38D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.55D-06 Max=5.74D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.27D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.08D-07 Max=6.26D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.42D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.40D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.51D-08 Max=4.52D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=7.99D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.05D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.47D-09 Max=1.88D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.04D-09 Max=1.05D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.11D-09 Max=6.13D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.99D-10 Max=6.02D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.88D-10 Max=6.35D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.29D-10 Max=3.46D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.34D-10 Max=1.15D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.84D-11 Max=5.17D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.82D-11 Max=2.97D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.92D-11 Max=1.53D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.30D-11 Max=1.38D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=8.23D-12 Max=8.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024644 0.000105784 -0.000085338 2 6 0.000003177 0.000063544 -0.000022921 3 6 0.000078979 -0.000143331 0.000000062 4 6 0.000004615 0.000157418 0.000009656 5 6 0.000072742 -0.000028292 -0.000006549 6 6 -0.000098622 -0.000107315 -0.000011639 7 1 -0.000035885 -0.000003498 0.000000760 8 1 0.000016542 -0.000000584 -0.000002598 9 8 -0.008982836 0.004198652 -0.000189159 10 1 0.008949079 -0.004250908 0.000185965 11 8 -0.000067917 -0.000067432 0.000158454 12 6 -0.000135262 0.000195269 -0.000001672 13 6 0.000044604 -0.000060828 -0.000001305 14 6 0.000042246 -0.000019870 0.000001272 15 6 -0.000034864 0.000017299 -0.000001538 16 6 0.000004072 0.000010658 -0.000000357 17 6 0.000006422 -0.000027890 -0.000001524 18 1 -0.000007527 -0.000000026 -0.000000741 19 6 0.000013513 0.000004630 -0.000000698 20 1 0.000003123 -0.000002224 -0.000000790 21 1 -0.000000998 -0.000002479 -0.000001017 22 1 0.000000386 -0.000001471 -0.000001157 23 6 0.000161872 0.000065787 0.000059304 24 6 -0.000203577 0.000079694 0.000008759 25 6 0.000046017 -0.000034667 0.000084313 26 6 0.000038327 -0.000011667 -0.000004259 27 6 0.000039925 0.000010841 -0.000009397 28 6 -0.000034617 0.000004791 -0.000000715 29 1 0.000004315 -0.000000912 0.000002390 30 6 0.000013475 0.000032651 -0.000002397 31 1 -0.000002091 -0.000001446 0.000001903 32 1 0.000000755 -0.000000770 0.000000305 33 7 -0.000020110 -0.000010970 -0.000002318 34 8 -0.000005721 -0.000106834 0.000009225 35 8 0.000062884 -0.000041174 0.000001681 36 30 0.000174294 -0.000012650 0.000052557 37 7 -0.000072724 -0.000069494 -0.000201460 38 6 -0.000001308 0.000007570 0.000000465 39 1 -0.000007889 -0.000000750 -0.000002801 40 1 0.000001294 0.000004641 0.000000967 41 7 0.000032901 0.000016010 -0.000021306 42 6 0.000007286 -0.000030966 -0.000011949 43 1 0.000001772 0.000002571 0.000003611 44 1 0.000002689 -0.000000285 -0.000000724 45 6 -0.000002173 0.000009422 0.000036149 46 1 0.000005772 -0.000000437 0.000005271 47 1 0.000000510 0.000002243 -0.000002345 48 6 0.000008666 -0.000015160 -0.000007929 49 6 0.000006523 -0.000003293 -0.000006878 50 7 -0.000089415 0.000033400 -0.000026892 51 6 -0.000006158 -0.000001473 -0.000002274 52 1 -0.000000725 0.000001603 0.000000182 53 6 0.000008254 0.000018851 0.000018652 54 6 0.000006389 0.000001125 -0.000003311 55 1 -0.000001114 -0.000000206 0.000000220 56 1 0.000001156 -0.000000131 -0.000005204 57 1 -0.000000160 -0.000001464 0.000001441 58 6 -0.000003815 -0.000028331 0.000019890 59 6 0.000003991 -0.000014183 -0.000000134 60 7 -0.000101030 0.000059186 0.000014205 61 6 -0.000004235 -0.000000573 0.000000550 62 1 -0.000000373 -0.000001634 0.000000031 63 6 0.000023884 0.000005407 -0.000036253 64 6 0.000001484 -0.000007555 -0.000002845 65 1 -0.000001500 -0.000000694 -0.000000146 66 1 0.000003736 0.000003018 0.000001765 67 1 0.000000334 0.000001800 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.008982836 RMS 0.000989963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009909434 RMS 0.000486276 Search for a local minimum. Step number 10 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.89D-06 DEPred=-3.27D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 4.2426D-01 3.1692D-02 Trust test= 1.19D+00 RLast= 1.06D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00650 0.01038 0.01119 0.01187 0.01472 Eigenvalues --- 0.01574 0.01610 0.01652 0.01762 0.01837 Eigenvalues --- 0.01873 0.01899 0.01968 0.02034 0.02053 Eigenvalues --- 0.02099 0.02112 0.02115 0.02117 0.02120 Eigenvalues --- 0.02138 0.02141 0.02150 0.02157 0.02161 Eigenvalues --- 0.02165 0.02170 0.02172 0.02178 0.02188 Eigenvalues --- 0.02218 0.02224 0.02227 0.02230 0.02236 Eigenvalues --- 0.02239 0.02239 0.02241 0.02245 0.02249 Eigenvalues --- 0.02252 0.02257 0.02260 0.02264 0.02280 Eigenvalues --- 0.02281 0.02337 0.02348 0.02377 0.02395 Eigenvalues --- 0.02433 0.02531 0.02735 0.03003 0.03223 Eigenvalues --- 0.03859 0.04710 0.04910 0.05063 0.06528 Eigenvalues --- 0.06591 0.07085 0.07348 0.07828 0.08851 Eigenvalues --- 0.09835 0.09951 0.10169 0.10269 0.11369 Eigenvalues --- 0.12792 0.12946 0.13680 0.14579 0.15090 Eigenvalues --- 0.15327 0.15942 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16050 0.16892 0.17192 0.18006 Eigenvalues --- 0.20257 0.20611 0.21466 0.21999 0.22000 Eigenvalues --- 0.22007 0.22043 0.22184 0.22280 0.22565 Eigenvalues --- 0.22609 0.22658 0.23150 0.23509 0.23622 Eigenvalues --- 0.24085 0.24234 0.24461 0.24548 0.24570 Eigenvalues --- 0.24752 0.24983 0.24994 0.25005 0.25875 Eigenvalues --- 0.28693 0.29566 0.29983 0.30515 0.32175 Eigenvalues --- 0.32970 0.33609 0.33681 0.33802 0.34087 Eigenvalues --- 0.34156 0.34190 0.34205 0.34992 0.35280 Eigenvalues --- 0.35322 0.35344 0.35392 0.35393 0.35423 Eigenvalues --- 0.35428 0.35431 0.35447 0.35484 0.35523 Eigenvalues --- 0.35573 0.35578 0.35580 0.35585 0.35604 Eigenvalues --- 0.35616 0.35741 0.36961 0.38029 0.39292 Eigenvalues --- 0.39583 0.40498 0.41153 0.41984 0.43082 Eigenvalues --- 0.43284 0.43370 0.43521 0.43652 0.44006 Eigenvalues --- 0.44160 0.44186 0.44600 0.45149 0.45913 Eigenvalues --- 0.46593 0.46921 0.47206 0.47491 0.47523 Eigenvalues --- 0.47825 0.48073 0.48093 0.48354 0.48450 Eigenvalues --- 0.48851 0.49106 0.50226 0.51271 0.51579 Eigenvalues --- 0.51902 0.53780 0.55394 0.55879 0.56214 Eigenvalues --- 0.61299 0.62271 0.66494 0.911831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.55927785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36927 -0.22777 -0.14877 -0.04428 0.05155 Iteration 1 RMS(Cart)= 0.00196541 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65984 0.00000 0.00008 0.00005 0.00012 2.65996 R2 2.77232 -0.00007 -0.00037 -0.00017 -0.00053 2.77179 R3 2.44949 0.00007 0.00009 0.00010 0.00020 2.44969 R4 2.63403 0.00001 0.00013 -0.00012 0.00000 2.63403 R5 2.04801 0.00000 -0.00007 0.00003 -0.00004 2.04796 R6 2.71203 0.00006 0.00013 0.00015 0.00028 2.71230 R7 2.69720 -0.00004 -0.00008 -0.00005 -0.00013 2.69708 R8 2.65447 -0.00003 0.00001 -0.00005 -0.00004 2.65442 R9 2.49079 -0.00006 -0.00028 0.00005 -0.00024 2.49055 R10 2.63027 0.00007 0.00017 0.00009 0.00026 2.63053 R11 2.04664 0.00000 -0.00006 0.00002 -0.00004 2.04660 R12 2.67615 -0.00002 -0.00014 0.00010 -0.00004 2.67611 R13 1.87794 0.00991 0.00000 0.00000 0.00000 1.87794 R14 3.72077 -0.00004 -0.00028 -0.00003 -0.00031 3.72046 R15 2.47833 -0.00001 -0.00003 -0.00006 -0.00010 2.47823 R16 2.57089 0.00010 0.00012 0.00023 0.00035 2.57125 R17 2.63830 -0.00003 -0.00007 -0.00006 -0.00013 2.63816 R18 2.63237 -0.00002 -0.00006 -0.00004 -0.00010 2.63227 R19 2.61706 0.00007 0.00016 0.00014 0.00030 2.61736 R20 2.60739 0.00001 -0.00002 0.00003 0.00001 2.60740 R21 2.59724 0.00002 0.00006 0.00002 0.00008 2.59732 R22 2.62287 0.00003 0.00001 0.00006 0.00007 2.62294 R23 2.04842 0.00000 0.00000 -0.00001 -0.00001 2.04841 R24 2.63017 0.00000 0.00001 0.00001 0.00002 2.63019 R25 2.04763 0.00000 0.00001 0.00000 0.00000 2.04764 R26 2.64953 -0.00001 -0.00001 -0.00002 -0.00003 2.64950 R27 2.05008 0.00000 0.00000 -0.00001 0.00000 2.05008 R28 2.04979 0.00000 0.00000 0.00001 0.00000 2.04980 R29 2.59027 -0.00003 -0.00013 -0.00008 -0.00021 2.59006 R30 2.53476 0.00006 0.00001 0.00008 0.00009 2.53485 R31 2.63603 -0.00002 0.00000 -0.00006 -0.00006 2.63597 R32 2.60158 -0.00002 -0.00007 -0.00002 -0.00009 2.60148 R33 2.59132 0.00008 0.00016 0.00017 0.00032 2.59164 R34 2.63830 -0.00003 -0.00001 -0.00004 -0.00005 2.63825 R35 2.59381 0.00003 0.00003 0.00013 0.00016 2.59397 R36 2.64321 0.00000 -0.00001 0.00003 0.00002 2.64323 R37 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R38 2.63971 0.00003 -0.00001 0.00008 0.00007 2.63979 R39 2.84419 -0.00001 0.00000 -0.00005 -0.00005 2.84413 R40 2.63889 -0.00002 -0.00001 -0.00002 -0.00003 2.63886 R41 2.04883 0.00000 -0.00001 0.00001 0.00000 2.04882 R42 2.05287 0.00000 0.00001 0.00000 0.00000 2.05288 R43 3.68130 -0.00003 -0.00006 -0.00006 -0.00012 3.68118 R44 3.83025 0.00001 0.00026 0.00017 0.00043 3.83068 R45 3.86188 -0.00001 0.00026 0.00011 0.00038 3.86226 R46 2.07334 0.00000 -0.00001 0.00001 0.00000 2.07334 R47 2.07934 0.00000 0.00003 -0.00002 0.00000 2.07934 R48 2.79984 0.00001 -0.00001 0.00003 0.00002 2.79986 R49 2.76940 0.00003 0.00010 0.00011 0.00021 2.76961 R50 2.76218 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0.00098 -1.05658 D138 -0.71764 0.00000 0.00007 0.00009 0.00016 -0.71748 D139 -2.76346 0.00000 0.00011 0.00009 0.00020 -2.76326 D140 1.45166 -0.00001 0.00017 0.00008 0.00025 1.45191 D141 1.50499 0.00000 -0.00019 -0.00016 -0.00035 1.50464 D142 -0.54083 0.00000 -0.00015 -0.00016 -0.00032 -0.54114 D143 -2.60889 -0.00001 -0.00010 -0.00017 -0.00027 -2.60915 D144 -0.68875 -0.00001 -0.00007 -0.00014 -0.00021 -0.68896 D145 1.35251 -0.00001 -0.00010 -0.00005 -0.00015 1.35236 D146 -2.76406 -0.00001 -0.00003 -0.00010 -0.00013 -2.76419 D147 -2.89245 0.00000 0.00013 0.00006 0.00019 -2.89226 D148 -0.85118 0.00000 0.00010 0.00014 0.00024 -0.85094 D149 1.31542 0.00000 0.00018 0.00009 0.00027 1.31569 D150 -2.56887 0.00000 -0.00006 -0.00002 -0.00007 -2.56895 D151 0.62978 0.00000 -0.00001 0.00004 0.00003 0.62981 D152 -0.38509 0.00000 -0.00006 -0.00005 -0.00011 -0.38520 D153 2.81356 0.00000 -0.00001 0.00000 -0.00001 2.81355 D154 1.63995 0.00000 0.00004 -0.00004 0.00000 1.63995 D155 -1.44458 0.00000 0.00009 0.00002 0.00011 -1.44447 D156 -2.70250 0.00001 0.00012 0.00043 0.00054 -2.70195 D157 0.48132 0.00001 0.00020 0.00050 0.00069 0.48201 D158 1.51707 0.00000 0.00018 0.00041 0.00059 1.51766 D159 -1.58230 0.00000 0.00026 0.00048 0.00074 -1.58157 D160 -0.51288 0.00000 0.00009 0.00034 0.00043 -0.51245 D161 2.67093 0.00000 0.00017 0.00041 0.00058 2.67151 D162 -3.06969 0.00000 0.00013 0.00009 0.00023 -3.06946 D163 0.07035 0.00000 0.00014 0.00008 0.00022 0.07057 D164 0.01202 0.00000 0.00008 0.00003 0.00011 0.01213 D165 -3.13113 0.00000 0.00008 0.00002 0.00011 -3.13103 D166 -0.16494 0.00000 -0.00003 -0.00013 -0.00016 -0.16510 D167 3.07165 0.00000 -0.00012 -0.00009 -0.00020 3.07145 D168 3.03292 0.00000 0.00002 -0.00008 -0.00006 3.03286 D169 -0.01368 0.00000 -0.00007 -0.00003 -0.00010 -0.01378 D170 -0.00116 0.00000 -0.00003 0.00000 -0.00003 -0.00119 D171 -3.13987 0.00000 -0.00001 -0.00003 -0.00004 -3.13992 D172 -3.14118 0.00000 -0.00003 0.00001 -0.00002 -3.14120 D173 0.00329 0.00000 -0.00002 -0.00002 -0.00004 0.00325 D174 -3.03788 0.00000 -0.00010 0.00004 -0.00007 -3.03795 D175 0.10658 0.00000 -0.00015 0.00002 -0.00013 0.10645 D176 0.00440 0.00000 0.00000 0.00000 0.00000 0.00441 D177 -3.13432 0.00000 -0.00005 -0.00001 -0.00006 -3.13438 D178 -0.00761 0.00000 -0.00004 -0.00003 -0.00006 -0.00767 D179 3.14120 0.00000 -0.00006 -0.00005 -0.00011 3.14109 D180 3.13110 0.00000 -0.00005 0.00000 -0.00005 3.13105 D181 -0.00328 0.00000 -0.00008 -0.00001 -0.00009 -0.00337 D182 0.00624 0.00000 0.00005 0.00003 0.00008 0.00632 D183 3.14073 0.00000 0.00008 0.00005 0.00012 3.14085 D184 -3.13841 0.00000 0.00010 0.00004 0.00014 -3.13827 D185 -0.00392 0.00000 0.00013 0.00006 0.00019 -0.00374 D186 -3.08155 0.00000 0.00011 0.00014 0.00025 -3.08130 D187 0.05429 0.00000 0.00009 0.00013 0.00022 0.05452 D188 0.01615 0.00000 0.00003 0.00007 0.00009 0.01624 D189 -3.13119 0.00000 0.00001 0.00006 0.00007 -3.13113 D190 -0.04983 -0.00001 -0.00048 -0.00092 -0.00140 -0.05124 D191 3.08265 0.00000 -0.00011 -0.00018 -0.00029 3.08237 D192 3.13373 -0.00001 -0.00041 -0.00085 -0.00126 3.13247 D193 -0.01697 0.00000 -0.00003 -0.00012 -0.00015 -0.01711 D194 -0.00587 0.00000 0.00001 0.00003 0.00004 -0.00583 D195 3.13805 0.00000 0.00001 0.00000 0.00001 3.13806 D196 3.14154 0.00000 0.00003 0.00004 0.00007 -3.14158 D197 0.00227 0.00000 0.00003 0.00001 0.00004 0.00231 D198 3.13980 0.00001 0.00039 0.00082 0.00121 3.14101 D199 0.00320 0.00001 0.00036 0.00074 0.00110 0.00430 D200 0.00756 0.00000 0.00000 0.00007 0.00006 0.00763 D201 -3.12904 0.00000 -0.00003 -0.00002 -0.00005 -3.12909 D202 -0.00310 0.00000 -0.00004 -0.00008 -0.00012 -0.00322 D203 3.14066 0.00000 -0.00003 -0.00006 -0.00009 3.14057 D204 3.13615 0.00000 -0.00004 -0.00005 -0.00008 3.13607 D205 -0.00327 0.00000 -0.00003 -0.00002 -0.00005 -0.00333 D206 0.00248 0.00000 0.00003 0.00003 0.00007 0.00255 D207 -3.14125 0.00000 0.00003 0.00001 0.00004 -3.14122 D208 3.13875 0.00000 0.00007 0.00012 0.00019 3.13894 D209 -0.00499 0.00000 0.00006 0.00010 0.00016 -0.00483 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010135 0.001800 NO RMS Displacement 0.001966 0.001200 NO Predicted change in Energy=-9.576648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140450 0.121588 -0.187856 2 6 0 2.494221 -0.261815 -0.147568 3 6 0 3.546286 0.652503 -0.140604 4 6 0 3.212395 2.047990 -0.175068 5 6 0 1.870977 2.461630 -0.225743 6 6 0 0.817999 1.551356 -0.244384 7 1 0 2.702453 -1.324679 -0.109563 8 1 0 1.680293 3.527152 -0.260683 9 8 0 4.138094 2.986043 -0.164530 10 1 0 5.036682 2.562929 -0.131683 11 8 0 0.229995 -0.800943 -0.166685 12 6 0 4.921993 0.275476 -0.092956 13 6 0 7.062895 0.296479 -0.030333 14 6 0 6.640753 -1.034159 -0.017118 15 6 0 8.423122 0.594630 0.003814 16 6 0 7.499146 -2.113445 0.028577 17 6 0 9.305711 -0.475617 0.050209 18 1 0 8.769697 1.621659 -0.006000 19 6 0 8.855590 -1.803397 0.062389 20 1 0 7.137709 -3.134915 0.037040 21 1 0 10.372858 -0.282333 0.077582 22 1 0 9.581163 -2.608885 0.098706 23 6 0 -0.518133 2.014845 -0.317682 24 6 0 -2.143020 3.485509 -0.348627 25 6 0 -2.685723 2.202804 -0.425254 26 6 0 -2.909975 4.628580 -0.330742 27 6 0 -4.065155 2.001157 -0.500123 28 6 0 -4.293705 4.432565 -0.388435 29 1 0 -2.468781 5.616177 -0.272144 30 6 0 -4.851852 3.155064 -0.468874 31 1 0 -4.949902 5.295479 -0.372447 32 1 0 -5.932407 3.057178 -0.523144 33 7 0 5.938562 1.103862 -0.078891 34 8 0 -0.778387 3.360310 -0.294349 35 8 0 5.266910 -1.040242 -0.057274 36 30 0 -1.726523 -0.613232 -0.053093 37 7 0 -1.650737 1.301371 -0.404150 38 6 0 -4.646238 0.629811 -0.716758 39 1 0 -4.473751 0.319684 -1.754947 40 1 0 -5.736654 0.659778 -0.572378 41 7 0 -4.049521 -0.430503 0.128738 42 6 0 -4.481247 -1.758047 -0.317654 43 1 0 -5.546306 -1.769822 -0.586866 44 1 0 -4.359051 -2.456438 0.517703 45 6 0 -4.285716 -0.218796 1.555697 46 1 0 -4.182499 0.854858 1.747367 47 1 0 -5.306787 -0.497156 1.854132 48 6 0 -3.644351 -2.272152 -1.470031 49 6 0 -4.166130 -3.081882 -2.467100 50 7 0 -2.340653 -1.956391 -1.441595 51 6 0 -3.313300 -3.583441 -3.443584 52 1 0 -5.224930 -3.316565 -2.476522 53 6 0 -1.514843 -2.438436 -2.378873 54 6 0 -1.962830 -3.261474 -3.398475 55 1 0 -3.702129 -4.217673 -4.233395 56 1 0 -0.474749 -2.144039 -2.284338 57 1 0 -1.267254 -3.633457 -4.141198 58 6 0 -3.279522 -0.957337 2.413433 59 6 0 -3.570970 -1.336616 3.716657 60 7 0 -2.071460 -1.187636 1.877782 61 6 0 -2.584510 -1.947250 4.479932 62 1 0 -4.557747 -1.149155 4.126091 63 6 0 -1.116462 -1.775969 2.611560 64 6 0 -1.332153 -2.170640 3.920106 65 1 0 -2.792960 -2.247582 5.501514 66 1 0 -0.163163 -1.917322 2.112721 67 1 0 -0.536529 -2.643265 4.483559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243910 0.0424380 0.0387060 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.9151247712 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 0.000157 -0.000025 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85939593 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875488D+02 **** Warning!!: The largest beta MO coefficient is 0.23875488D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 50 NMult 48 NNew 2 Iteration 10 Dimension 52 NMult 50 NNew 2 Iteration 11 Dimension 54 NMult 52 NNew 2 Iteration 12 Dimension 56 NMult 54 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1=-7.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9088 -1.2324 0.0974 5.1718 0.3241 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1701 0.1226 -0.0099 0.0441 0.3124 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0604 0.1467 1.3632 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2449 0.6239 0.0366 -0.0355 0.0625 -0.0778 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -10.5278 -40.8154 7.9720 -14.4571 91.15 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -81.5663 127.8288 -93.9117 -15.8830 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3247 -0.1510 -0.0010 0.4767 0.3178 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4324 eV 865.57 nm f=0.0000 =2.000 159A ->160A 0.67570 159A ->161A 0.15061 159B ->160B -0.67570 159B ->161B -0.15061 159A <-160A 0.13265 159B <-160B -0.13265 Excited State 2: 3.000-A 2.5414 eV 487.87 nm f=0.0000 =2.000 153A ->160A -0.13561 156A ->160A -0.22444 158A ->160A 0.51723 158A ->161A 0.12243 158A ->165A -0.17742 159A ->170A 0.21460 153B ->160B 0.13561 156B ->160B 0.22444 158B ->160B -0.51723 158B ->161B -0.12243 158B ->165B 0.17742 159B ->170B -0.21460 Excited State 3: 1.000-A 2.5578 eV 484.73 nm f=0.3241 =0.000 159A ->160A 0.68426 159A ->161A 0.12594 159B ->160B 0.68426 159B ->161B 0.12594 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76539932 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-05 Max=3.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.39D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.55D-06 Max=5.74D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.27D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.07D-07 Max=6.24D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.41D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.51D-08 Max=4.53D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=7.99D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.04D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.46D-09 Max=1.89D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.03D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.08D-09 Max=5.52D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.50D-10 Max=3.22D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.85D-10 Max=1.89D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.37D-10 Max=9.93D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=9.15D-11 Max=7.22D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=6.53D-11 Max=5.44D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.63D-11 Max=2.98D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 0 RMS=1.79D-11 Max=9.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 29 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029932 -0.000103474 -0.000077819 2 6 0.000007598 0.000091044 -0.000017737 3 6 -0.000016308 -0.000034226 -0.000006069 4 6 -0.000027858 0.000016731 0.000008612 5 6 -0.000022762 -0.000088440 -0.000004057 6 6 -0.000001978 0.000095961 -0.000002248 7 1 -0.000009203 -0.000012842 0.000000762 8 1 0.000037785 0.000020764 0.000002246 9 8 -0.008900817 0.004295304 -0.000170776 10 1 0.008939288 -0.004263007 0.000161191 11 8 -0.000027056 -0.000003179 0.000146641 12 6 -0.000009957 -0.000028990 -0.000006214 13 6 -0.000062083 0.000055534 0.000003653 14 6 -0.000042527 -0.000014866 -0.000006086 15 6 0.000007420 -0.000000030 0.000000057 16 6 -0.000000451 -0.000002953 -0.000001961 17 6 -0.000005130 -0.000002634 -0.000001488 18 1 0.000001285 -0.000000276 -0.000000478 19 6 0.000001401 0.000005311 -0.000000644 20 1 0.000002208 -0.000000234 -0.000000569 21 1 -0.000001256 0.000003903 -0.000001069 22 1 -0.000003343 -0.000002107 -0.000001130 23 6 0.000040661 -0.000008343 0.000037095 24 6 0.000008518 0.000015400 0.000005008 25 6 0.000052328 -0.000026959 0.000028602 26 6 0.000009048 -0.000001491 0.000001595 27 6 -0.000004370 0.000014313 -0.000003068 28 6 -0.000012261 -0.000013203 -0.000000092 29 1 -0.000001153 -0.000000558 0.000000587 30 6 0.000005515 0.000018917 0.000003258 31 1 0.000006025 0.000003510 0.000001478 32 1 0.000002056 -0.000010183 0.000000338 33 7 0.000046095 0.000007799 0.000011376 34 8 -0.000007974 -0.000014313 0.000008875 35 8 0.000040560 -0.000004509 0.000002113 36 30 0.000112155 -0.000037105 0.000047146 37 7 -0.000151080 -0.000011703 -0.000136168 38 6 0.000002478 -0.000012699 0.000002515 39 1 0.000003475 0.000002335 0.000000076 40 1 0.000001394 -0.000000971 -0.000002519 41 7 -0.000015528 -0.000018208 0.000007259 42 6 0.000011548 0.000032294 0.000014218 43 1 -0.000004104 -0.000005775 -0.000001032 44 1 -0.000000892 -0.000001860 -0.000001193 45 6 0.000007637 0.000002285 -0.000020957 46 1 0.000002358 -0.000001249 0.000001299 47 1 -0.000001950 0.000002550 0.000006444 48 6 0.000004092 -0.000013908 -0.000009480 49 6 0.000004406 -0.000000109 -0.000008174 50 7 -0.000040388 0.000036064 -0.000003811 51 6 -0.000003155 0.000000404 0.000000588 52 1 -0.000000415 -0.000000235 0.000002924 53 6 0.000010586 0.000016465 -0.000000517 54 6 0.000000647 0.000000230 0.000000131 55 1 -0.000000010 -0.000000393 0.000000341 56 1 0.000000659 -0.000004130 0.000001412 57 1 -0.000000308 0.000002250 -0.000001238 58 6 -0.000008271 -0.000013944 0.000022967 59 6 0.000005770 -0.000010082 -0.000001113 60 7 -0.000039295 0.000039031 -0.000023366 61 6 0.000002005 -0.000001378 0.000000295 62 1 -0.000000560 0.000000121 -0.000001600 63 6 0.000019730 -0.000008839 -0.000017638 64 6 -0.000005956 -0.000002816 0.000000068 65 1 0.000000435 -0.000001115 -0.000000201 66 1 0.000000732 0.000004776 -0.000000853 67 1 0.000000572 0.000000039 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939288 RMS 0.000987427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009905332 RMS 0.000485823 Search for a local minimum. Step number 11 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.34D-06 DEPred=-9.58D-07 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 4.2426D-01 3.1159D-02 Trust test= 1.39D+00 RLast= 1.04D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00492 0.00923 0.01058 0.01161 0.01473 Eigenvalues --- 0.01560 0.01608 0.01654 0.01758 0.01823 Eigenvalues --- 0.01870 0.01897 0.01965 0.01997 0.02052 Eigenvalues --- 0.02068 0.02099 0.02112 0.02117 0.02118 Eigenvalues --- 0.02134 0.02139 0.02143 0.02152 0.02157 Eigenvalues --- 0.02162 0.02165 0.02171 0.02175 0.02185 Eigenvalues --- 0.02204 0.02218 0.02224 0.02229 0.02230 Eigenvalues --- 0.02238 0.02239 0.02241 0.02242 0.02247 Eigenvalues --- 0.02252 0.02257 0.02259 0.02263 0.02269 Eigenvalues --- 0.02280 0.02295 0.02348 0.02350 0.02397 Eigenvalues --- 0.02398 0.02531 0.02674 0.03010 0.03243 Eigenvalues --- 0.03667 0.04713 0.04890 0.05067 0.06518 Eigenvalues --- 0.06589 0.07087 0.07362 0.07838 0.08849 Eigenvalues --- 0.09837 0.09962 0.10151 0.10270 0.11339 Eigenvalues --- 0.12787 0.12983 0.13720 0.14662 0.15274 Eigenvalues --- 0.15577 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16026 0.16270 0.16899 0.17033 0.18007 Eigenvalues --- 0.20357 0.21023 0.21956 0.21999 0.22002 Eigenvalues --- 0.22007 0.22048 0.22223 0.22283 0.22406 Eigenvalues --- 0.22610 0.22660 0.23142 0.23527 0.23994 Eigenvalues --- 0.24086 0.24276 0.24526 0.24549 0.24599 Eigenvalues --- 0.24977 0.24993 0.25004 0.25542 0.26297 Eigenvalues --- 0.28665 0.29573 0.29955 0.30652 0.32432 Eigenvalues --- 0.33035 0.33612 0.33685 0.33808 0.34088 Eigenvalues --- 0.34190 0.34203 0.34670 0.35140 0.35280 Eigenvalues --- 0.35322 0.35344 0.35392 0.35393 0.35423 Eigenvalues --- 0.35429 0.35431 0.35447 0.35485 0.35524 Eigenvalues --- 0.35578 0.35578 0.35580 0.35599 0.35614 Eigenvalues --- 0.35739 0.35839 0.37019 0.38241 0.39407 Eigenvalues --- 0.39961 0.40516 0.41251 0.41984 0.43128 Eigenvalues --- 0.43287 0.43377 0.43550 0.44000 0.44039 Eigenvalues --- 0.44175 0.44253 0.44600 0.45278 0.45906 Eigenvalues --- 0.46648 0.46926 0.47210 0.47491 0.47524 Eigenvalues --- 0.47971 0.48073 0.48098 0.48366 0.48505 Eigenvalues --- 0.48994 0.49131 0.51191 0.51565 0.51753 Eigenvalues --- 0.53010 0.53764 0.55443 0.55885 0.56221 Eigenvalues --- 0.61284 0.64155 0.67214 0.938391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.31081002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54800 -0.43794 -0.03466 -0.09754 0.02215 Iteration 1 RMS(Cart)= 0.00234166 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65996 -0.00003 0.00007 -0.00001 0.00005 2.66002 R2 2.77179 0.00005 -0.00041 0.00012 -0.00029 2.77150 R3 2.44969 0.00001 0.00013 -0.00001 0.00012 2.44981 R4 2.63403 -0.00003 0.00004 -0.00007 -0.00004 2.63399 R5 2.04796 0.00001 -0.00004 0.00003 -0.00001 2.04795 R6 2.71230 -0.00001 0.00020 0.00002 0.00022 2.71253 R7 2.69708 -0.00003 -0.00011 -0.00006 -0.00017 2.69691 R8 2.65442 -0.00004 -0.00003 -0.00007 -0.00009 2.65433 R9 2.49055 0.00005 -0.00022 0.00007 -0.00015 2.49041 R10 2.63053 -0.00001 0.00019 -0.00005 0.00014 2.63067 R11 2.04660 0.00001 -0.00004 0.00004 0.00000 2.04660 R12 2.67611 -0.00001 -0.00009 -0.00004 -0.00013 2.67598 R13 1.87794 0.00991 0.00000 0.00000 0.00000 1.87794 R14 3.72046 -0.00001 -0.00029 0.00013 -0.00016 3.72030 R15 2.47823 0.00001 -0.00006 0.00001 -0.00004 2.47819 R16 2.57125 -0.00001 0.00024 -0.00001 0.00023 2.57147 R17 2.63816 0.00003 -0.00009 0.00006 -0.00003 2.63813 R18 2.63227 0.00000 -0.00007 0.00001 -0.00006 2.63221 R19 2.61736 -0.00006 0.00020 -0.00015 0.00005 2.61740 R20 2.60740 0.00000 -0.00001 0.00000 -0.00001 2.60739 R21 2.59732 -0.00004 0.00006 -0.00010 -0.00004 2.59728 R22 2.62294 0.00000 0.00004 -0.00001 0.00003 2.62297 R23 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R24 2.63019 0.00000 0.00002 -0.00001 0.00001 2.63020 R25 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R26 2.64950 0.00000 -0.00002 0.00000 -0.00002 2.64948 R27 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R28 2.04980 0.00000 0.00000 0.00000 0.00000 2.04979 R29 2.59006 -0.00002 -0.00016 -0.00007 -0.00022 2.58984 R30 2.53485 0.00004 0.00007 0.00008 0.00015 2.53500 R31 2.63597 0.00001 -0.00003 0.00003 0.00000 2.63597 R32 2.60148 -0.00001 -0.00008 -0.00002 -0.00010 2.60138 R33 2.59164 -0.00002 0.00022 -0.00003 0.00019 2.59184 R34 2.63825 -0.00001 -0.00003 0.00000 -0.00003 2.63822 R35 2.59397 -0.00005 0.00008 -0.00011 -0.00003 2.59394 R36 2.64323 0.00000 0.00001 0.00001 0.00003 2.64325 R37 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R38 2.63979 0.00000 0.00003 -0.00001 0.00003 2.63981 R39 2.84413 0.00001 -0.00002 0.00001 -0.00001 2.84412 R40 2.63886 -0.00001 -0.00002 -0.00002 -0.00003 2.63883 R41 2.04882 0.00000 -0.00001 0.00000 -0.00001 2.04882 R42 2.05288 0.00000 0.00001 0.00000 0.00000 2.05288 R43 3.68118 -0.00001 -0.00011 -0.00001 -0.00011 3.68107 R44 3.83068 -0.00002 0.00031 -0.00003 0.00029 3.83097 R45 3.86226 -0.00004 0.00028 -0.00015 0.00012 3.86238 R46 2.07334 0.00000 0.00000 0.00000 0.00000 2.07333 R47 2.07934 0.00000 0.00001 -0.00001 0.00000 2.07934 R48 2.79986 0.00000 0.00000 0.00003 0.00003 2.79989 R49 2.76961 -0.00002 0.00014 -0.00003 0.00011 2.76972 R50 2.76238 0.00000 0.00013 0.00000 0.00014 2.76251 R51 2.07609 0.00000 -0.00002 0.00001 -0.00001 2.07608 R52 2.07053 0.00000 0.00000 0.00000 -0.00001 2.07052 R53 2.86134 0.00001 -0.00007 0.00002 -0.00005 2.86130 R54 2.07020 0.00000 0.00000 -0.00001 -0.00001 2.07019 R55 2.07795 0.00000 -0.00002 0.00000 -0.00001 2.07794 R56 2.86191 0.00001 -0.00006 0.00001 -0.00005 2.86186 R57 2.61989 0.00000 0.00000 0.00000 0.00001 2.61990 R58 2.53543 -0.00001 -0.00004 0.00000 -0.00003 2.53540 R59 2.62692 0.00000 0.00000 0.00000 0.00000 2.62692 R60 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R61 2.53027 0.00000 -0.00001 0.00000 -0.00001 2.53026 R62 2.62493 0.00000 0.00001 0.00000 0.00001 2.62494 R63 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R64 2.61689 0.00000 0.00000 0.00000 0.00000 2.61690 R65 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R66 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R67 2.62338 0.00000 0.00000 -0.00001 -0.00001 2.62337 R68 2.53489 0.00000 -0.00005 0.00001 -0.00004 2.53485 R69 2.62432 0.00000 0.00001 0.00001 0.00001 2.62433 R70 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R71 2.53293 0.00000 0.00000 0.00000 0.00000 2.53293 R72 2.62645 0.00000 0.00001 -0.00001 0.00000 2.62645 R73 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R74 2.61478 0.00000 0.00001 0.00001 0.00002 2.61480 R75 2.05068 0.00000 0.00001 0.00000 0.00000 2.05068 R76 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 2.06923 -0.00003 0.00014 -0.00012 0.00002 2.06925 A2 2.07279 0.00004 -0.00029 0.00012 -0.00017 2.07262 A3 2.14115 -0.00001 0.00015 0.00000 0.00014 2.14130 A4 2.15004 0.00002 0.00005 0.00009 0.00014 2.15018 A5 2.04085 -0.00002 -0.00023 -0.00010 -0.00033 2.04052 A6 2.09223 0.00000 0.00017 0.00001 0.00018 2.09241 A7 2.05112 0.00001 -0.00018 0.00002 -0.00016 2.05096 A8 2.15846 0.00003 0.00021 0.00005 0.00025 2.15871 A9 2.07359 -0.00005 -0.00003 -0.00007 -0.00010 2.07349 A10 2.10521 -0.00002 0.00003 -0.00009 -0.00006 2.10514 A11 2.12755 0.00000 -0.00006 0.00007 0.00001 2.12756 A12 2.05043 0.00002 0.00003 0.00002 0.00005 2.05047 A13 2.12975 0.00002 0.00004 0.00010 0.00014 2.12989 A14 2.04769 -0.00005 0.00018 -0.00027 -0.00009 2.04760 A15 2.10569 0.00003 -0.00022 0.00017 -0.00005 2.10564 A16 2.06079 -0.00001 -0.00008 -0.00001 -0.00009 2.06070 A17 2.12757 -0.00001 0.00014 -0.00002 0.00012 2.12768 A18 2.09483 0.00002 -0.00005 0.00002 -0.00003 2.09480 A19 1.90957 -0.00001 0.00012 -0.00007 0.00005 1.90962 A20 2.25371 0.00000 -0.00010 0.00006 -0.00004 2.25366 A21 2.19035 -0.00005 0.00028 -0.00015 0.00014 2.19049 A22 2.09516 0.00003 -0.00020 0.00003 -0.00018 2.09498 A23 1.99767 0.00002 -0.00008 0.00012 0.00004 1.99771 A24 2.09331 -0.00001 0.00009 0.00000 0.00009 2.09341 A25 1.88650 0.00001 0.00000 0.00002 0.00002 1.88651 A26 2.30338 0.00000 -0.00010 -0.00002 -0.00011 2.30326 A27 2.16248 0.00000 -0.00006 -0.00001 -0.00007 2.16241 A28 1.88199 0.00000 0.00002 0.00006 0.00008 1.88206 A29 2.23872 0.00000 0.00004 -0.00004 -0.00001 2.23871 A30 2.04509 0.00000 -0.00003 -0.00001 -0.00004 2.04506 A31 2.11157 0.00000 -0.00002 0.00002 -0.00001 2.11156 A32 2.12653 0.00000 0.00005 -0.00001 0.00004 2.12657 A33 2.01846 0.00000 0.00002 0.00000 0.00001 2.01847 A34 2.12956 0.00000 0.00000 0.00002 0.00001 2.12957 A35 2.13517 0.00000 -0.00001 -0.00001 -0.00003 2.13514 A36 2.12512 0.00001 -0.00003 0.00001 -0.00002 2.12510 A37 2.08169 -0.00001 0.00004 -0.00003 0.00001 2.08170 A38 2.07637 0.00000 -0.00001 0.00002 0.00001 2.07638 A39 2.12190 0.00000 0.00001 0.00001 0.00002 2.12192 A40 2.07979 -0.00001 0.00001 -0.00004 -0.00003 2.07976 A41 2.08150 0.00000 -0.00002 0.00002 0.00001 2.08150 A42 2.09389 -0.00002 0.00025 -0.00012 0.00013 2.09402 A43 2.24709 0.00002 -0.00027 0.00002 -0.00025 2.24683 A44 1.94218 0.00000 0.00003 0.00010 0.00013 1.94231 A45 2.15018 0.00000 0.00025 -0.00001 0.00025 2.15042 A46 1.88111 0.00000 -0.00009 0.00004 -0.00005 1.88106 A47 2.25189 0.00000 -0.00016 -0.00003 -0.00019 2.25169 A48 2.11786 -0.00001 -0.00021 0.00000 -0.00021 2.11765 A49 1.88566 0.00001 0.00005 0.00003 0.00008 1.88574 A50 2.27965 0.00000 0.00016 -0.00003 0.00013 2.27978 A51 2.02000 0.00000 -0.00007 0.00000 -0.00007 2.01992 A52 2.13035 0.00000 -0.00004 0.00000 -0.00003 2.13031 A53 2.13283 0.00000 0.00011 0.00000 0.00011 2.13294 A54 2.02187 0.00000 0.00004 0.00001 0.00005 2.02192 A55 2.11859 -0.00002 0.00009 -0.00008 0.00001 2.11860 A56 2.13939 0.00001 -0.00012 0.00008 -0.00004 2.13935 A57 2.12467 0.00000 -0.00010 0.00001 -0.00009 2.12459 A58 2.07900 -0.00001 0.00012 -0.00005 0.00007 2.07906 A59 2.07952 0.00001 -0.00002 0.00004 0.00002 2.07954 A60 2.13162 0.00000 0.00009 -0.00001 0.00008 2.13170 A61 2.07673 -0.00001 -0.00001 -0.00006 -0.00007 2.07665 A62 2.07474 0.00001 -0.00008 0.00007 -0.00001 2.07473 A63 1.83528 -0.00002 0.00004 -0.00008 -0.00004 1.83524 A64 1.85239 0.00000 0.00004 -0.00009 -0.00004 1.85234 A65 1.82334 -0.00002 0.00002 -0.00012 -0.00010 1.82324 A66 1.61546 0.00002 0.00009 0.00007 0.00016 1.61562 A67 1.77050 0.00001 0.00016 0.00004 0.00020 1.77070 A68 1.76749 -0.00001 0.00006 -0.00026 -0.00021 1.76729 A69 2.14074 -0.00005 -0.00056 -0.00055 -0.00111 2.13963 A70 2.04098 0.00003 0.00030 0.00051 0.00081 2.04179 A71 1.99299 0.00001 0.00010 0.00011 0.00021 1.99320 A72 1.86328 -0.00001 -0.00004 -0.00009 -0.00013 1.86316 A73 2.14600 -0.00003 0.00000 -0.00014 -0.00014 2.14586 A74 2.23811 0.00003 -0.00033 -0.00017 -0.00050 2.23761 A75 1.91034 -0.00001 0.00009 -0.00002 0.00008 1.91042 A76 1.91655 0.00000 -0.00001 0.00005 0.00004 1.91659 A77 1.99812 0.00001 -0.00013 -0.00004 -0.00017 1.99795 A78 1.86257 0.00000 -0.00002 0.00003 0.00001 1.86258 A79 1.84874 0.00000 0.00005 -0.00001 0.00004 1.84878 A80 1.92168 0.00000 0.00002 0.00000 0.00001 1.92169 A81 1.93455 -0.00002 0.00001 0.00001 0.00003 1.93457 A82 1.96962 0.00001 -0.00017 0.00003 -0.00014 1.96949 A83 1.96157 0.00000 -0.00019 0.00000 -0.00018 1.96139 A84 1.94971 0.00001 -0.00007 0.00001 -0.00006 1.94966 A85 1.88840 0.00000 -0.00006 0.00000 -0.00006 1.88835 A86 1.95685 -0.00001 0.00000 0.00001 0.00001 1.95686 A87 1.86305 0.00000 0.00004 -0.00002 0.00002 1.86307 A88 1.92378 0.00000 0.00010 0.00000 0.00010 1.92388 A89 1.87778 0.00000 -0.00001 -0.00001 -0.00002 1.87776 A90 1.87288 0.00000 0.00000 -0.00001 0.00000 1.87287 A91 1.95877 0.00000 -0.00008 0.00002 -0.00006 1.95871 A92 1.95508 0.00001 -0.00007 -0.00003 -0.00010 1.95498 A93 1.86304 0.00000 0.00005 0.00000 0.00005 1.86309 A94 1.89256 -0.00001 -0.00002 -0.00002 -0.00004 1.89253 A95 1.91748 0.00000 0.00012 0.00003 0.00015 1.91762 A96 2.13843 0.00001 0.00004 0.00000 0.00004 2.13847 A97 2.02754 -0.00001 -0.00005 0.00001 -0.00004 2.02750 A98 2.11577 0.00000 0.00001 -0.00001 0.00000 2.11578 A99 2.07719 0.00000 0.00000 0.00000 0.00000 2.07720 A100 2.09446 0.00000 0.00001 -0.00001 -0.00001 2.09446 A101 2.11153 0.00000 -0.00001 0.00001 0.00000 2.11153 A102 2.05424 0.00002 0.00021 0.00001 0.00022 2.05446 A103 2.13078 -0.00002 -0.00020 -0.00004 -0.00023 2.13055 A104 2.09408 0.00001 -0.00001 0.00001 0.00000 2.09408 A105 2.08290 0.00000 -0.00001 0.00000 -0.00001 2.08290 A106 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A107 2.10312 0.00000 0.00001 0.00000 0.00001 2.10314 A108 2.12922 0.00000 0.00001 0.00000 0.00001 2.12922 A109 2.01808 0.00000 0.00003 0.00000 0.00004 2.01812 A110 2.13588 0.00000 -0.00005 0.00000 -0.00004 2.13584 A111 2.06711 0.00000 -0.00001 0.00000 -0.00001 2.06710 A112 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A113 2.09567 0.00000 0.00001 0.00000 0.00001 2.09568 A114 2.12402 0.00002 0.00011 0.00006 0.00018 2.12420 A115 2.04419 -0.00002 -0.00013 -0.00006 -0.00018 2.04401 A116 2.11418 0.00000 0.00001 -0.00001 0.00000 2.11418 A117 2.07941 0.00000 -0.00001 0.00000 -0.00002 2.07940 A118 2.09224 0.00000 0.00002 -0.00001 0.00001 2.09226 A119 2.11151 0.00000 -0.00001 0.00001 0.00000 2.11152 A120 2.07259 0.00002 0.00035 0.00009 0.00044 2.07303 A121 2.11800 -0.00003 -0.00037 -0.00010 -0.00047 2.11753 A122 2.09257 0.00001 0.00002 0.00002 0.00004 2.09261 A123 2.08214 0.00000 0.00001 0.00000 0.00001 2.08215 A124 2.09755 0.00000 -0.00001 0.00000 -0.00001 2.09753 A125 2.10350 0.00000 0.00001 0.00000 0.00000 2.10350 A126 2.13158 -0.00001 -0.00001 -0.00002 -0.00004 2.13154 A127 2.01687 0.00000 0.00003 -0.00002 0.00001 2.01688 A128 2.13472 0.00001 -0.00002 0.00004 0.00003 2.13475 A129 2.06637 0.00000 -0.00001 0.00001 0.00000 2.06637 A130 2.12038 0.00000 0.00000 -0.00001 -0.00001 2.12037 A131 2.09644 0.00000 0.00001 0.00000 0.00001 2.09644 D1 0.01556 0.00000 0.00009 0.00022 0.00030 0.01586 D2 -3.13808 0.00000 -0.00012 -0.00001 -0.00012 -3.13821 D3 -3.11999 0.00001 0.00026 0.00048 0.00074 -3.11925 D4 0.00956 0.00000 0.00006 0.00026 0.00031 0.00987 D5 -0.02415 0.00000 0.00005 -0.00037 -0.00032 -0.02446 D6 3.11620 -0.00001 0.00007 -0.00031 -0.00024 3.11596 D7 3.11115 -0.00001 -0.00013 -0.00064 -0.00078 3.11037 D8 -0.03169 -0.00001 -0.00011 -0.00058 -0.00070 -0.03239 D9 3.03882 0.00002 0.00130 0.00166 0.00296 3.04178 D10 -0.09646 0.00002 0.00148 0.00194 0.00342 -0.09304 D11 0.00125 0.00000 -0.00014 0.00005 -0.00010 0.00116 D12 3.13574 -0.00001 -0.00011 -0.00010 -0.00021 3.13552 D13 -3.12795 0.00000 0.00007 0.00028 0.00035 -3.12760 D14 0.00653 0.00000 0.00010 0.00013 0.00023 0.00676 D15 -0.00957 0.00000 0.00007 -0.00017 -0.00009 -0.00966 D16 3.13537 0.00001 0.00014 -0.00010 0.00004 3.13541 D17 3.13878 0.00001 0.00004 -0.00002 0.00002 3.13879 D18 0.00053 0.00001 0.00011 0.00005 0.00015 0.00069 D19 -3.13599 0.00001 -0.00007 0.00006 -0.00001 -3.13600 D20 0.00525 0.00001 -0.00010 0.00013 0.00004 0.00529 D21 -0.00159 0.00001 -0.00004 -0.00009 -0.00013 -0.00172 D22 3.13965 0.00000 -0.00006 -0.00002 -0.00008 3.13957 D23 0.00022 0.00000 0.00006 0.00000 0.00007 0.00029 D24 -3.13046 0.00000 0.00007 0.00011 0.00019 -3.13027 D25 3.13861 -0.00001 -0.00001 -0.00006 -0.00007 3.13854 D26 0.00793 0.00000 0.00001 0.00005 0.00005 0.00798 D27 0.00103 0.00002 -0.00005 -0.00001 -0.00006 0.00097 D28 -3.13731 0.00002 0.00001 0.00006 0.00007 -3.13724 D29 0.01666 0.00000 -0.00012 0.00026 0.00014 0.01680 D30 -3.12371 0.00000 -0.00014 0.00020 0.00006 -3.12364 D31 -3.13620 0.00000 -0.00013 0.00015 0.00002 -3.13618 D32 0.00662 0.00000 -0.00015 0.00009 -0.00006 0.00656 D33 3.07881 -0.00001 -0.00112 -0.00094 -0.00206 3.07675 D34 -0.05438 -0.00001 -0.00142 -0.00128 -0.00270 -0.05708 D35 -0.06405 -0.00001 -0.00110 -0.00088 -0.00198 -0.06604 D36 3.08595 -0.00001 -0.00140 -0.00122 -0.00262 3.08332 D37 0.21025 -0.00001 -0.00125 -0.00139 -0.00264 0.20761 D38 2.37558 -0.00006 -0.00177 -0.00194 -0.00371 2.37187 D39 -1.85134 -0.00005 -0.00159 -0.00189 -0.00348 -1.85482 D40 3.14153 -0.00001 -0.00001 -0.00001 -0.00002 3.14152 D41 0.00027 0.00000 0.00002 -0.00007 -0.00006 0.00021 D42 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14158 D43 -0.00031 0.00000 -0.00002 0.00006 0.00004 -0.00026 D44 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D45 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D46 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D47 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D48 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D49 3.14135 0.00000 0.00000 -0.00001 0.00000 3.14135 D50 -3.14148 0.00000 0.00000 0.00002 0.00003 -3.14145 D51 -0.00018 0.00000 0.00001 0.00002 0.00003 -0.00015 D52 -0.00012 0.00000 -0.00001 0.00006 0.00005 -0.00007 D53 3.14141 0.00000 -0.00001 0.00003 0.00002 3.14143 D54 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D55 -3.14095 0.00000 0.00000 -0.00001 -0.00001 -3.14096 D56 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D57 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D58 0.00020 0.00000 0.00001 -0.00001 -0.00001 0.00020 D59 -3.14118 0.00000 0.00001 -0.00002 -0.00001 -3.14119 D60 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D61 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D62 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D63 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D64 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00006 D65 -3.14131 0.00000 0.00000 0.00000 -0.00001 -3.14131 D66 3.14109 0.00000 0.00000 0.00001 0.00001 3.14110 D67 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00016 D68 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D69 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D70 -3.14139 0.00000 0.00000 0.00001 0.00000 -3.14139 D71 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D72 -3.11811 0.00000 -0.00012 -0.00008 -0.00020 -3.11831 D73 0.01645 0.00000 0.00013 0.00020 0.00033 0.01678 D74 3.12357 0.00000 0.00004 0.00005 0.00009 3.12366 D75 0.24536 0.00001 0.00138 0.00152 0.00290 0.24826 D76 -0.01021 -0.00001 -0.00024 -0.00026 -0.00050 -0.01071 D77 -2.88842 0.00001 0.00110 0.00121 0.00231 -2.88611 D78 0.00893 0.00000 0.00006 -0.00004 0.00002 0.00895 D79 -3.12792 0.00000 -0.00037 -0.00007 -0.00043 -3.12836 D80 -3.13620 -0.00001 0.00024 -0.00005 0.00019 -3.13601 D81 0.01013 0.00000 -0.00019 -0.00008 -0.00027 0.00987 D82 0.00510 0.00000 -0.00001 0.00000 -0.00001 0.00509 D83 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D84 -3.13216 0.00000 -0.00023 0.00002 -0.00021 -3.13237 D85 0.00579 0.00000 -0.00023 0.00002 -0.00021 0.00558 D86 -0.01585 0.00000 0.00004 -0.00007 -0.00003 -0.01588 D87 3.12193 0.00000 0.00023 -0.00008 0.00015 3.12208 D88 -0.01922 0.00000 -0.00006 0.00005 -0.00001 -0.01923 D89 3.03679 0.00000 0.00009 0.00013 0.00022 3.03701 D90 3.11644 0.00000 0.00047 0.00009 0.00056 3.11700 D91 -0.11074 0.00000 0.00062 0.00017 0.00079 -0.10995 D92 -0.00009 0.00000 0.00026 0.00021 0.00046 0.00037 D93 2.85967 -0.00002 -0.00110 -0.00136 -0.00246 2.85721 D94 -3.13635 0.00001 -0.00022 0.00017 -0.00005 -3.13640 D95 -0.27659 -0.00002 -0.00158 -0.00139 -0.00297 -0.27957 D96 -0.00793 0.00000 -0.00002 0.00002 -0.00001 -0.00793 D97 3.13604 0.00000 -0.00003 0.00001 -0.00002 3.13602 D98 3.13732 0.00000 -0.00003 0.00002 -0.00001 3.13731 D99 -0.00190 0.00000 -0.00003 0.00001 -0.00002 -0.00193 D100 0.01649 0.00000 0.00003 -0.00003 -0.00001 0.01648 D101 -3.14067 0.00000 0.00003 -0.00001 0.00002 -3.14065 D102 -3.03840 0.00000 -0.00014 -0.00010 -0.00024 -3.03864 D103 0.08763 0.00000 -0.00013 -0.00008 -0.00021 0.08742 D104 -1.27165 0.00000 -0.00010 0.00059 0.00050 -1.27115 D105 2.97230 0.00001 -0.00012 0.00054 0.00042 2.97272 D106 0.80048 0.00000 -0.00005 0.00054 0.00049 0.80098 D107 1.77852 0.00000 0.00007 0.00067 0.00075 1.77927 D108 -0.26072 0.00000 0.00005 0.00062 0.00067 -0.26005 D109 -2.43253 0.00000 0.00013 0.00062 0.00074 -2.43179 D110 -0.00311 0.00000 0.00002 0.00000 0.00002 -0.00310 D111 -3.12916 0.00000 0.00001 -0.00002 -0.00001 -3.12917 D112 3.13611 0.00000 0.00002 0.00001 0.00003 3.13614 D113 0.01006 0.00000 0.00001 -0.00001 0.00000 0.01006 D114 -0.26514 0.00000 -0.00018 -0.00027 -0.00045 -0.26559 D115 -3.08377 0.00003 0.00140 0.00151 0.00292 -3.08085 D116 -2.10362 -0.00001 -0.00031 -0.00025 -0.00056 -2.10418 D117 1.36094 0.00001 0.00127 0.00154 0.00281 1.36374 D118 1.55024 0.00001 -0.00001 -0.00045 -0.00046 1.54978 D119 -1.26839 0.00003 0.00157 0.00134 0.00291 -1.26548 D120 2.93730 -0.00001 -0.00014 -0.00010 -0.00025 2.93705 D121 -0.30137 -0.00001 -0.00008 -0.00031 -0.00039 -0.30177 D122 -1.59022 0.00001 -0.00010 -0.00017 -0.00027 -1.59048 D123 1.45430 0.00001 -0.00003 -0.00038 -0.00041 1.45388 D124 1.05183 -0.00001 -0.00033 0.00014 -0.00019 1.05163 D125 -2.18685 -0.00001 -0.00027 -0.00007 -0.00034 -2.18718 D126 2.92861 0.00001 0.00089 0.00053 0.00142 2.93003 D127 -0.20487 0.00000 0.00014 -0.00008 0.00006 -0.20481 D128 1.20488 -0.00002 0.00067 0.00045 0.00112 1.20600 D129 -1.92860 -0.00003 -0.00008 -0.00016 -0.00024 -1.92884 D130 -1.46726 0.00002 0.00115 0.00047 0.00162 -1.46564 D131 1.68245 0.00001 0.00039 -0.00014 0.00026 1.68271 D132 -2.95298 0.00001 0.00024 0.00001 0.00025 -2.95273 D133 1.11251 0.00001 0.00061 -0.00002 0.00058 1.11310 D134 -0.84641 0.00000 0.00031 -0.00004 0.00027 -0.84614 D135 -3.06410 0.00000 0.00069 -0.00008 0.00061 -3.06350 D136 1.16112 0.00000 0.00033 -0.00002 0.00031 1.16143 D137 -1.05658 0.00000 0.00070 -0.00005 0.00064 -1.05593 D138 -0.71748 0.00000 0.00010 0.00000 0.00010 -0.71737 D139 -2.76326 -0.00001 0.00013 0.00001 0.00015 -2.76311 D140 1.45191 -0.00001 0.00018 0.00003 0.00020 1.45212 D141 1.50464 0.00000 -0.00026 0.00005 -0.00021 1.50443 D142 -0.54114 0.00000 -0.00023 0.00006 -0.00016 -0.54130 D143 -2.60915 0.00000 -0.00018 0.00007 -0.00011 -2.60926 D144 -0.68896 0.00000 -0.00015 0.00005 -0.00009 -0.68905 D145 1.35236 0.00000 -0.00013 0.00006 -0.00007 1.35229 D146 -2.76419 0.00000 -0.00009 0.00010 0.00001 -2.76418 D147 -2.89226 0.00000 0.00013 0.00001 0.00014 -2.89212 D148 -0.85094 0.00000 0.00014 0.00002 0.00016 -0.85078 D149 1.31569 0.00001 0.00019 0.00005 0.00024 1.31593 D150 -2.56895 0.00000 -0.00004 0.00006 0.00002 -2.56893 D151 0.62981 0.00000 0.00002 0.00001 0.00004 0.62985 D152 -0.38520 0.00000 -0.00006 0.00008 0.00003 -0.38518 D153 2.81355 0.00000 0.00001 0.00004 0.00005 2.81360 D154 1.63995 0.00000 0.00004 0.00006 0.00010 1.64005 D155 -1.44447 0.00000 0.00010 0.00001 0.00012 -1.44436 D156 -2.70195 0.00001 0.00035 0.00037 0.00072 -2.70123 D157 0.48201 0.00001 0.00046 0.00036 0.00082 0.48283 D158 1.51766 0.00000 0.00040 0.00041 0.00081 1.51847 D159 -1.58157 0.00000 0.00051 0.00040 0.00090 -1.58066 D160 -0.51245 0.00001 0.00029 0.00040 0.00069 -0.51176 D161 2.67151 0.00001 0.00039 0.00039 0.00079 2.67230 D162 -3.06946 0.00000 0.00016 -0.00006 0.00009 -3.06937 D163 0.07057 0.00000 0.00015 -0.00006 0.00009 0.07066 D164 0.01213 0.00000 0.00008 -0.00001 0.00007 0.01220 D165 -3.13103 0.00000 0.00008 -0.00001 0.00007 -3.13096 D166 -0.16510 0.00000 -0.00008 -0.00014 -0.00023 -0.16533 D167 3.07145 0.00000 -0.00014 0.00006 -0.00007 3.07138 D168 3.03286 0.00000 -0.00002 -0.00019 -0.00021 3.03265 D169 -0.01378 0.00000 -0.00007 0.00002 -0.00005 -0.01383 D170 -0.00119 0.00000 -0.00003 -0.00001 -0.00003 -0.00122 D171 -3.13992 0.00000 -0.00003 0.00000 -0.00003 -3.13994 D172 -3.14120 0.00000 -0.00002 -0.00001 -0.00003 -3.14123 D173 0.00325 0.00000 -0.00003 0.00000 -0.00002 0.00323 D174 -3.03795 0.00000 -0.00008 0.00021 0.00013 -3.03781 D175 0.10645 0.00000 -0.00013 0.00026 0.00013 0.10658 D176 0.00441 0.00000 0.00000 0.00000 0.00000 0.00440 D177 -3.13438 0.00000 -0.00005 0.00004 -0.00001 -3.13439 D178 -0.00767 0.00000 -0.00004 0.00002 -0.00002 -0.00769 D179 3.14109 0.00000 -0.00008 0.00003 -0.00004 3.14105 D180 3.13105 0.00000 -0.00004 0.00001 -0.00003 3.13102 D181 -0.00337 0.00000 -0.00007 0.00003 -0.00005 -0.00342 D182 0.00632 0.00000 0.00006 -0.00002 0.00004 0.00636 D183 3.14085 0.00000 0.00009 -0.00003 0.00006 3.14091 D184 -3.13827 0.00000 0.00011 -0.00006 0.00004 -3.13822 D185 -0.00374 0.00000 0.00014 -0.00008 0.00007 -0.00367 D186 -3.08130 0.00000 0.00017 0.00000 0.00018 -3.08112 D187 0.05452 0.00000 0.00015 0.00001 0.00017 0.05468 D188 0.01624 0.00000 0.00006 0.00001 0.00007 0.01631 D189 -3.13113 0.00000 0.00004 0.00002 0.00006 -3.13107 D190 -0.05124 -0.00001 -0.00093 -0.00060 -0.00153 -0.05276 D191 3.08237 0.00000 -0.00019 0.00000 -0.00019 3.08218 D192 3.13247 -0.00001 -0.00083 -0.00061 -0.00144 3.13104 D193 -0.01711 0.00000 -0.00009 -0.00001 -0.00010 -0.01721 D194 -0.00583 0.00000 0.00002 0.00000 0.00003 -0.00580 D195 3.13806 0.00000 0.00001 0.00002 0.00002 3.13808 D196 -3.14158 0.00000 0.00004 -0.00001 0.00004 -3.14154 D197 0.00231 0.00000 0.00003 0.00001 0.00004 0.00235 D198 3.14101 0.00001 0.00079 0.00060 0.00140 -3.14078 D199 0.00430 0.00001 0.00072 0.00058 0.00131 0.00560 D200 0.00763 0.00000 0.00003 -0.00001 0.00002 0.00765 D201 -3.12909 0.00000 -0.00004 -0.00003 -0.00007 -3.12916 D202 -0.00322 0.00000 -0.00007 -0.00003 -0.00010 -0.00332 D203 3.14057 0.00000 -0.00006 -0.00001 -0.00006 3.14051 D204 3.13607 0.00000 -0.00006 -0.00004 -0.00010 3.13597 D205 -0.00333 0.00000 -0.00004 -0.00002 -0.00006 -0.00339 D206 0.00255 0.00000 0.00005 0.00003 0.00008 0.00263 D207 -3.14122 0.00000 0.00003 0.00001 0.00004 -3.14117 D208 3.13894 0.00000 0.00012 0.00005 0.00017 3.13911 D209 -0.00483 0.00000 0.00011 0.00003 0.00014 -0.00469 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011637 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-6.710686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140672 0.121853 -0.185414 2 6 0 2.494462 -0.261617 -0.145454 3 6 0 3.546702 0.652477 -0.139515 4 6 0 3.212837 2.048071 -0.174856 5 6 0 1.871447 2.461640 -0.225452 6 6 0 0.818294 1.551436 -0.243106 7 1 0 2.702284 -1.324519 -0.106448 8 1 0 1.680840 3.527148 -0.261256 9 8 0 4.138519 2.986044 -0.165372 10 1 0 5.037124 2.562967 -0.132523 11 8 0 0.230263 -0.800772 -0.162413 12 6 0 4.922357 0.275580 -0.091962 13 6 0 7.063251 0.296374 -0.029947 14 6 0 6.640979 -1.034194 -0.015592 15 6 0 8.423459 0.594530 0.003601 16 6 0 7.499344 -2.113471 0.030706 17 6 0 9.306019 -0.475732 0.050587 18 1 0 8.770034 1.621548 -0.007104 19 6 0 8.855816 -1.803461 0.063915 20 1 0 7.137888 -3.134928 0.040066 21 1 0 10.373184 -0.282491 0.077523 22 1 0 9.581340 -2.608972 0.100663 23 6 0 -0.517722 2.015047 -0.316444 24 6 0 -2.142784 3.485460 -0.346756 25 6 0 -2.685223 2.202752 -0.425159 26 6 0 -2.909624 4.628532 -0.328218 27 6 0 -4.064592 2.001265 -0.501303 28 6 0 -4.293327 4.432595 -0.387177 29 1 0 -2.468358 5.616012 -0.268221 30 6 0 -4.851311 3.155157 -0.469422 31 1 0 -4.949580 5.295451 -0.370744 32 1 0 -5.931819 3.057259 -0.524612 33 7 0 5.938985 1.103872 -0.078857 34 8 0 -0.778067 3.360351 -0.291788 35 8 0 5.267147 -1.040270 -0.055366 36 30 0 -1.726352 -0.612864 -0.052347 37 7 0 -1.650169 1.301406 -0.404800 38 6 0 -4.645606 0.630155 -0.719566 39 1 0 -4.471906 0.320610 -1.757725 40 1 0 -5.736191 0.660130 -0.576464 41 7 0 -4.049947 -0.430647 0.126092 42 6 0 -4.480894 -1.758021 -0.321744 43 1 0 -5.545549 -1.769681 -0.592536 44 1 0 -4.359896 -2.456837 0.513429 45 6 0 -4.288658 -0.219938 1.552854 46 1 0 -4.185991 0.853603 1.745418 47 1 0 -5.310181 -0.498746 1.849286 48 6 0 -3.642159 -2.271424 -1.473065 49 6 0 -4.162272 -3.080620 -2.471444 50 7 0 -2.338544 -1.955612 -1.442324 51 6 0 -3.307815 -3.581651 -3.446773 52 1 0 -5.221055 -3.315298 -2.482754 53 6 0 -1.511171 -2.437127 -2.378487 54 6 0 -1.957425 -3.259670 -3.399250 55 1 0 -3.695325 -4.215478 -4.237557 56 1 0 -0.471243 -2.142738 -2.282125 57 1 0 -1.260596 -3.631279 -4.140986 58 6 0 -3.283660 -0.958776 2.411690 59 6 0 -3.577196 -1.339917 3.713898 60 7 0 -2.074425 -1.187359 1.878007 61 6 0 -2.591577 -1.950559 4.478264 62 1 0 -4.564907 -1.153876 4.121722 63 6 0 -1.120210 -1.775664 2.612824 64 6 0 -1.337955 -2.172059 3.920521 65 1 0 -2.801665 -2.252354 5.499080 66 1 0 -0.165897 -1.915628 2.115531 67 1 0 -0.542932 -2.644572 4.484913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243924 0.0424343 0.0387041 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.8474615584 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000196 -0.000005 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85939386 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875489D+02 **** Warning!!: The largest beta MO coefficient is 0.23875489D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 46 NMult 42 NNew 4 Iteration 9 Dimension 48 NMult 46 NNew 2 Iteration 10 Dimension 50 NMult 48 NNew 2 Iteration 11 Dimension 52 NMult 50 NNew 2 Iteration 12 Dimension 54 NMult 52 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9084 -1.2324 0.0981 5.1703 0.3240 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1701 0.1225 -0.0099 0.0440 0.3124 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0597 0.1466 1.3631 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2452 0.6239 0.0367 -0.0353 0.0621 -0.0775 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -10.7191 -40.9119 8.4422 -14.3963 91.14 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -80.5387 127.7733 -94.5559 -15.7737 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3245 -0.1510 -0.0010 0.4766 0.3177 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4323 eV 865.61 nm f=0.0000 =2.000 159A ->160A 0.67577 159A ->161A 0.15039 159B ->160B -0.67577 159B ->161B -0.15039 159A <-160A 0.13267 159B <-160B -0.13267 Excited State 2: 3.000-A 2.5410 eV 487.93 nm f=0.0000 =2.000 153A ->160A -0.13572 156A ->160A -0.22435 158A ->160A 0.51737 158A ->161A 0.12229 158A ->165A -0.17742 159A ->170A 0.21450 153B ->160B 0.13572 156B ->160B 0.22435 158B ->160B -0.51737 158B ->161B -0.12229 158B ->165B 0.17742 159B ->170B -0.21450 Excited State 3: 1.000-A 2.5577 eV 484.75 nm f=0.3240 =0.000 159A ->160A 0.68431 159A ->161A 0.12572 159B ->160B 0.68431 159B ->161B 0.12572 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76540010 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.22D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-05 Max=3.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.40D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.55D-06 Max=5.74D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.27D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.07D-07 Max=6.22D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.41D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-07 Max=1.43D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.52D-08 Max=4.54D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=8.03D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.06D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.47D-09 Max=1.92D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.06D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.15D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.70D-10 Max=9.37D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.79D-10 Max=7.87D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.60D-10 Max=2.96D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.40D-10 Max=8.10D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=8.02D-11 Max=5.57D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.93D-11 Max=3.47D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.05D-11 Max=1.82D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.47D-11 Max=1.64D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=8.89D-12 Max=8.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035626 -0.000190681 -0.000064823 2 6 -0.000005382 0.000060282 -0.000012527 3 6 -0.000088078 0.000078119 -0.000007320 4 6 -0.000051373 -0.000103897 0.000001754 5 6 -0.000082167 -0.000082116 0.000000761 6 6 0.000082126 0.000180749 0.000007088 7 1 0.000019103 -0.000013734 0.000000979 8 1 0.000031546 0.000021240 0.000004760 9 8 -0.008851554 0.004338965 -0.000165365 10 1 0.008938763 -0.004263791 0.000160755 11 8 0.000005290 0.000042376 0.000123059 12 6 0.000000764 -0.000151010 -0.000013004 13 6 -0.000085951 0.000092958 -0.000000400 14 6 -0.000029053 -0.000039825 -0.000004737 15 6 0.000030833 -0.000016717 0.000000043 16 6 0.000004399 -0.000007609 -0.000001247 17 6 -0.000006106 0.000010341 -0.000001241 18 1 0.000003604 -0.000000423 -0.000000333 19 6 -0.000000300 -0.000002410 -0.000001123 20 1 0.000000962 0.000001456 -0.000000663 21 1 -0.000000252 0.000004274 -0.000000829 22 1 -0.000001473 -0.000001883 -0.000001052 23 6 -0.000007651 -0.000099260 0.000009097 24 6 0.000117772 0.000001194 -0.000003098 25 6 0.000023566 0.000024176 -0.000014383 26 6 -0.000030842 0.000006580 0.000005147 27 6 -0.000034082 0.000008677 0.000004168 28 6 0.000004460 -0.000009445 0.000001443 29 1 -0.000006354 0.000001423 -0.000000502 30 6 -0.000005790 0.000006399 0.000006372 31 1 0.000005838 0.000006751 0.000001021 32 1 0.000001642 -0.000008170 0.000000595 33 7 0.000050968 -0.000008937 0.000015915 34 8 -0.000072661 0.000018733 0.000003999 35 8 0.000046151 0.000082673 0.000004666 36 30 0.000066673 -0.000057250 0.000031279 37 7 -0.000126718 0.000039943 -0.000058112 38 6 0.000017890 -0.000023334 0.000004937 39 1 0.000008902 0.000004280 0.000000100 40 1 0.000003074 0.000000273 -0.000002902 41 7 -0.000042031 -0.000033759 0.000030373 42 6 0.000020940 0.000065048 0.000027853 43 1 -0.000004552 -0.000011199 -0.000006584 44 1 -0.000003736 -0.000004967 -0.000001106 45 6 0.000015702 0.000000589 -0.000056413 46 1 -0.000000637 0.000001033 0.000001783 47 1 -0.000001077 0.000000153 0.000012788 48 6 -0.000001341 -0.000009354 -0.000013306 49 6 0.000002525 0.000002724 -0.000005380 50 7 -0.000011991 0.000034349 0.000014883 51 6 -0.000000049 0.000001942 0.000000244 52 1 0.000000207 -0.000001990 0.000003888 53 6 0.000007866 0.000009973 -0.000011375 54 6 -0.000003559 -0.000000653 0.000001396 55 1 0.000000883 -0.000000665 0.000000356 56 1 0.000000151 -0.000005304 0.000005478 57 1 -0.000000543 0.000003788 -0.000002747 58 6 -0.000011629 -0.000002681 0.000019304 59 6 0.000003920 -0.000003239 -0.000003467 60 7 0.000005778 0.000014540 -0.000048121 61 6 0.000004650 -0.000001973 -0.000000458 62 1 -0.000000269 0.000001076 -0.000001458 63 6 0.000012323 -0.000014938 -0.000000936 64 6 -0.000009029 0.000000900 0.000001484 65 1 0.000001529 -0.000000468 -0.000000151 66 1 -0.000000900 0.000005242 -0.000002044 67 1 0.000000702 -0.000001537 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.008938763 RMS 0.000986461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009905182 RMS 0.000485935 Search for a local minimum. Step number 12 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -7.82D-07 DEPred=-6.71D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00364 0.00866 0.01071 0.01158 0.01473 Eigenvalues --- 0.01549 0.01607 0.01653 0.01757 0.01801 Eigenvalues --- 0.01868 0.01891 0.01931 0.01972 0.02050 Eigenvalues --- 0.02057 0.02099 0.02112 0.02117 0.02118 Eigenvalues --- 0.02130 0.02138 0.02143 0.02151 0.02157 Eigenvalues --- 0.02162 0.02165 0.02171 0.02175 0.02185 Eigenvalues --- 0.02199 0.02218 0.02224 0.02228 0.02230 Eigenvalues --- 0.02238 0.02240 0.02241 0.02242 0.02247 Eigenvalues --- 0.02252 0.02257 0.02259 0.02263 0.02266 Eigenvalues --- 0.02280 0.02291 0.02347 0.02349 0.02395 Eigenvalues --- 0.02399 0.02531 0.02670 0.03011 0.03250 Eigenvalues --- 0.03622 0.04718 0.04885 0.05062 0.06513 Eigenvalues --- 0.06590 0.07087 0.07290 0.07841 0.08849 Eigenvalues --- 0.09843 0.09965 0.10133 0.10269 0.11344 Eigenvalues --- 0.12753 0.13035 0.13629 0.14614 0.14782 Eigenvalues --- 0.15281 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16018 0.16295 0.16906 0.16986 0.18035 Eigenvalues --- 0.20389 0.20655 0.21655 0.21998 0.22000 Eigenvalues --- 0.22008 0.22048 0.22192 0.22355 0.22531 Eigenvalues --- 0.22616 0.22669 0.23186 0.23538 0.24061 Eigenvalues --- 0.24184 0.24422 0.24534 0.24549 0.24600 Eigenvalues --- 0.24978 0.24994 0.25011 0.25969 0.26646 Eigenvalues --- 0.28615 0.29579 0.29990 0.30683 0.32389 Eigenvalues --- 0.33011 0.33612 0.33685 0.33807 0.34088 Eigenvalues --- 0.34190 0.34204 0.34783 0.35279 0.35319 Eigenvalues --- 0.35335 0.35349 0.35392 0.35393 0.35424 Eigenvalues --- 0.35429 0.35431 0.35447 0.35486 0.35524 Eigenvalues --- 0.35576 0.35578 0.35580 0.35600 0.35613 Eigenvalues --- 0.35736 0.35847 0.37283 0.38710 0.39454 Eigenvalues --- 0.40390 0.40551 0.41455 0.42283 0.43248 Eigenvalues --- 0.43289 0.43428 0.43553 0.44004 0.44129 Eigenvalues --- 0.44164 0.44518 0.45008 0.45294 0.45944 Eigenvalues --- 0.46695 0.46965 0.47219 0.47491 0.47523 Eigenvalues --- 0.48044 0.48074 0.48107 0.48385 0.48493 Eigenvalues --- 0.48918 0.49189 0.51299 0.51574 0.52133 Eigenvalues --- 0.53743 0.55177 0.55456 0.55896 0.56240 Eigenvalues --- 0.61526 0.65243 0.70245 0.919211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.31219723D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01685 -1.19164 -0.08435 0.14336 0.11579 Iteration 1 RMS(Cart)= 0.00239349 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66002 -0.00003 -0.00005 -0.00001 -0.00006 2.65996 R2 2.77150 0.00011 0.00003 0.00008 0.00011 2.77162 R3 2.44981 -0.00004 0.00006 -0.00007 -0.00001 2.44980 R4 2.63399 -0.00004 -0.00008 0.00002 -0.00007 2.63392 R5 2.04795 0.00002 0.00004 0.00000 0.00003 2.04799 R6 2.71253 -0.00006 0.00012 -0.00010 0.00002 2.71255 R7 2.69691 0.00003 -0.00012 0.00012 -0.00001 2.69690 R8 2.65433 -0.00001 -0.00010 0.00005 -0.00005 2.65428 R9 2.49041 0.00011 0.00001 0.00005 0.00006 2.49046 R10 2.63067 -0.00006 0.00002 -0.00007 -0.00005 2.63061 R11 2.04660 0.00002 0.00004 -0.00001 0.00003 2.04663 R12 2.67598 0.00003 -0.00008 0.00007 -0.00001 2.67598 R13 1.87794 0.00991 0.00000 0.00000 0.00000 1.87794 R14 3.72030 0.00000 -0.00020 0.00006 -0.00014 3.72015 R15 2.47819 0.00002 0.00002 0.00001 0.00003 2.47822 R16 2.57147 -0.00006 0.00010 -0.00010 0.00000 2.57147 R17 2.63813 0.00003 0.00003 0.00001 0.00004 2.63817 R18 2.63221 0.00003 -0.00002 0.00004 0.00002 2.63223 R19 2.61740 -0.00007 -0.00010 0.00002 -0.00008 2.61732 R20 2.60739 0.00001 0.00000 0.00001 0.00001 2.60740 R21 2.59728 -0.00003 -0.00009 0.00003 -0.00007 2.59721 R22 2.62297 -0.00001 0.00001 -0.00002 0.00000 2.62296 R23 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R24 2.63020 0.00000 0.00000 0.00001 0.00000 2.63020 R25 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R26 2.64948 0.00001 -0.00002 0.00001 -0.00001 2.64947 R27 2.05008 0.00000 0.00000 0.00001 0.00000 2.05008 R28 2.04979 0.00000 0.00000 0.00000 0.00000 2.04980 R29 2.58984 0.00003 -0.00010 0.00003 -0.00007 2.58977 R30 2.53500 0.00001 0.00017 -0.00003 0.00014 2.53514 R31 2.63597 0.00001 0.00001 -0.00002 -0.00001 2.63596 R32 2.60138 0.00003 -0.00006 0.00004 -0.00001 2.60137 R33 2.59184 -0.00006 0.00004 -0.00005 -0.00001 2.59183 R34 2.63822 0.00001 -0.00003 0.00003 0.00000 2.63822 R35 2.59394 -0.00002 -0.00009 0.00007 -0.00002 2.59392 R36 2.64325 0.00000 0.00002 -0.00001 0.00001 2.64327 R37 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R38 2.63981 -0.00001 0.00002 -0.00002 0.00000 2.63982 R39 2.84412 0.00001 0.00001 -0.00003 -0.00002 2.84410 R40 2.63883 0.00000 -0.00004 0.00002 -0.00002 2.63881 R41 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R42 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R43 3.68107 0.00002 -0.00009 0.00016 0.00007 3.68114 R44 3.83097 -0.00003 0.00004 -0.00003 0.00001 3.83098 R45 3.86238 -0.00005 -0.00016 -0.00015 -0.00030 3.86208 R46 2.07333 0.00000 0.00000 -0.00001 0.00000 2.07333 R47 2.07934 0.00000 -0.00001 0.00000 -0.00001 2.07934 R48 2.79989 0.00000 0.00000 -0.00001 -0.00001 2.79988 R49 2.76972 -0.00004 -0.00002 -0.00005 -0.00007 2.76965 R50 2.76251 -0.00003 0.00002 -0.00005 -0.00003 2.76248 R51 2.07608 0.00001 0.00001 0.00000 0.00001 2.07610 R52 2.07052 0.00000 0.00000 0.00001 0.00000 2.07052 R53 2.86130 0.00001 0.00000 0.00001 0.00001 2.86130 R54 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R55 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 R56 2.86186 0.00001 -0.00003 0.00002 -0.00001 2.86185 R57 2.61990 0.00000 0.00001 -0.00001 0.00000 2.61990 R58 2.53540 0.00000 -0.00002 0.00000 -0.00002 2.53538 R59 2.62692 0.00000 -0.00001 0.00000 -0.00001 2.62691 R60 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R61 2.53026 0.00001 0.00000 0.00000 0.00000 2.53026 R62 2.62494 0.00000 0.00001 0.00000 0.00000 2.62494 R63 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R64 2.61690 0.00000 0.00000 0.00000 0.00000 2.61690 R65 2.05051 0.00000 0.00000 0.00000 0.00000 2.05050 R66 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R67 2.62337 -0.00001 -0.00001 -0.00001 -0.00002 2.62335 R68 2.53485 0.00001 -0.00001 0.00001 0.00000 2.53485 R69 2.62433 0.00000 0.00000 0.00001 0.00001 2.62434 R70 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R71 2.53293 0.00001 0.00001 0.00001 0.00002 2.53294 R72 2.62645 0.00000 0.00000 -0.00001 -0.00001 2.62644 R73 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R74 2.61480 0.00000 0.00001 0.00000 0.00001 2.61482 R75 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R76 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 2.06925 -0.00003 -0.00008 0.00002 -0.00006 2.06919 A2 2.07262 0.00005 0.00007 -0.00002 0.00006 2.07268 A3 2.14130 -0.00002 0.00001 -0.00001 0.00000 2.14130 A4 2.15018 -0.00001 0.00020 -0.00010 0.00010 2.15028 A5 2.04052 0.00002 -0.00030 0.00018 -0.00012 2.04040 A6 2.09241 -0.00001 0.00010 -0.00008 0.00001 2.09243 A7 2.05096 0.00004 -0.00009 0.00006 -0.00003 2.05093 A8 2.15871 0.00000 0.00022 -0.00012 0.00010 2.15882 A9 2.07349 -0.00004 -0.00013 0.00006 -0.00007 2.07342 A10 2.10514 0.00000 -0.00012 0.00006 -0.00006 2.10509 A11 2.12756 -0.00002 0.00006 -0.00005 0.00002 2.12758 A12 2.05047 0.00002 0.00005 -0.00001 0.00004 2.05052 A13 2.12989 0.00000 0.00021 -0.00010 0.00011 2.13000 A14 2.04760 -0.00004 -0.00041 0.00013 -0.00029 2.04732 A15 2.10564 0.00004 0.00020 -0.00003 0.00017 2.10581 A16 2.06070 0.00000 -0.00012 0.00004 -0.00008 2.06062 A17 2.12768 -0.00003 0.00005 -0.00003 0.00002 2.12770 A18 2.09480 0.00003 0.00007 -0.00002 0.00006 2.09486 A19 1.90962 -0.00001 -0.00001 -0.00003 -0.00004 1.90959 A20 2.25366 0.00002 -0.00001 0.00009 0.00007 2.25373 A21 2.19049 -0.00007 -0.00006 0.00000 -0.00005 2.19044 A22 2.09498 0.00007 0.00006 0.00008 0.00014 2.09513 A23 1.99771 0.00000 0.00000 -0.00009 -0.00009 1.99762 A24 2.09341 -0.00002 0.00000 -0.00002 -0.00003 2.09338 A25 1.88651 0.00000 0.00005 -0.00005 0.00000 1.88651 A26 2.30326 0.00002 -0.00005 0.00008 0.00003 2.30329 A27 2.16241 0.00001 0.00000 0.00000 0.00000 2.16241 A28 1.88206 -0.00001 0.00000 -0.00003 -0.00003 1.88203 A29 2.23871 0.00001 0.00000 0.00003 0.00003 2.23875 A30 2.04506 0.00001 0.00000 0.00002 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-0.01721 0.00000 -0.00006 0.00004 -0.00002 -0.01723 D194 -0.00580 0.00000 0.00001 0.00001 0.00002 -0.00578 D195 3.13808 0.00000 0.00002 0.00001 0.00003 3.13811 D196 -3.14154 0.00000 0.00001 0.00001 0.00002 -3.14152 D197 0.00235 0.00000 0.00001 0.00001 0.00002 0.00237 D198 -3.14078 0.00000 0.00099 0.00022 0.00122 -3.13956 D199 0.00560 0.00000 0.00094 0.00026 0.00120 0.00680 D200 0.00765 0.00000 0.00001 -0.00001 0.00000 0.00764 D201 -3.12916 0.00000 -0.00005 0.00003 -0.00002 -3.12918 D202 -0.00332 0.00000 -0.00006 0.00002 -0.00004 -0.00336 D203 3.14051 0.00000 -0.00003 0.00001 -0.00003 3.14048 D204 3.13597 0.00000 -0.00007 0.00002 -0.00004 3.13592 D205 -0.00339 0.00000 -0.00003 0.00000 -0.00003 -0.00342 D206 0.00263 0.00000 0.00005 -0.00002 0.00003 0.00266 D207 -3.14117 0.00000 0.00002 0.00000 0.00002 -3.14115 D208 3.13911 0.00000 0.00012 -0.00006 0.00005 3.13916 D209 -0.00469 0.00000 0.00008 -0.00005 0.00004 -0.00465 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012607 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-3.448602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140980 0.121647 -0.182531 2 6 0 2.494770 -0.261766 -0.143095 3 6 0 3.547056 0.652225 -0.138140 4 6 0 3.213235 2.047830 -0.173871 5 6 0 1.871847 2.461347 -0.224221 6 6 0 0.818626 1.551254 -0.241262 7 1 0 2.702504 -1.324672 -0.103246 8 1 0 1.681515 3.526905 -0.260541 9 8 0 4.138970 2.985802 -0.165160 10 1 0 5.037564 2.562679 -0.132628 11 8 0 0.230540 -0.800885 -0.157539 12 6 0 4.922734 0.275391 -0.090880 13 6 0 7.063666 0.296486 -0.029498 14 6 0 6.641571 -1.034152 -0.014478 15 6 0 8.423863 0.594807 0.003505 16 6 0 7.500099 -2.113298 0.031979 17 6 0 9.306572 -0.475324 0.050634 18 1 0 8.770321 1.621859 -0.007699 19 6 0 8.856544 -1.803102 0.064631 20 1 0 7.138790 -3.134802 0.041870 21 1 0 10.373718 -0.281918 0.077165 22 1 0 9.582165 -2.608522 0.101475 23 6 0 -0.517367 2.014870 -0.314917 24 6 0 -2.142370 3.485394 -0.345196 25 6 0 -2.684766 2.202777 -0.425307 26 6 0 -2.909152 4.628489 -0.326119 27 6 0 -4.064092 2.001493 -0.502730 28 6 0 -4.292828 4.432703 -0.386367 29 1 0 -2.467869 5.615877 -0.264765 30 6 0 -4.850797 3.155381 -0.470321 31 1 0 -4.949010 5.295607 -0.369585 32 1 0 -5.931258 3.057511 -0.526467 33 7 0 5.939308 1.103784 -0.078354 34 8 0 -0.777711 3.360118 -0.289235 35 8 0 5.267763 -1.040385 -0.053820 36 30 0 -1.726188 -0.612717 -0.051372 37 7 0 -1.649810 1.301327 -0.405215 38 6 0 -4.644854 0.630556 -0.722675 39 1 0 -4.469441 0.321578 -1.760713 40 1 0 -5.735667 0.660488 -0.581332 41 7 0 -4.050548 -0.430678 0.123384 42 6 0 -4.480621 -1.757799 -0.325919 43 1 0 -5.544839 -1.769453 -0.598457 44 1 0 -4.360909 -2.457121 0.509018 45 6 0 -4.291607 -0.220793 1.549857 46 1 0 -4.189230 0.852635 1.743214 47 1 0 -5.313603 -0.499766 1.844504 48 6 0 -3.639968 -2.270403 -1.476201 49 6 0 -4.158416 -3.078768 -2.476119 50 7 0 -2.336400 -1.954691 -1.442973 51 6 0 -3.302340 -3.579018 -3.450425 52 1 0 -5.217186 -3.313403 -2.489387 53 6 0 -1.507461 -2.435472 -2.378131 54 6 0 -1.952020 -3.257118 -3.400356 55 1 0 -3.688535 -4.212180 -4.242383 56 1 0 -0.467668 -2.141290 -2.279729 57 1 0 -1.253954 -3.628113 -4.141236 58 6 0 -3.287958 -0.960126 2.409833 59 6 0 -3.583710 -1.342958 3.711032 60 7 0 -2.077602 -1.187421 1.878145 61 6 0 -2.599170 -1.953951 4.476521 62 1 0 -4.572288 -1.157946 4.117219 63 6 0 -1.124404 -1.776049 2.614040 64 6 0 -1.344381 -2.174075 3.920875 65 1 0 -2.811002 -2.257084 5.496579 66 1 0 -0.169111 -1.914905 2.118321 67 1 0 -0.550150 -2.646787 4.486215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244008 0.0424285 0.0387013 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.7929606414 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000206 -0.000003 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85938703 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875494D+02 **** Warning!!: The largest beta MO coefficient is 0.23875494D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 50 NMult 48 NNew 2 Iteration 10 Dimension 52 NMult 50 NNew 2 Iteration 11 Dimension 54 NMult 52 NNew 2 Iteration 12 Dimension 56 NMult 54 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1= 3.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1=-2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9085 -1.2324 0.0987 5.1710 0.3240 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1701 0.1225 -0.0100 0.0440 0.3124 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0588 0.1462 1.3632 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2456 0.6238 0.0367 -0.0352 0.0618 -0.0771 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -11.0999 -40.9520 8.9281 -14.3746 91.14 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -79.3914 127.4399 -95.1573 -15.7029 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3246 -0.1510 -0.0010 0.4766 0.3177 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4322 eV 865.70 nm f=0.0000 =2.000 159A ->160A 0.67581 159A ->161A 0.15028 159B ->160B -0.67581 159B ->161B -0.15028 159A <-160A 0.13269 159B <-160B -0.13269 Excited State 2: 3.000-A 2.5411 eV 487.92 nm f=0.0000 =2.000 153A ->160A -0.13573 156A ->160A -0.22434 158A ->160A 0.51744 158A ->161A 0.12222 158A ->165A -0.17747 159A ->170A 0.21443 153B ->160B 0.13573 156B ->160B 0.22434 158B ->160B -0.51744 158B ->161B -0.12222 158B ->165B 0.17747 159B ->170B -0.21443 Excited State 3: 1.000-A 2.5575 eV 484.79 nm f=0.3240 =0.000 159A ->160A 0.68434 159A ->161A 0.12561 159B ->160B 0.68434 159B ->161B 0.12561 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76540074 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-05 Max=3.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.40D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.55D-06 Max=5.74D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.27D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.07D-07 Max=6.22D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.41D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-07 Max=1.43D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.51D-08 Max=4.54D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=8.02D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.07D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.47D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.05D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.12D-09 Max=8.21D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.31D-10 Max=7.83D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.37D-10 Max=7.45D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.49D-10 Max=3.27D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.38D-10 Max=9.03D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.97D-11 Max=5.53D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.87D-11 Max=3.28D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.94D-11 Max=1.64D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.31D-11 Max=1.51D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=8.24D-12 Max=8.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023385 -0.000119427 -0.000045677 2 6 -0.000008501 -0.000007230 -0.000008842 3 6 -0.000066233 0.000106756 -0.000002669 4 6 -0.000013042 -0.000116661 -0.000002749 5 6 -0.000070117 -0.000016931 0.000002966 6 6 0.000080505 0.000125857 0.000010672 7 1 0.000025755 -0.000003999 0.000001171 8 1 0.000005665 0.000007992 0.000004423 9 8 -0.008902874 0.004323085 -0.000167407 10 1 0.008949009 -0.004267464 0.000167235 11 8 0.000001937 0.000042697 0.000086546 12 6 0.000043778 -0.000157258 0.000002340 13 6 -0.000060682 0.000062110 0.000002619 14 6 -0.000011651 -0.000016320 -0.000003113 15 6 0.000023880 -0.000013890 0.000000801 16 6 0.000004181 -0.000007798 -0.000001371 17 6 -0.000006209 0.000014670 -0.000001008 18 1 0.000003295 0.000000412 -0.000000678 19 6 -0.000006246 -0.000006156 -0.000000769 20 1 -0.000000191 0.000001606 -0.000000736 21 1 -0.000000495 0.000002481 -0.000001178 22 1 -0.000000085 -0.000000121 -0.000001070 23 6 -0.000054318 -0.000106733 -0.000012361 24 6 0.000137513 -0.000026390 -0.000006029 25 6 -0.000004920 0.000041553 -0.000028154 26 6 -0.000040676 0.000009775 0.000006359 27 6 -0.000033177 -0.000002499 0.000006168 28 6 0.000018795 0.000001039 0.000002497 29 1 -0.000006144 0.000002004 -0.000000800 30 6 -0.000008096 -0.000011393 0.000003078 31 1 0.000002396 0.000004154 0.000000709 32 1 0.000001118 -0.000001653 0.000001023 33 7 0.000029532 0.000005150 -0.000000489 34 8 -0.000058779 0.000057806 0.000001372 35 8 -0.000000719 0.000069694 -0.000003399 36 30 0.000025031 -0.000040585 0.000003922 37 7 -0.000056615 0.000041288 0.000004632 38 6 0.000020507 -0.000018036 0.000004647 39 1 0.000006293 0.000003619 -0.000000581 40 1 0.000001810 0.000000080 -0.000001078 41 7 -0.000035741 -0.000023080 0.000028796 42 6 0.000013882 0.000046275 0.000018986 43 1 -0.000003431 -0.000008436 -0.000004543 44 1 -0.000002406 -0.000003781 -0.000001099 45 6 0.000011407 -0.000002283 -0.000046923 46 1 -0.000001520 0.000000878 0.000002173 47 1 -0.000001090 -0.000001267 0.000010499 48 6 -0.000004693 -0.000005222 -0.000007318 49 6 0.000000158 0.000004519 -0.000001377 50 7 0.000006058 0.000020645 0.000010821 51 6 0.000001500 0.000001086 -0.000000240 52 1 0.000000506 -0.000001848 0.000002205 53 6 0.000000874 0.000002928 -0.000011196 54 6 -0.000002930 -0.000000419 0.000001041 55 1 0.000000755 -0.000000180 0.000000038 56 1 -0.000000038 -0.000003903 0.000004046 57 1 -0.000000517 0.000002596 -0.000002049 58 6 -0.000006056 0.000007416 0.000008051 59 6 0.000000641 0.000002166 -0.000003002 60 7 0.000027400 -0.000012952 -0.000039557 61 6 0.000003411 -0.000001769 -0.000000178 62 1 0.000000412 0.000000558 -0.000000064 63 6 0.000001447 -0.000010455 0.000008654 64 6 -0.000005307 0.000002991 0.000001818 65 1 0.000001463 -0.000000109 0.000000067 66 1 -0.000001311 0.000002444 -0.000001510 67 1 0.000000514 -0.000002082 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.008949009 RMS 0.000988730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009916127 RMS 0.000486357 Search for a local minimum. Step number 13 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -6.46D-07 DEPred=-3.45D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.27D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00280 0.00838 0.01075 0.01157 0.01474 Eigenvalues --- 0.01526 0.01604 0.01650 0.01710 0.01780 Eigenvalues --- 0.01856 0.01876 0.01915 0.01970 0.02045 Eigenvalues --- 0.02058 0.02099 0.02112 0.02117 0.02118 Eigenvalues --- 0.02126 0.02138 0.02143 0.02151 0.02158 Eigenvalues --- 0.02162 0.02165 0.02171 0.02175 0.02185 Eigenvalues --- 0.02196 0.02218 0.02224 0.02228 0.02230 Eigenvalues --- 0.02238 0.02240 0.02241 0.02241 0.02247 Eigenvalues --- 0.02252 0.02257 0.02258 0.02261 0.02265 Eigenvalues --- 0.02280 0.02288 0.02346 0.02349 0.02393 Eigenvalues --- 0.02398 0.02533 0.02620 0.03008 0.03237 Eigenvalues --- 0.03685 0.04717 0.04885 0.05058 0.06502 Eigenvalues --- 0.06591 0.07089 0.07262 0.07825 0.08851 Eigenvalues --- 0.09849 0.09940 0.10116 0.10269 0.11360 Eigenvalues --- 0.12571 0.13007 0.13500 0.14389 0.14716 Eigenvalues --- 0.15275 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16018 0.16257 0.16911 0.16959 0.18045 Eigenvalues --- 0.19875 0.20477 0.21556 0.21999 0.22000 Eigenvalues --- 0.22009 0.22048 0.22194 0.22378 0.22600 Eigenvalues --- 0.22630 0.22719 0.23204 0.23543 0.24059 Eigenvalues --- 0.24194 0.24465 0.24545 0.24581 0.24630 Eigenvalues --- 0.24944 0.24988 0.25004 0.25169 0.26521 Eigenvalues --- 0.29119 0.29605 0.30013 0.30757 0.32419 Eigenvalues --- 0.33014 0.33611 0.33684 0.33806 0.34088 Eigenvalues --- 0.34190 0.34204 0.34788 0.35279 0.35321 Eigenvalues --- 0.35344 0.35392 0.35393 0.35422 0.35428 Eigenvalues --- 0.35430 0.35446 0.35483 0.35486 0.35529 Eigenvalues --- 0.35573 0.35578 0.35580 0.35601 0.35609 Eigenvalues --- 0.35712 0.35803 0.37274 0.38771 0.39499 Eigenvalues --- 0.40176 0.40555 0.41246 0.42341 0.43228 Eigenvalues --- 0.43291 0.43413 0.43555 0.43990 0.44011 Eigenvalues --- 0.44154 0.44348 0.44676 0.45323 0.45987 Eigenvalues --- 0.46705 0.46941 0.47224 0.47492 0.47524 Eigenvalues --- 0.48072 0.48088 0.48195 0.48358 0.48528 Eigenvalues --- 0.48958 0.49425 0.51415 0.51573 0.52229 Eigenvalues --- 0.53654 0.54674 0.55889 0.56014 0.56221 Eigenvalues --- 0.61820 0.63552 0.67687 0.906751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.25025010D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15691 -1.43281 -0.00548 0.33785 -0.05647 Iteration 1 RMS(Cart)= 0.00211983 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65996 -0.00001 -0.00011 0.00004 -0.00007 2.65989 R2 2.77162 0.00008 0.00032 -0.00004 0.00028 2.77190 R3 2.44980 -0.00003 -0.00010 0.00003 -0.00006 2.44973 R4 2.63392 -0.00002 -0.00006 0.00004 -0.00002 2.63391 R5 2.04799 0.00001 0.00005 -0.00002 0.00003 2.04802 R6 2.71255 -0.00005 -0.00010 -0.00004 -0.00014 2.71240 R7 2.69690 0.00003 0.00006 0.00003 0.00009 2.69699 R8 2.65428 0.00002 -0.00002 0.00006 0.00004 2.65432 R9 2.49046 0.00007 0.00015 -0.00003 0.00013 2.49059 R10 2.63061 -0.00005 -0.00016 0.00002 -0.00014 2.63047 R11 2.04663 0.00001 0.00004 -0.00002 0.00002 2.04666 R12 2.67598 0.00004 0.00003 0.00006 0.00009 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0.00002 -3.03872 D103 0.08731 0.00000 -0.00002 0.00003 0.00001 0.08732 D104 -1.27023 0.00000 0.00091 0.00006 0.00097 -1.26926 D105 2.97359 0.00000 0.00089 0.00009 0.00098 2.97458 D106 0.80182 0.00000 0.00079 0.00012 0.00091 0.80273 D107 1.78030 0.00000 0.00093 -0.00001 0.00092 1.78122 D108 -0.25906 0.00000 0.00091 0.00002 0.00093 -0.25813 D109 -2.43083 0.00000 0.00081 0.00005 0.00086 -2.42997 D110 -0.00310 0.00000 -0.00002 0.00004 0.00001 -0.00309 D111 -3.12917 0.00000 0.00000 0.00002 0.00002 -3.12915 D112 3.13614 0.00000 -0.00002 0.00002 0.00000 3.13615 D113 0.01007 0.00000 0.00001 0.00000 0.00001 0.01008 D114 -0.26581 0.00001 -0.00005 0.00017 0.00013 -0.26569 D115 -3.07813 0.00001 0.00177 0.00027 0.00204 -3.07609 D116 -2.10473 0.00000 -0.00037 0.00006 -0.00031 -2.10504 D117 1.36614 0.00000 0.00144 0.00016 0.00160 1.36774 D118 1.54957 0.00000 -0.00006 0.00007 0.00001 1.54958 D119 -1.26276 0.00000 0.00175 0.00017 0.00193 -1.26083 D120 2.93679 -0.00001 -0.00017 -0.00008 -0.00025 2.93654 D121 -0.30236 -0.00001 -0.00053 -0.00012 -0.00065 -0.30301 D122 -1.59054 0.00001 0.00008 -0.00004 0.00003 -1.59051 D123 1.45350 0.00001 -0.00028 -0.00009 -0.00037 1.45313 D124 1.05144 0.00001 -0.00009 -0.00002 -0.00012 1.05133 D125 -2.18771 0.00000 -0.00044 -0.00007 -0.00051 -2.18822 D126 2.93105 0.00000 0.00046 -0.00015 0.00031 2.93136 D127 -0.20500 0.00000 -0.00028 -0.00006 -0.00034 -0.20534 D128 1.20654 -0.00002 0.00006 -0.00014 -0.00008 1.20646 D129 -1.92951 -0.00001 -0.00068 -0.00005 -0.00073 -1.93024 D130 -1.46432 0.00000 0.00071 -0.00006 0.00065 -1.46367 D131 1.68282 0.00000 -0.00003 0.00003 0.00000 1.68282 D132 -2.95256 0.00000 0.00007 0.00002 0.00009 -2.95247 D133 1.11321 0.00000 -0.00020 -0.00001 -0.00021 1.11300 D134 -0.84606 0.00000 -0.00008 0.00006 -0.00002 -0.84608 D135 -3.06348 -0.00001 -0.00035 0.00003 -0.00032 -3.06380 D136 1.16156 0.00000 -0.00004 0.00006 0.00002 1.16158 D137 -1.05586 -0.00001 -0.00031 0.00003 -0.00028 -1.05613 D138 -0.71745 0.00000 -0.00015 -0.00012 -0.00027 -0.71772 D139 -2.76320 -0.00001 -0.00018 -0.00013 -0.00031 -2.76351 D140 1.45202 -0.00001 -0.00022 -0.00014 -0.00036 1.45166 D141 1.50441 0.00001 0.00011 -0.00010 0.00001 1.50442 D142 -0.54134 0.00000 0.00008 -0.00012 -0.00003 -0.54137 D143 -2.60930 0.00000 0.00004 -0.00012 -0.00008 -2.60939 D144 -0.68912 0.00000 -0.00001 -0.00002 -0.00003 -0.68915 D145 1.35226 0.00000 0.00001 0.00001 0.00002 1.35227 D146 -2.76420 0.00000 0.00001 -0.00001 -0.00001 -2.76421 D147 -2.89224 0.00000 -0.00021 -0.00002 -0.00023 -2.89248 D148 -0.85086 0.00001 -0.00020 0.00001 -0.00019 -0.85105 D149 1.31586 0.00000 -0.00020 -0.00002 -0.00021 1.31565 D150 -2.56862 0.00001 0.00036 0.00015 0.00051 -2.56811 D151 0.63011 0.00000 0.00028 0.00012 0.00040 0.63051 D152 -0.38485 0.00001 0.00039 0.00013 0.00052 -0.38433 D153 2.81388 0.00000 0.00031 0.00010 0.00041 2.81429 D154 1.64033 0.00000 0.00030 0.00013 0.00042 1.64075 D155 -1.44413 0.00000 0.00021 0.00010 0.00031 -1.44382 D156 -2.70044 0.00000 0.00057 -0.00003 0.00054 -2.69990 D157 0.48364 0.00000 0.00055 -0.00006 0.00049 0.48413 D158 1.51930 0.00000 0.00060 -0.00006 0.00054 1.51985 D159 -1.57980 0.00000 0.00058 -0.00009 0.00049 -1.57931 D160 -0.51093 0.00000 0.00065 -0.00004 0.00062 -0.51031 D161 2.67315 0.00001 0.00063 -0.00006 0.00057 2.67372 D162 -3.06947 0.00000 -0.00019 0.00001 -0.00018 -3.06966 D163 0.07056 0.00000 -0.00019 0.00000 -0.00019 0.07037 D164 0.01215 0.00000 -0.00010 0.00003 -0.00007 0.01208 D165 -3.13101 0.00000 -0.00010 0.00002 -0.00008 -3.13108 D166 -0.16558 0.00000 -0.00019 -0.00006 -0.00026 -0.16584 D167 3.07146 0.00001 0.00016 -0.00002 0.00014 3.07160 D168 3.03235 0.00000 -0.00028 -0.00009 -0.00037 3.03198 D169 -0.01380 0.00000 0.00008 -0.00005 0.00003 -0.01377 D170 -0.00120 0.00000 0.00003 0.00000 0.00003 -0.00117 D171 -3.13994 0.00000 0.00003 -0.00001 0.00002 -3.13991 D172 -3.14122 0.00000 0.00003 0.00001 0.00004 -3.14118 D173 0.00323 0.00000 0.00002 0.00001 0.00003 0.00326 D174 -3.03746 0.00000 0.00038 0.00007 0.00045 -3.03702 D175 0.10698 0.00000 0.00045 0.00007 0.00052 0.10750 D176 0.00442 0.00000 0.00002 0.00002 0.00005 0.00447 D177 -3.13431 0.00000 0.00010 0.00002 0.00012 -3.13419 D178 -0.00766 0.00000 0.00006 -0.00002 0.00004 -0.00762 D179 3.14107 0.00000 0.00006 -0.00002 0.00005 3.14112 D180 3.13107 0.00000 0.00007 -0.00002 0.00005 3.13112 D181 -0.00339 0.00000 0.00007 -0.00001 0.00006 -0.00333 D182 0.00631 0.00000 -0.00009 0.00001 -0.00008 0.00623 D183 3.14087 0.00000 -0.00009 0.00001 -0.00009 3.14078 D184 -3.13833 0.00000 -0.00017 0.00001 -0.00016 -3.13849 D185 -0.00377 0.00000 -0.00017 0.00000 -0.00017 -0.00394 D186 -3.08108 0.00000 -0.00006 -0.00003 -0.00009 -3.08117 D187 0.05473 0.00000 -0.00005 -0.00003 -0.00008 0.05465 D188 0.01632 0.00000 -0.00003 0.00000 -0.00004 0.01629 D189 -3.13105 0.00000 -0.00002 0.00000 -0.00002 -3.13108 D190 -0.05399 0.00000 -0.00066 0.00010 -0.00056 -0.05455 D191 3.08213 0.00000 0.00007 0.00001 0.00008 3.08221 D192 3.12983 0.00000 -0.00069 0.00007 -0.00062 3.12922 D193 -0.01723 0.00000 0.00004 -0.00002 0.00003 -0.01720 D194 -0.00578 0.00000 0.00001 0.00001 0.00002 -0.00577 D195 3.13811 0.00000 0.00002 0.00000 0.00002 3.13813 D196 -3.14152 0.00000 -0.00001 0.00001 0.00000 -3.14152 D197 0.00237 0.00000 0.00001 0.00000 0.00000 0.00237 D198 -3.13956 0.00000 0.00073 -0.00007 0.00066 -3.13890 D199 0.00680 0.00000 0.00076 -0.00006 0.00070 0.00750 D200 0.00764 0.00000 -0.00002 0.00003 0.00000 0.00765 D201 -3.12918 0.00000 0.00001 0.00003 0.00004 -3.12915 D202 -0.00336 0.00000 0.00001 0.00000 0.00001 -0.00335 D203 3.14048 0.00000 0.00001 0.00002 0.00002 3.14051 D204 3.13592 0.00000 0.00000 0.00001 0.00001 3.13593 D205 -0.00342 0.00000 -0.00001 0.00003 0.00002 -0.00340 D206 0.00266 0.00000 0.00000 -0.00002 -0.00002 0.00264 D207 -3.14115 0.00000 0.00000 -0.00003 -0.00003 -3.14119 D208 3.13916 0.00000 -0.00004 -0.00002 -0.00006 3.13911 D209 -0.00465 0.00000 -0.00003 -0.00004 -0.00007 -0.00472 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011175 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-2.466249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141333 0.121351 -0.179606 2 6 0 2.495131 -0.261949 -0.140707 3 6 0 3.547315 0.652151 -0.136538 4 6 0 3.213478 2.047673 -0.172278 5 6 0 1.872046 2.461159 -0.222352 6 6 0 0.818924 1.551064 -0.239173 7 1 0 2.703127 -1.324796 -0.100235 8 1 0 1.681826 3.526743 -0.258859 9 8 0 4.139197 2.985759 -0.163978 10 1 0 5.037789 2.562599 -0.131875 11 8 0 0.230825 -0.801015 -0.152811 12 6 0 4.923036 0.275241 -0.089733 13 6 0 7.063916 0.296677 -0.029105 14 6 0 6.641990 -1.034055 -0.013978 15 6 0 8.424135 0.595061 0.003485 16 6 0 7.500615 -2.113141 0.032191 17 6 0 9.306925 -0.474997 0.050318 18 1 0 8.770557 1.622126 -0.007822 19 6 0 8.857031 -1.802829 0.064432 20 1 0 7.139391 -3.134673 0.042188 21 1 0 10.374058 -0.281480 0.076509 22 1 0 9.582730 -2.608191 0.101037 23 6 0 -0.517133 2.014547 -0.313404 24 6 0 -2.141882 3.485315 -0.344313 25 6 0 -2.684380 2.202821 -0.425696 26 6 0 -2.908733 4.628408 -0.325004 27 6 0 -4.063658 2.001618 -0.504258 28 6 0 -4.292356 4.432712 -0.386432 29 1 0 -2.467547 5.615776 -0.262629 30 6 0 -4.850365 3.155482 -0.471677 31 1 0 -4.948455 5.295681 -0.369564 32 1 0 -5.930781 3.057669 -0.528726 33 7 0 5.939514 1.103801 -0.077659 34 8 0 -0.777379 3.359861 -0.287246 35 8 0 5.268200 -1.040402 -0.052873 36 30 0 -1.726009 -0.612773 -0.050355 37 7 0 -1.649589 1.301187 -0.405303 38 6 0 -4.643997 0.630740 -0.725573 39 1 0 -4.466816 0.322183 -1.763436 40 1 0 -5.735040 0.660566 -0.586025 41 7 0 -4.051020 -0.430765 0.121047 42 6 0 -4.480240 -1.757662 -0.329485 43 1 0 -5.544076 -1.769430 -0.603557 44 1 0 -4.361595 -2.457452 0.505216 45 6 0 -4.294012 -0.221408 1.547199 46 1 0 -4.191788 0.851934 1.741129 47 1 0 -5.316414 -0.500392 1.840463 48 6 0 -3.637923 -2.269484 -1.478922 49 6 0 -4.154962 -3.076929 -2.480309 50 7 0 -2.334377 -1.953914 -1.443488 51 6 0 -3.297516 -3.576344 -3.453836 52 1 0 -5.213722 -3.311507 -2.495291 53 6 0 -1.504116 -2.433936 -2.377872 54 6 0 -1.947251 -3.254577 -3.401519 55 1 0 -3.682600 -4.208763 -4.246929 56 1 0 -0.464420 -2.140038 -2.277621 57 1 0 -1.248144 -3.624902 -4.141752 58 6 0 -3.291594 -0.961176 2.408238 59 6 0 -3.589314 -1.345073 3.708663 60 7 0 -2.080350 -1.187847 1.878264 61 6 0 -2.605883 -1.956531 4.475211 62 1 0 -4.578558 -1.160530 4.113441 63 6 0 -1.128208 -1.776914 2.615193 64 6 0 -1.350199 -2.176022 3.921362 65 1 0 -2.819268 -2.260513 5.494692 66 1 0 -0.172119 -1.915168 2.120848 67 1 0 -0.556793 -2.649085 4.487566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244070 0.0424242 0.0387001 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.7704595379 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 0.000182 -0.000004 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85938174 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875498D+02 **** Warning!!: The largest beta MO coefficient is 0.23875498D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 50 NMult 48 NNew 2 Iteration 10 Dimension 52 NMult 50 NNew 2 Iteration 11 Dimension 54 NMult 52 NNew 2 Iteration 12 Dimension 56 NMult 54 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-4.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 5.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9089 -1.2323 0.0992 5.1725 0.3241 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1701 0.1225 -0.0101 0.0440 0.3124 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0579 0.1456 1.3636 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2461 0.6237 0.0368 -0.0352 0.0618 -0.0768 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -11.6315 -40.9097 9.3962 -14.3817 91.14 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -78.2162 126.9080 -95.6824 -15.6635 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3247 -0.1510 -0.0010 0.4767 0.3178 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4321 eV 865.73 nm f=0.0000 =2.000 159A ->160A 0.67578 159A ->161A 0.15040 159B ->160B -0.67578 159B ->161B -0.15040 159A <-160A 0.13268 159B <-160B -0.13268 Excited State 2: 3.000-A 2.5413 eV 487.87 nm f=0.0000 =2.000 153A ->160A -0.13568 156A ->160A -0.22443 158A ->160A 0.51736 158A ->161A 0.12230 158A ->165A -0.17750 159A ->170A 0.21448 153B ->160B 0.13568 156B ->160B 0.22443 158B ->160B -0.51736 158B ->161B -0.12230 158B ->165B 0.17750 159B ->170B -0.21448 Excited State 3: 1.000-A 2.5573 eV 484.82 nm f=0.3241 =0.000 159A ->160A 0.68431 159A ->161A 0.12573 159B ->160B 0.68431 159B ->161B 0.12573 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76540107 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=3.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.39D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.56D-06 Max=5.75D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.28D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.07D-07 Max=6.23D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.41D-07 Max=3.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.51D-08 Max=4.54D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=8.01D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.08D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.47D-09 Max=1.89D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.04D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.10D-09 Max=5.86D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.92D-10 Max=5.87D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.80D-10 Max=6.34D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.27D-10 Max=3.56D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.35D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=7.89D-11 Max=5.37D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.83D-11 Max=2.93D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.86D-11 Max=1.37D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.15D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=7.24D-12 Max=8.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011905 -0.000008373 -0.000023188 2 6 -0.000014050 -0.000028759 -0.000003725 3 6 -0.000014315 0.000049434 0.000001101 4 6 0.000009633 -0.000044118 -0.000002610 5 6 -0.000019961 0.000018531 0.000002373 6 6 0.000021693 0.000017953 0.000008445 7 1 0.000009663 0.000003490 0.000000258 8 1 -0.000007468 -0.000003212 0.000001758 9 8 -0.008948690 0.004270683 -0.000168991 10 1 0.008953584 -0.004261799 0.000170785 11 8 -0.000009018 0.000022037 0.000044311 12 6 0.000012896 -0.000044180 -0.000019202 13 6 0.000002232 -0.000000853 -0.000008039 14 6 0.000019951 0.000005239 0.000001602 15 6 0.000005977 -0.000003194 -0.000002387 16 6 -0.000001655 -0.000000802 -0.000000190 17 6 -0.000000235 0.000005644 -0.000000664 18 1 0.000000914 0.000000436 -0.000000245 19 6 -0.000001027 -0.000001741 -0.000001802 20 1 -0.000001200 0.000001421 -0.000000868 21 1 0.000000507 0.000000285 -0.000000349 22 1 0.000001168 0.000001763 -0.000000830 23 6 -0.000026206 -0.000057665 -0.000019645 24 6 0.000054503 -0.000022097 -0.000003893 25 6 -0.000014369 0.000024878 -0.000016074 26 6 -0.000017191 0.000002753 0.000001509 27 6 -0.000009708 -0.000004798 0.000003292 28 6 0.000012148 0.000004337 0.000001039 29 1 -0.000001398 0.000000242 0.000000328 30 6 -0.000004554 -0.000012987 0.000000683 31 1 -0.000001355 -0.000000830 0.000000793 32 1 -0.000000642 0.000002163 0.000001145 33 7 -0.000003900 -0.000000553 0.000014148 34 8 -0.000017433 0.000044520 -0.000000389 35 8 -0.000024051 0.000025891 0.000006785 36 30 -0.000003042 -0.000006350 -0.000024233 37 7 0.000007366 0.000019847 0.000040465 38 6 0.000004639 -0.000003941 0.000002260 39 1 0.000000669 0.000000664 0.000000608 40 1 -0.000001069 -0.000000621 0.000000276 41 7 -0.000006273 -0.000000949 0.000007531 42 6 -0.000001578 0.000005544 0.000001308 43 1 -0.000001023 -0.000001328 0.000000837 44 1 0.000001257 0.000000685 0.000000711 45 6 0.000000434 -0.000004211 -0.000012074 46 1 -0.000001687 0.000000307 -0.000000334 47 1 -0.000000280 -0.000001229 0.000001398 48 6 -0.000005353 0.000001522 0.000001415 49 6 -0.000000581 0.000002621 0.000001869 50 7 0.000011185 0.000001619 -0.000004091 51 6 0.000001472 -0.000000255 -0.000000304 52 1 0.000000212 -0.000000487 0.000000260 53 6 -0.000005451 -0.000001058 -0.000001717 54 6 -0.000000477 0.000000321 -0.000000840 55 1 -0.000000031 0.000000448 -0.000000080 56 1 0.000000238 -0.000000681 -0.000000263 57 1 -0.000000083 0.000000367 -0.000000246 58 6 0.000003809 0.000007668 -0.000003929 59 6 -0.000000056 0.000003849 0.000000693 60 7 0.000019032 -0.000027626 -0.000008500 61 6 0.000000595 -0.000000418 0.000000839 62 1 0.000000633 -0.000000248 0.000000590 63 6 -0.000005168 -0.000001257 0.000009044 64 6 0.000001040 0.000002194 0.000000449 65 1 0.000000972 -0.000000377 0.000000108 66 1 -0.000000440 -0.000001255 -0.000000416 67 1 0.000000691 -0.000001104 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.008953584 RMS 0.000989339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009917877 RMS 0.000486291 Search for a local minimum. Step number 14 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.27D-07 DEPred=-2.47D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.08D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00277 0.00826 0.01057 0.01148 0.01450 Eigenvalues --- 0.01480 0.01597 0.01624 0.01664 0.01769 Eigenvalues --- 0.01841 0.01873 0.01904 0.01986 0.02036 Eigenvalues --- 0.02054 0.02099 0.02113 0.02117 0.02118 Eigenvalues --- 0.02122 0.02139 0.02143 0.02151 0.02158 Eigenvalues --- 0.02162 0.02165 0.02170 0.02175 0.02183 Eigenvalues --- 0.02192 0.02218 0.02224 0.02228 0.02230 Eigenvalues --- 0.02237 0.02239 0.02240 0.02241 0.02246 Eigenvalues --- 0.02252 0.02253 0.02257 0.02260 0.02264 Eigenvalues --- 0.02280 0.02283 0.02344 0.02348 0.02390 Eigenvalues --- 0.02398 0.02511 0.02549 0.03013 0.03223 Eigenvalues --- 0.03777 0.04710 0.04884 0.05063 0.06477 Eigenvalues --- 0.06590 0.07089 0.07259 0.07733 0.08844 Eigenvalues --- 0.09830 0.09941 0.10132 0.10268 0.11358 Eigenvalues --- 0.12388 0.12941 0.13702 0.14380 0.15054 Eigenvalues --- 0.15336 0.15954 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16090 0.16909 0.16933 0.18026 Eigenvalues --- 0.18975 0.20479 0.21549 0.21999 0.22000 Eigenvalues --- 0.22009 0.22046 0.22193 0.22382 0.22609 Eigenvalues --- 0.22635 0.22726 0.23056 0.23231 0.23542 Eigenvalues --- 0.24085 0.24227 0.24508 0.24556 0.24590 Eigenvalues --- 0.24759 0.24990 0.24998 0.25076 0.26487 Eigenvalues --- 0.29498 0.29832 0.30017 0.30799 0.32332 Eigenvalues --- 0.33035 0.33612 0.33680 0.33803 0.34087 Eigenvalues --- 0.34188 0.34195 0.34274 0.34996 0.35280 Eigenvalues --- 0.35322 0.35345 0.35392 0.35393 0.35424 Eigenvalues --- 0.35429 0.35431 0.35447 0.35486 0.35524 Eigenvalues --- 0.35578 0.35578 0.35580 0.35590 0.35611 Eigenvalues --- 0.35616 0.35747 0.37064 0.38489 0.39421 Eigenvalues --- 0.39839 0.40572 0.41108 0.42084 0.42976 Eigenvalues --- 0.43289 0.43352 0.43559 0.43657 0.44006 Eigenvalues --- 0.44153 0.44207 0.44602 0.45347 0.45972 Eigenvalues --- 0.46615 0.46922 0.47234 0.47492 0.47524 Eigenvalues --- 0.48029 0.48074 0.48101 0.48365 0.48689 Eigenvalues --- 0.48998 0.49776 0.50835 0.51482 0.51609 Eigenvalues --- 0.52441 0.53797 0.55728 0.55900 0.56231 Eigenvalues --- 0.61261 0.62415 0.66873 0.918471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.13759596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29965 -0.29896 -0.16843 0.19713 -0.02939 Iteration 1 RMS(Cart)= 0.00055599 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65989 0.00000 -0.00003 0.00000 -0.00003 2.65986 R2 2.77190 0.00001 0.00012 -0.00004 0.00007 2.77197 R3 2.44973 -0.00001 -0.00003 0.00001 -0.00002 2.44971 R4 2.63391 0.00001 0.00000 0.00003 0.00003 2.63393 R5 2.04802 0.00000 0.00001 -0.00001 0.00000 2.04802 R6 2.71240 -0.00002 -0.00007 -0.00002 -0.00009 2.71231 R7 2.69699 0.00002 0.00005 0.00000 0.00006 2.69705 R8 2.65432 0.00002 0.00003 0.00002 0.00005 2.65437 R9 2.49059 0.00001 0.00006 -0.00001 0.00004 2.49063 R10 2.63047 -0.00001 -0.00006 0.00001 -0.00005 2.63042 R11 2.04666 0.00000 0.00001 -0.00001 0.00000 2.04665 R12 2.67607 0.00001 0.00005 -0.00002 0.00003 2.67610 R13 1.87794 0.00992 0.00000 0.00000 0.00000 1.87794 R14 3.71999 -0.00001 -0.00003 -0.00006 -0.00009 3.71990 R15 2.47827 0.00000 0.00002 0.00000 0.00002 2.47829 R16 2.57129 -0.00003 -0.00008 -0.00001 -0.00010 2.57119 R17 2.63825 -0.00001 0.00002 -0.00002 0.00000 2.63825 R18 2.63228 0.00001 0.00002 0.00000 0.00002 2.63230 R19 2.61718 0.00000 -0.00004 0.00003 -0.00002 2.61716 R20 2.60741 0.00000 0.00000 -0.00001 0.00000 2.60741 R21 2.59715 0.00002 -0.00001 0.00004 0.00003 2.59719 R22 2.62293 0.00000 -0.00001 0.00000 -0.00001 2.62292 R23 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R24 2.63018 0.00000 -0.00001 0.00001 0.00000 2.63018 R25 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R26 2.64949 0.00000 0.00001 0.00000 0.00001 2.64950 R27 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R28 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R29 2.58988 0.00003 0.00006 0.00004 0.00010 2.58998 R30 2.53518 -0.00002 -0.00001 -0.00001 -0.00002 2.53516 R31 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R32 2.60144 0.00001 0.00004 0.00000 0.00004 2.60148 R33 2.59166 -0.00002 -0.00008 -0.00001 -0.00009 2.59157 R34 2.63823 0.00001 0.00001 0.00001 0.00001 2.63824 R35 2.59392 0.00000 0.00001 0.00000 0.00001 2.59393 R36 2.64324 0.00000 -0.00001 -0.00001 -0.00002 2.64323 R37 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R38 2.63979 -0.00001 -0.00001 -0.00001 -0.00002 2.63976 R39 2.84407 0.00000 -0.00001 0.00000 -0.00001 2.84406 R40 2.63883 0.00001 0.00001 0.00001 0.00002 2.63885 R41 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R42 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R43 3.68136 0.00001 0.00008 0.00002 0.00010 3.68147 R44 3.83088 0.00000 -0.00007 0.00006 -0.00001 3.83087 R45 3.86163 0.00000 -0.00014 0.00004 -0.00010 3.86153 R46 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R47 2.07933 0.00000 0.00000 0.00000 0.00000 2.07934 R48 2.79984 0.00000 -0.00001 -0.00001 -0.00002 2.79982 R49 2.76951 -0.00001 -0.00005 0.00000 -0.00005 2.76945 R50 2.76235 -0.00001 -0.00006 -0.00001 -0.00006 2.76229 R51 2.07612 0.00000 0.00001 0.00000 0.00001 2.07613 R52 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R53 2.86134 0.00000 0.00001 0.00000 0.00001 2.86135 R54 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 R55 2.07796 0.00000 0.00001 0.00000 0.00001 2.07797 R56 2.86185 0.00000 0.00001 0.00001 0.00002 2.86187 R57 2.61990 0.00000 0.00000 0.00000 -0.00001 2.61989 R58 2.53538 0.00001 0.00000 0.00001 0.00001 2.53540 R59 2.62691 0.00000 0.00000 0.00000 0.00000 2.62692 R60 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R61 2.53028 0.00000 0.00001 0.00000 0.00000 2.53028 R62 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R63 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R64 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R65 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R66 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R67 2.62333 0.00000 -0.00001 0.00000 0.00000 2.62333 R68 2.53489 0.00000 0.00001 0.00000 0.00001 2.53490 R69 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R70 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R71 2.53297 0.00000 0.00001 0.00000 0.00001 2.53297 R72 2.62642 0.00000 -0.00001 0.00000 -0.00001 2.62642 R73 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R74 2.61483 0.00000 0.00000 0.00000 0.00000 2.61483 R75 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R76 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 2.06912 0.00001 -0.00002 0.00002 0.00000 2.06912 A2 2.07284 0.00001 0.00007 0.00000 0.00006 2.07290 A3 2.14120 -0.00001 -0.00005 -0.00002 -0.00006 2.14113 A4 2.15024 -0.00001 -0.00003 -0.00003 -0.00006 2.15018 A5 2.04057 0.00002 0.00010 0.00003 0.00012 2.04069 A6 2.09230 0.00000 -0.00006 0.00000 -0.00006 2.09223 A7 2.05103 0.00001 0.00005 0.00001 0.00006 2.05109 A8 2.15865 -0.00002 -0.00008 -0.00001 -0.00009 2.15856 A9 2.07348 0.00001 0.00003 0.00000 0.00003 2.07351 A10 2.10508 0.00001 0.00001 0.00001 0.00002 2.10509 A11 2.12763 0.00000 0.00001 0.00000 0.00001 2.12764 A12 2.05047 -0.00001 -0.00002 -0.00001 -0.00003 2.05044 A13 2.12998 -0.00001 -0.00003 -0.00003 -0.00005 2.12993 A14 2.04718 0.00001 -0.00002 0.00006 0.00004 2.04722 A15 2.10596 0.00000 0.00005 -0.00003 0.00002 2.10598 A16 2.06064 0.00001 0.00002 0.00002 0.00003 2.06067 A17 2.12765 -0.00001 -0.00003 -0.00001 -0.00004 2.12760 A18 2.09490 0.00000 0.00002 0.00000 0.00001 2.09491 A19 1.90947 0.00000 -0.00004 0.00003 -0.00001 1.90947 A20 2.25393 0.00001 0.00006 0.00008 0.00014 2.25407 A21 2.19024 0.00000 -0.00007 0.00002 -0.00005 2.19019 A22 2.09528 0.00000 0.00007 -0.00002 0.00005 2.09534 A23 1.99766 0.00000 0.00000 0.00000 0.00000 1.99766 A24 2.09329 0.00000 -0.00004 0.00001 -0.00003 2.09327 A25 1.88653 -0.00001 0.00000 -0.00002 -0.00002 1.88651 A26 2.30336 0.00001 0.00004 0.00000 0.00004 2.30340 A27 2.16247 0.00000 0.00003 0.00000 0.00002 2.16249 A28 1.88198 0.00000 -0.00003 0.00001 -0.00001 1.88197 A29 2.23874 0.00000 0.00000 -0.00001 -0.00001 2.23873 A30 2.04510 0.00000 0.00001 -0.00001 0.00001 2.04511 A31 2.11157 0.00000 0.00000 0.00000 0.00001 2.11158 A32 2.12651 0.00000 -0.00002 0.00000 -0.00001 2.12650 A33 2.01847 0.00000 -0.00001 0.00000 -0.00001 2.01846 A34 2.12958 0.00000 0.00000 -0.00001 -0.00001 2.12957 A35 2.13514 0.00000 0.00001 0.00001 0.00002 2.13515 A36 2.12513 0.00000 0.00001 -0.00001 0.00001 2.12514 A37 2.08165 0.00000 -0.00001 0.00001 0.00000 2.08165 A38 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A39 2.12191 0.00000 -0.00001 0.00000 0.00000 2.12190 A40 2.07974 0.00000 0.00000 0.00001 0.00001 2.07975 A41 2.08154 0.00000 0.00000 -0.00001 -0.00001 2.08153 A42 2.09374 -0.00001 -0.00008 -0.00004 -0.00012 2.09362 A43 2.24717 0.00001 0.00011 0.00001 0.00012 2.24729 A44 1.94226 0.00000 -0.00003 0.00002 -0.00001 1.94225 A45 2.15032 -0.00002 -0.00008 -0.00003 -0.00010 2.15021 A46 1.88102 0.00001 0.00001 0.00005 0.00006 1.88108 A47 2.25184 0.00000 0.00007 -0.00002 0.00005 2.25189 A48 2.11768 0.00001 0.00006 0.00003 0.00009 2.11776 A49 1.88585 -0.00001 0.00000 -0.00002 -0.00002 1.88583 A50 2.27964 -0.00001 -0.00006 -0.00001 -0.00006 2.27958 A51 2.01999 0.00000 0.00003 0.00001 0.00003 2.02002 A52 2.13033 0.00000 0.00001 -0.00001 0.00000 2.13034 A53 2.13286 0.00000 -0.00004 0.00000 -0.00004 2.13282 A54 2.02199 0.00000 0.00000 -0.00001 -0.00001 2.02197 A55 2.11824 0.00000 -0.00006 0.00002 -0.00004 2.11820 A56 2.13964 0.00000 0.00006 -0.00001 0.00005 2.13969 A57 2.12461 0.00001 0.00002 0.00001 0.00004 2.12464 A58 2.07895 0.00000 -0.00003 0.00001 -0.00002 2.07893 A59 2.07963 0.00000 0.00001 -0.00002 -0.00001 2.07961 A60 2.13163 0.00000 -0.00003 -0.00001 -0.00004 2.13159 A61 2.07660 0.00000 0.00001 0.00002 0.00003 2.07663 A62 2.07486 0.00000 0.00002 -0.00001 0.00001 2.07486 A63 1.83526 0.00000 0.00000 0.00001 0.00001 1.83527 A64 1.85243 -0.00001 0.00002 -0.00005 -0.00003 1.85240 A65 1.82334 0.00000 0.00003 -0.00001 0.00002 1.82336 A66 1.61628 0.00000 0.00007 -0.00002 0.00006 1.61634 A67 1.77143 0.00001 0.00009 0.00010 0.00020 1.77162 A68 1.76663 -0.00001 -0.00008 -0.00009 -0.00017 1.76646 A69 2.13712 -0.00001 -0.00020 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0.00448 D177 -3.13419 0.00000 0.00004 -0.00001 0.00003 -3.13417 D178 -0.00762 0.00000 0.00001 0.00000 0.00001 -0.00761 D179 3.14112 0.00000 0.00002 -0.00001 0.00001 3.14113 D180 3.13112 0.00000 0.00002 -0.00001 0.00001 3.13112 D181 -0.00333 0.00000 0.00002 -0.00002 0.00001 -0.00333 D182 0.00623 0.00000 -0.00003 0.00000 -0.00003 0.00620 D183 3.14078 0.00000 -0.00003 0.00001 -0.00002 3.14076 D184 -3.13849 0.00000 -0.00005 0.00001 -0.00004 -3.13853 D185 -0.00394 0.00000 -0.00006 0.00002 -0.00004 -0.00398 D186 -3.08117 0.00000 -0.00005 0.00000 -0.00005 -3.08122 D187 0.05465 0.00000 -0.00004 0.00000 -0.00005 0.05461 D188 0.01629 0.00000 -0.00002 -0.00001 -0.00003 0.01626 D189 -3.13108 0.00000 -0.00001 -0.00001 -0.00002 -3.13110 D190 -0.05455 0.00000 0.00005 0.00015 0.00020 -0.05435 D191 3.08221 0.00000 0.00005 0.00000 0.00005 3.08226 D192 3.12922 0.00001 0.00002 0.00016 0.00018 3.12939 D193 -0.01720 0.00000 0.00002 0.00001 0.00003 -0.01718 D194 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D195 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D196 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D197 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D198 -3.13890 -0.00001 0.00000 -0.00015 -0.00015 -3.13905 D199 0.00750 0.00000 0.00002 -0.00014 -0.00012 0.00738 D200 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D201 -3.12915 0.00000 0.00002 0.00002 0.00004 -3.12911 D202 -0.00335 0.00000 0.00002 0.00001 0.00002 -0.00333 D203 3.14051 0.00000 0.00001 0.00000 0.00002 3.14053 D204 3.13593 0.00000 0.00002 0.00000 0.00002 3.13595 D205 -0.00340 0.00000 0.00001 0.00000 0.00001 -0.00338 D206 0.00264 0.00000 -0.00002 -0.00001 -0.00003 0.00261 D207 -3.14119 0.00000 -0.00002 0.00000 -0.00002 -3.14121 D208 3.13911 0.00000 -0.00004 -0.00003 -0.00007 3.13904 D209 -0.00472 0.00000 -0.00004 -0.00002 -0.00006 -0.00478 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002896 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-5.253460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141431 0.121276 -0.178721 2 6 0 2.495221 -0.262012 -0.140028 3 6 0 3.547357 0.652166 -0.136041 4 6 0 3.213514 2.047641 -0.171608 5 6 0 1.872057 2.461145 -0.221543 6 6 0 0.818999 1.551019 -0.238412 7 1 0 2.703357 -1.324829 -0.099487 8 1 0 1.681801 3.526724 -0.257958 9 8 0 4.139229 2.985762 -0.163269 10 1 0 5.037830 2.562610 -0.131308 11 8 0 0.230876 -0.801015 -0.151480 12 6 0 4.923104 0.275210 -0.089474 13 6 0 7.064003 0.296728 -0.029122 14 6 0 6.642109 -1.034014 -0.013924 15 6 0 8.424240 0.595111 0.003212 16 6 0 7.500741 -2.113101 0.032074 17 6 0 9.307040 -0.474939 0.049863 18 1 0 8.770669 1.622173 -0.008115 19 6 0 8.857161 -1.802781 0.064049 20 1 0 7.139511 -3.134629 0.042130 21 1 0 10.374177 -0.281414 0.075873 22 1 0 9.582881 -2.608130 0.100513 23 6 0 -0.517091 2.014426 -0.312845 24 6 0 -2.141713 3.485292 -0.344155 25 6 0 -2.684294 2.202847 -0.425708 26 6 0 -2.908607 4.628382 -0.324943 27 6 0 -4.063560 2.001635 -0.504585 28 6 0 -4.292211 4.432701 -0.386663 29 1 0 -2.467463 5.615760 -0.262423 30 6 0 -4.850261 3.155491 -0.472098 31 1 0 -4.948288 5.295690 -0.369885 32 1 0 -5.930668 3.057722 -0.529396 33 7 0 5.939565 1.103807 -0.077355 34 8 0 -0.777274 3.359806 -0.286749 35 8 0 5.268295 -1.040373 -0.052584 36 30 0 -1.725971 -0.612870 -0.050071 37 7 0 -1.649560 1.301146 -0.405016 38 6 0 -4.643773 0.630758 -0.726204 39 1 0 -4.466167 0.322316 -1.764029 40 1 0 -5.734873 0.660535 -0.587087 41 7 0 -4.051092 -0.430816 0.120517 42 6 0 -4.480102 -1.757637 -0.330347 43 1 0 -5.543872 -1.769462 -0.604690 44 1 0 -4.361601 -2.457579 0.504247 45 6 0 -4.294505 -0.221625 1.546587 46 1 0 -4.192313 0.851695 1.740662 47 1 0 -5.317001 -0.500603 1.839539 48 6 0 -3.637451 -2.269144 -1.479687 49 6 0 -4.154218 -3.076220 -2.481509 50 7 0 -2.333897 -1.953639 -1.443748 51 6 0 -3.296502 -3.575314 -3.454965 52 1 0 -5.212979 -3.310763 -2.496880 53 6 0 -1.503380 -2.433368 -2.378054 54 6 0 -1.946243 -3.253613 -3.402135 55 1 0 -3.681374 -4.207431 -4.248401 56 1 0 -0.463695 -2.139577 -2.277378 57 1 0 -1.246932 -3.623687 -4.142302 58 6 0 -3.292387 -0.961530 2.407874 59 6 0 -3.590549 -1.345469 3.708184 60 7 0 -2.080999 -1.188306 1.878257 61 6 0 -2.607437 -1.957111 4.474996 62 1 0 -4.579891 -1.160818 4.112672 63 6 0 -1.129166 -1.777553 2.615448 64 6 0 -1.351619 -2.176738 3.921514 65 1 0 -2.821174 -2.261131 5.494392 66 1 0 -0.172929 -1.915849 2.121402 67 1 0 -0.558450 -2.649961 4.487919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244071 0.0424228 0.0387001 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.7570070047 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.05D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-14920.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000041 0.000000 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.85938127 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875498D+02 **** Warning!!: The largest beta MO coefficient is 0.23875498D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 34 NMult 30 NNew 4 Iteration 7 Dimension 38 NMult 34 NNew 4 Iteration 8 Dimension 40 NMult 38 NNew 2 Iteration 9 Dimension 42 NMult 40 NNew 2 Iteration 10 Dimension 44 NMult 42 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.063 Y2= 0.063 X2-Y2-1= 3.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.017 Y2= 0.017 X2-Y2-1= 7.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.9091 -1.2323 0.0993 5.1728 0.3241 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1701 0.1225 -0.0101 0.0440 0.3124 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0577 0.1453 1.3636 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -1.2461 0.6237 0.0368 -0.0352 0.0618 -0.0766 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -11.8438 -40.8647 9.5104 -14.3994 91.14 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -77.8783 126.6315 -95.7639 -15.6702 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.3247 -0.1510 -0.0010 0.4767 0.3178 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 1.4321 eV 865.72 nm f=0.0000 =2.000 159A ->160A 0.67576 159A ->161A 0.15047 159B ->160B -0.67576 159B ->161B -0.15047 159A <-160A 0.13267 159B <-160B -0.13267 Excited State 2: 3.000-A 2.5414 eV 487.86 nm f=0.0000 =2.000 153A ->160A -0.13566 156A ->160A -0.22449 158A ->160A 0.51730 158A ->161A 0.12234 158A ->165A -0.17749 159A ->170A 0.21453 153B ->160B 0.13566 156B ->160B 0.22449 158B ->160B -0.51730 158B ->161B -0.12234 158B ->165B 0.17749 159B ->170B -0.21453 Excited State 3: 1.000-A 2.5573 eV 484.82 nm f=0.3241 =0.000 159A ->160A 0.68430 159A ->161A 0.12580 159B ->160B 0.68430 159B ->161B 0.12580 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.76540118 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-04 Max=5.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=5.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=3.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=7.39D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.56D-06 Max=5.75D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.28D-06 Max=3.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.08D-07 Max=6.23D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.41D-07 Max=3.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.51D-08 Max=4.54D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.92D-08 Max=8.03D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-09 Max=3.09D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.48D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.07D-09 Max=1.38D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.17D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.04D-10 Max=1.05D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.09D-10 Max=7.87D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.65D-10 Max=2.67D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.40D-10 Max=8.05D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=8.01D-11 Max=5.70D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.96D-11 Max=3.77D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.12D-11 Max=1.99D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.55D-11 Max=1.83D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=9.15D-12 Max=8.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004535 0.000016132 -0.000015993 2 6 -0.000005129 -0.000014411 -0.000002847 3 6 0.000005416 0.000005461 0.000001411 4 6 0.000009902 -0.000000124 -0.000001373 5 6 0.000002911 0.000013920 0.000000468 6 6 -0.000002493 -0.000014721 0.000005212 7 1 0.000000533 0.000002340 0.000000028 8 1 -0.000004792 -0.000002963 0.000000870 9 8 -0.008962046 0.004257095 -0.000169076 10 1 0.008952540 -0.004262670 0.000168435 11 8 -0.000007099 0.000009886 0.000029278 12 6 0.000007734 0.000004430 0.000020184 13 6 0.000006204 -0.000012274 0.000007882 14 6 0.000012093 0.000007077 -0.000001746 15 6 -0.000002875 0.000002440 0.000001294 16 6 -0.000001179 0.000000102 -0.000001692 17 6 0.000000214 0.000000282 -0.000000801 18 1 -0.000000351 0.000000560 -0.000001051 19 6 -0.000000473 0.000000104 -0.000000006 20 1 -0.000000136 0.000000470 -0.000000829 21 1 0.000000093 0.000000091 -0.000001511 22 1 0.000000549 0.000001025 -0.000001124 23 6 -0.000003593 -0.000019091 -0.000014033 24 6 0.000002982 -0.000004653 -0.000001664 25 6 -0.000006802 0.000006559 -0.000006864 26 6 -0.000004188 0.000000167 0.000000432 27 6 0.000002734 -0.000002794 0.000003157 28 6 0.000003424 0.000003349 0.000000599 29 1 0.000000123 -0.000000029 0.000000626 30 6 -0.000001099 -0.000004563 -0.000001361 31 1 -0.000001491 -0.000001089 0.000000951 32 1 -0.000000493 0.000001517 0.000001114 33 7 -0.000007894 0.000005838 -0.000017904 34 8 -0.000004802 0.000014920 -0.000002107 35 8 -0.000013409 -0.000003831 -0.000010984 36 30 -0.000008797 0.000004437 -0.000029467 37 7 0.000019409 0.000004951 0.000036982 38 6 0.000000497 0.000001675 -0.000000120 39 1 -0.000001740 0.000000229 0.000000058 40 1 -0.000000433 -0.000000379 0.000001522 41 7 0.000003561 0.000003940 -0.000000496 42 6 -0.000002715 -0.000008613 -0.000003588 43 1 0.000000635 0.000000529 0.000001491 44 1 0.000001563 0.000000444 0.000000256 45 6 -0.000002748 -0.000001487 0.000004024 46 1 -0.000000738 -0.000000123 0.000001321 47 1 0.000000144 -0.000001345 -0.000000934 48 6 -0.000004366 0.000001114 0.000003239 49 6 0.000000001 0.000001125 0.000001514 50 7 0.000007236 -0.000001950 -0.000007086 51 6 0.000001061 -0.000000140 -0.000000670 52 1 0.000000096 -0.000000064 -0.000000135 53 6 -0.000006020 -0.000000443 0.000002538 54 6 -0.000000248 -0.000000452 -0.000001522 55 1 -0.000000216 0.000000235 0.000000008 56 1 0.000000149 0.000000259 -0.000001200 57 1 -0.000000074 -0.000000132 0.000000191 58 6 0.000005423 0.000005997 -0.000005638 59 6 -0.000000224 0.000002485 0.000002495 60 7 0.000008097 -0.000023488 0.000001734 61 6 -0.000001226 0.000000108 0.000000204 62 1 0.000000373 -0.000000587 0.000000677 63 6 -0.000003380 0.000002340 0.000005028 64 6 0.000002305 0.000001488 -0.000000467 65 1 0.000000542 -0.000000304 0.000000144 66 1 -0.000000386 -0.000001893 -0.000000540 67 1 0.000000573 -0.000000503 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962046 RMS 0.000989561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009917267 RMS 0.000486241 Search for a local minimum. Step number 15 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.07D-07 DEPred=-5.25D-08 R= 2.03D+00 Trust test= 2.03D+00 RLast= 2.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00254 0.00751 0.00967 0.01070 0.01290 Eigenvalues --- 0.01480 0.01576 0.01607 0.01656 0.01761 Eigenvalues --- 0.01815 0.01874 0.01900 0.02029 0.02043 Eigenvalues --- 0.02087 0.02100 0.02114 0.02115 0.02119 Eigenvalues --- 0.02130 0.02143 0.02149 0.02151 0.02161 Eigenvalues --- 0.02163 0.02165 0.02174 0.02175 0.02184 Eigenvalues --- 0.02208 0.02218 0.02224 0.02225 0.02230 Eigenvalues --- 0.02231 0.02239 0.02240 0.02242 0.02247 Eigenvalues --- 0.02250 0.02252 0.02257 0.02261 0.02264 Eigenvalues --- 0.02279 0.02280 0.02332 0.02349 0.02372 Eigenvalues --- 0.02397 0.02418 0.02824 0.03030 0.03225 Eigenvalues --- 0.03573 0.04715 0.04883 0.05071 0.06421 Eigenvalues --- 0.06590 0.07089 0.07262 0.07519 0.08840 Eigenvalues --- 0.09828 0.09956 0.10137 0.10269 0.11313 Eigenvalues --- 0.12601 0.12937 0.13631 0.14537 0.15257 Eigenvalues --- 0.15272 0.15925 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16086 0.16890 0.16920 0.18019 Eigenvalues --- 0.19497 0.20364 0.21633 0.21946 0.21999 Eigenvalues --- 0.22002 0.22011 0.22090 0.22221 0.22355 Eigenvalues --- 0.22618 0.22636 0.22942 0.23331 0.23541 Eigenvalues --- 0.24068 0.24219 0.24521 0.24554 0.24595 Eigenvalues --- 0.24896 0.24996 0.25002 0.25550 0.26393 Eigenvalues --- 0.29310 0.29608 0.29971 0.30747 0.32326 Eigenvalues --- 0.33030 0.33615 0.33682 0.33807 0.34088 Eigenvalues --- 0.34190 0.34199 0.34430 0.34992 0.35280 Eigenvalues --- 0.35322 0.35345 0.35392 0.35393 0.35424 Eigenvalues --- 0.35429 0.35431 0.35447 0.35486 0.35524 Eigenvalues --- 0.35576 0.35578 0.35580 0.35598 0.35612 Eigenvalues --- 0.35648 0.35753 0.37126 0.38574 0.39517 Eigenvalues --- 0.40131 0.40599 0.41251 0.42117 0.43025 Eigenvalues --- 0.43289 0.43369 0.43554 0.43661 0.44006 Eigenvalues --- 0.44161 0.44183 0.44610 0.45365 0.45914 Eigenvalues --- 0.46561 0.46934 0.47232 0.47493 0.47523 Eigenvalues --- 0.47918 0.48074 0.48096 0.48368 0.48653 Eigenvalues --- 0.49061 0.49298 0.50865 0.51526 0.51610 Eigenvalues --- 0.52684 0.53772 0.55401 0.55892 0.56233 Eigenvalues --- 0.61262 0.63276 0.67175 0.915381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.12036562D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17216 0.15341 -0.68443 0.44215 -0.08328 Iteration 1 RMS(Cart)= 0.00031153 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65986 0.00000 0.00000 -0.00001 -0.00002 2.65984 R2 2.77197 -0.00001 0.00004 -0.00003 0.00001 2.77198 R3 2.44971 0.00000 -0.00001 0.00000 -0.00001 2.44970 R4 2.63393 0.00001 0.00002 0.00001 0.00003 2.63396 R5 2.04802 0.00000 0.00000 0.00000 -0.00001 2.04801 R6 2.71231 0.00000 -0.00005 0.00000 -0.00005 2.71226 R7 2.69705 0.00000 0.00003 0.00000 0.00003 2.69707 R8 2.65437 0.00001 0.00003 0.00000 0.00003 2.65440 R9 2.49063 -0.00001 0.00002 -0.00001 0.00001 2.49064 R10 2.63042 0.00000 -0.00002 0.00001 -0.00002 2.63040 R11 2.04665 0.00000 0.00000 0.00000 -0.00001 2.04665 R12 2.67610 0.00000 0.00003 -0.00001 0.00002 2.67611 R13 1.87794 0.00992 0.00000 0.00000 0.00000 1.87794 R14 3.71990 -0.00001 -0.00003 -0.00005 -0.00008 3.71982 R15 2.47829 0.00000 0.00000 0.00000 0.00000 2.47829 R16 2.57119 0.00000 -0.00006 0.00001 -0.00005 2.57114 R17 2.63825 -0.00001 0.00001 -0.00002 -0.00001 2.63824 R18 2.63230 0.00000 0.00001 0.00000 0.00001 2.63231 R19 2.61716 0.00001 -0.00002 0.00003 0.00001 2.61717 R20 2.60741 0.00000 0.00000 0.00000 0.00000 2.60740 R21 2.59719 0.00001 0.00001 0.00003 0.00004 2.59722 R22 2.62292 0.00000 -0.00001 0.00000 0.00000 2.62292 R23 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R24 2.63018 0.00000 -0.00001 0.00001 0.00000 2.63018 R25 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R26 2.64950 0.00000 0.00001 0.00000 0.00000 2.64950 R27 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R28 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R29 2.58998 0.00001 0.00006 0.00002 0.00008 2.59006 R30 2.53516 -0.00001 -0.00003 0.00000 -0.00003 2.53513 R31 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63595 R32 2.60148 0.00000 0.00003 0.00000 0.00003 2.60151 R33 2.59157 0.00000 -0.00005 0.00000 -0.00005 2.59152 R34 2.63824 0.00000 0.00000 0.00000 0.00001 2.63824 R35 2.59393 0.00001 0.00001 0.00001 0.00002 2.59395 R36 2.64323 0.00000 -0.00001 0.00000 -0.00001 2.64321 R37 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R38 2.63976 0.00000 -0.00001 0.00000 -0.00001 2.63975 R39 2.84406 0.00000 -0.00001 0.00000 0.00000 2.84406 R40 2.63885 0.00000 0.00001 0.00000 0.00001 2.63886 R41 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R42 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R43 3.68147 0.00000 0.00006 0.00000 0.00006 3.68153 R44 3.83087 0.00001 -0.00001 0.00004 0.00002 3.83089 R45 3.86153 0.00001 -0.00005 0.00005 0.00001 3.86153 R46 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R47 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 R48 2.79982 0.00000 -0.00001 0.00000 -0.00001 2.79981 R49 2.76945 0.00000 -0.00002 0.00001 -0.00001 2.76944 R50 2.76229 0.00000 -0.00003 0.00000 -0.00003 2.76226 R51 2.07613 0.00000 0.00000 0.00000 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-0.00014 -0.00023 -1.57964 D160 -0.51035 0.00000 -0.00004 -0.00016 -0.00020 -0.51055 D161 2.67365 0.00000 -0.00007 -0.00014 -0.00021 2.67344 D162 -3.06972 0.00000 -0.00003 0.00001 -0.00002 -3.06973 D163 0.07031 0.00000 -0.00003 0.00001 -0.00002 0.07029 D164 0.01206 0.00000 0.00000 0.00000 0.00000 0.01205 D165 -3.13110 0.00000 0.00000 0.00000 -0.00001 -3.13111 D166 -0.16590 0.00000 -0.00002 0.00000 -0.00002 -0.16592 D167 3.07165 0.00000 0.00002 -0.00001 0.00001 3.07165 D168 3.03188 0.00000 -0.00004 0.00001 -0.00003 3.03185 D169 -0.01376 0.00000 -0.00001 0.00000 0.00000 -0.01376 D170 -0.00116 0.00000 0.00000 0.00000 0.00001 -0.00115 D171 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D172 -3.14117 0.00000 0.00001 0.00000 0.00001 -3.14116 D173 0.00328 0.00000 0.00001 0.00000 0.00001 0.00329 D174 -3.03689 0.00000 0.00005 -0.00001 0.00005 -3.03684 D175 0.10765 0.00000 0.00006 -0.00001 0.00005 0.10770 D176 0.00448 0.00000 0.00001 0.00000 0.00001 0.00449 D177 -3.13417 0.00000 0.00002 -0.00001 0.00001 -3.13415 D178 -0.00761 0.00000 0.00000 0.00000 0.00000 -0.00761 D179 3.14113 0.00000 0.00000 -0.00001 0.00000 3.14112 D180 3.13112 0.00000 0.00000 0.00000 0.00000 3.13113 D181 -0.00333 0.00000 0.00000 -0.00001 0.00000 -0.00333 D182 0.00620 0.00000 -0.00001 0.00000 -0.00001 0.00619 D183 3.14076 0.00000 -0.00001 0.00001 0.00000 3.14075 D184 -3.13853 0.00000 -0.00002 0.00001 -0.00001 -3.13854 D185 -0.00398 0.00000 -0.00002 0.00002 0.00000 -0.00398 D186 -3.08122 0.00000 -0.00004 0.00001 -0.00003 -3.08125 D187 0.05461 0.00000 -0.00003 0.00001 -0.00003 0.05458 D188 0.01626 0.00000 -0.00001 0.00000 -0.00002 0.01625 D189 -3.13110 0.00000 -0.00001 -0.00001 -0.00002 -3.13111 D190 -0.05435 0.00000 0.00016 0.00017 0.00034 -0.05401 D191 3.08226 0.00000 0.00003 -0.00001 0.00002 3.08229 D192 3.12939 0.00000 0.00014 0.00018 0.00033 3.12972 D193 -0.01718 0.00000 0.00001 0.00000 0.00001 -0.01717 D194 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00577 D195 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D196 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D197 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D198 -3.13905 0.00000 -0.00013 -0.00018 -0.00032 -3.13937 D199 0.00738 0.00000 -0.00011 -0.00017 -0.00029 0.00709 D200 0.00765 0.00000 0.00000 0.00001 0.00001 0.00765 D201 -3.12911 0.00000 0.00002 0.00002 0.00004 -3.12907 D202 -0.00333 0.00000 0.00001 0.00001 0.00002 -0.00331 D203 3.14053 0.00000 0.00001 -0.00001 0.00001 3.14053 D204 3.13595 0.00000 0.00001 0.00001 0.00002 3.13598 D205 -0.00338 0.00000 0.00002 0.00000 0.00001 -0.00337 D206 0.00261 0.00000 -0.00002 -0.00001 -0.00002 0.00259 D207 -3.14121 0.00000 -0.00002 0.00000 -0.00001 -3.14122 D208 3.13904 0.00000 -0.00003 -0.00002 -0.00006 3.13898 D209 -0.00478 0.00000 -0.00003 -0.00001 -0.00005 -0.00482 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-3.064866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4669 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2963 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3938 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4353 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4272 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4046 -DE/DX = 0.0 ! ! R9 R(4,9) 1.318 -DE/DX = 0.0 ! ! R10 R(5,6) 1.392 -DE/DX = 0.0 ! ! R11 R(5,8) 1.083 -DE/DX = 0.0 ! ! R12 R(6,23) 1.4161 -DE/DX = 0.0 ! ! R13 R(9,10) 0.9938 -DE/DX = 0.0099 ! ! R14 R(11,36) 1.9685 -DE/DX = 0.0 ! ! R15 R(12,33) 1.3115 -DE/DX = 0.0 ! ! R16 R(12,35) 1.3606 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3961 -DE/DX = 0.0 ! ! R18 R(13,15) 1.393 -DE/DX = 0.0 ! ! R19 R(13,33) 1.3849 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3798 -DE/DX = 0.0 ! ! R21 R(14,35) 1.3744 -DE/DX = 0.0 ! ! R22 R(15,17) 1.388 -DE/DX = 0.0 ! ! R23 R(15,18) 1.084 -DE/DX = 0.0 ! ! R24 R(16,19) 1.3918 -DE/DX = 0.0 ! ! R25 R(16,20) 1.0836 -DE/DX = 0.0 ! ! R26 R(17,19) 1.4021 -DE/DX = 0.0 ! ! R27 R(17,21) 1.0849 -DE/DX = 0.0 ! ! R28 R(19,22) 1.0847 -DE/DX = 0.0 ! ! R29 R(23,34) 1.3706 -DE/DX = 0.0 ! ! R30 R(23,37) 1.3415 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3949 -DE/DX = 0.0 ! ! R32 R(24,26) 1.3766 -DE/DX = 0.0 ! ! R33 R(24,34) 1.3714 -DE/DX = 0.0 ! ! R34 R(25,27) 1.3961 -DE/DX = 0.0 ! ! R35 R(25,37) 1.3726 -DE/DX = 0.0 ! ! R36 R(26,28) 1.3987 -DE/DX = 0.0 ! ! R37 R(26,29) 1.0833 -DE/DX = 0.0 ! ! R38 R(27,30) 1.3969 -DE/DX = 0.0 ! ! R39 R(27,38) 1.505 -DE/DX = 0.0 ! ! R40 R(28,30) 1.3964 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0842 -DE/DX = 0.0 ! ! R42 R(30,32) 1.0863 -DE/DX = 0.0 ! ! R43 R(36,37) 1.9481 -DE/DX = 0.0 ! ! R44 R(36,50) 2.0272 -DE/DX = 0.0 ! ! R45 R(36,60) 2.0434 -DE/DX = 0.0 ! ! R46 R(38,39) 1.0972 -DE/DX = 0.0 ! ! R47 R(38,40) 1.1003 -DE/DX = 0.0 ! ! R48 R(38,41) 1.4816 -DE/DX = 0.0 ! ! R49 R(41,42) 1.4655 -DE/DX = 0.0 ! ! R50 R(41,45) 1.4617 -DE/DX = 0.0 ! ! R51 R(42,43) 1.0986 -DE/DX = 0.0 ! ! R52 R(42,44) 1.0957 -DE/DX = 0.0 ! ! R53 R(42,48) 1.5142 -DE/DX = 0.0 ! ! R54 R(45,46) 1.0955 -DE/DX = 0.0 ! ! R55 R(45,47) 1.0996 -DE/DX = 0.0 ! ! R56 R(45,58) 1.5144 -DE/DX = 0.0 ! ! R57 R(48,49) 1.3864 -DE/DX = 0.0 ! ! R58 R(48,50) 1.3417 -DE/DX = 0.0 ! ! R59 R(49,51) 1.3901 -DE/DX = 0.0 ! ! R60 R(49,52) 1.0845 -DE/DX = 0.0 ! ! R61 R(50,53) 1.339 -DE/DX = 0.0 ! ! R62 R(51,54) 1.3891 -DE/DX = 0.0 ! ! R63 R(51,55) 1.085 -DE/DX = 0.0 ! ! R64 R(53,54) 1.3848 -DE/DX = 0.0 ! ! R65 R(53,56) 1.0851 -DE/DX = 0.0 ! ! R66 R(54,57) 1.0834 -DE/DX = 0.0 ! ! R67 R(58,59) 1.3882 -DE/DX = 0.0 ! ! R68 R(58,60) 1.3414 -DE/DX = 0.0 ! ! R69 R(59,61) 1.3887 -DE/DX = 0.0 ! ! R70 R(59,62) 1.0847 -DE/DX = 0.0 ! ! R71 R(60,63) 1.3404 -DE/DX = 0.0 ! ! R72 R(61,64) 1.3898 -DE/DX = 0.0 ! ! R73 R(61,65) 1.085 -DE/DX = 0.0 ! ! R74 R(63,64) 1.3837 -DE/DX = 0.0 ! ! R75 R(63,66) 1.0852 -DE/DX = 0.0 ! ! R76 R(64,67) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.552 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.7685 -DE/DX = 0.0 ! ! A3 A(6,1,11) 122.678 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1964 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.923 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.8762 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5186 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.6762 -DE/DX = 0.0 ! ! A9 A(4,3,12) 118.8037 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6129 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.9049 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.4818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.036 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.2969 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.6637 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.0676 -DE/DX = 0.0 ! ! A17 A(1,6,23) 121.9027 -DE/DX = 0.0 ! ! A18 A(5,6,23) 120.0296 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.4044 -DE/DX = 0.0 ! ! A20 A(1,11,36) 129.1489 -DE/DX = 0.0 ! ! A21 A(3,12,33) 125.4885 -DE/DX = 0.0 ! ! A22 A(3,12,35) 120.054 -DE/DX = 0.0 ! ! A23 A(33,12,35) 114.4575 -DE/DX = 0.0 ! ! A24 A(14,13,15) 119.9354 -DE/DX = 0.0 ! ! A25 A(14,13,33) 108.0893 -DE/DX = 0.0 ! ! A26 A(15,13,33) 131.9753 -DE/DX = 0.0 ! ! A27 A(13,14,16) 123.9015 -DE/DX = 0.0 ! ! A28 A(13,14,35) 107.8289 -DE/DX = 0.0 ! ! A29 A(16,14,35) 128.2696 -DE/DX = 0.0 ! ! A30 A(13,15,17) 117.1761 -DE/DX = 0.0 ! ! A31 A(13,15,18) 120.9844 -DE/DX = 0.0 ! ! A32 A(17,15,18) 121.8395 -DE/DX = 0.0 ! ! A33 A(14,16,19) 115.6492 -DE/DX = 0.0 ! ! A34 A(14,16,20) 122.0156 -DE/DX = 0.0 ! ! A35 A(19,16,20) 122.3352 -DE/DX = 0.0 ! ! A36 A(15,17,19) 121.7616 -DE/DX = 0.0 ! ! A37 A(15,17,21) 119.2696 -DE/DX = 0.0 ! ! A38 A(19,17,21) 118.9689 -DE/DX = 0.0 ! ! A39 A(16,19,17) 121.5762 -DE/DX = 0.0 ! ! A40 A(16,19,22) 119.1607 -DE/DX = 0.0 ! ! A41 A(17,19,22) 119.2632 -DE/DX = 0.0 ! ! A42 A(6,23,34) 119.9558 -DE/DX = 0.0 ! ! A43 A(6,23,37) 128.7605 -DE/DX = 0.0 ! ! A44 A(34,23,37) 111.2829 -DE/DX = 0.0 ! ! A45 A(25,24,26) 123.1981 -DE/DX = 0.0 ! ! A46 A(25,24,34) 107.7778 -DE/DX = 0.0 ! ! A47 A(26,24,34) 129.0237 -DE/DX = 0.0 ! ! A48 A(24,25,27) 121.3389 -DE/DX = 0.0 ! ! A49 A(24,25,37) 108.0502 -DE/DX = 0.0 ! ! A50 A(27,25,37) 130.6103 -DE/DX = 0.0 ! ! A51 A(24,26,28) 115.7388 -DE/DX = 0.0 ! ! A52 A(24,26,29) 122.0593 -DE/DX = 0.0 ! ! A53 A(28,26,29) 122.2016 -DE/DX = 0.0 ! ! A54 A(25,27,30) 115.8505 -DE/DX = 0.0 ! ! A55 A(25,27,38) 121.3639 -DE/DX = 0.0 ! ! A56 A(30,27,38) 122.5952 -DE/DX = 0.0 ! ! A57 A(26,28,30) 121.733 -DE/DX = 0.0 ! ! A58 A(26,28,31) 119.1138 -DE/DX = 0.0 ! ! A59 A(30,28,31) 119.153 -DE/DX = 0.0 ! ! A60 A(27,30,28) 122.131 -DE/DX = 0.0 ! ! A61 A(27,30,32) 118.9821 -DE/DX = 0.0 ! ! A62 A(28,30,32) 118.881 -DE/DX = 0.0 ! ! A63 A(12,33,13) 105.1535 -DE/DX = 0.0 ! ! A64 A(23,34,24) 106.1348 -DE/DX = 0.0 ! ! A65 A(12,35,14) 104.4709 -DE/DX = 0.0 ! ! A66 A(11,36,37) 92.6095 -DE/DX = 0.0 ! ! A67 A(11,36,50) 101.5065 -DE/DX = 0.0 ! ! A68 A(11,36,60) 101.2104 -DE/DX = 0.0 ! ! A69 A(37,36,50) 122.4324 -DE/DX = 0.0 ! ! A70 A(37,36,60) 117.0917 -DE/DX = 0.0 ! ! A71 A(50,36,60) 114.2306 -DE/DX = 0.0 ! ! A72 A(23,37,25) 106.7448 -DE/DX = 0.0 ! ! A73 A(23,37,36) 122.8854 -DE/DX = 0.0 ! ! A74 A(25,37,36) 128.2122 -DE/DX = 0.0 ! ! A75 A(27,38,39) 109.4482 -DE/DX = 0.0 ! ! A76 A(27,38,40) 109.8169 -DE/DX = 0.0 ! ! A77 A(27,38,41) 114.4734 -DE/DX = 0.0 ! ! A78 A(39,38,40) 106.7216 -DE/DX = 0.0 ! ! A79 A(39,38,41) 105.9262 -DE/DX = 0.0 ! ! A80 A(40,38,41) 110.1088 -DE/DX = 0.0 ! ! A81 A(38,41,42) 110.8406 -DE/DX = 0.0 ! ! A82 A(38,41,45) 112.8545 -DE/DX = 0.0 ! ! A83 A(42,41,45) 112.393 -DE/DX = 0.0 ! ! A84 A(41,42,43) 111.7162 -DE/DX = 0.0 ! ! A85 A(41,42,44) 108.2014 -DE/DX = 0.0 ! ! A86 A(41,42,48) 112.1142 -DE/DX = 0.0 ! ! A87 A(43,42,44) 106.7415 -DE/DX = 0.0 ! ! A88 A(43,42,48) 110.2226 -DE/DX = 0.0 ! ! A89 A(44,42,48) 107.5896 -DE/DX = 0.0 ! ! A90 A(41,45,46) 107.3082 -DE/DX = 0.0 ! ! A91 A(41,45,47) 112.2376 -DE/DX = 0.0 ! ! A92 A(41,45,58) 112.0077 -DE/DX = 0.0 ! ! A93 A(46,45,47) 106.745 -DE/DX = 0.0 ! ! A94 A(46,45,58) 108.4331 -DE/DX = 0.0 ! ! A95 A(47,45,58) 109.867 -DE/DX = 0.0 ! ! A96 A(42,48,49) 122.5291 -DE/DX = 0.0 ! ! A97 A(42,48,50) 116.1632 -DE/DX = 0.0 ! ! A98 A(49,48,50) 121.2254 -DE/DX = 0.0 ! ! A99 A(48,49,51) 119.0157 -DE/DX = 0.0 ! ! A100 A(48,49,52) 120.0014 -DE/DX = 0.0 ! ! A101 A(51,49,52) 120.9828 -DE/DX = 0.0 ! ! A102 A(36,50,48) 117.7303 -DE/DX = 0.0 ! ! A103 A(36,50,53) 122.0508 -DE/DX = 0.0 ! ! A104 A(48,50,53) 119.9802 -DE/DX = 0.0 ! ! A105 A(49,51,54) 119.3404 -DE/DX = 0.0 ! ! A106 A(49,51,55) 120.1587 -DE/DX = 0.0 ! ! A107 A(54,51,55) 120.5008 -DE/DX = 0.0 ! ! A108 A(50,53,54) 121.9971 -DE/DX = 0.0 ! ! A109 A(50,53,56) 115.6308 -DE/DX = 0.0 ! ! A110 A(54,53,56) 122.3719 -DE/DX = 0.0 ! ! A111 A(51,54,53) 118.4359 -DE/DX = 0.0 ! ! A112 A(51,54,57) 121.4891 -DE/DX = 0.0 ! ! A113 A(53,54,57) 120.0737 -DE/DX = 0.0 ! ! A114 A(45,58,59) 121.716 -DE/DX = 0.0 ! ! A115 A(45,58,60) 117.1052 -DE/DX = 0.0 ! ! A116 A(59,58,60) 121.1332 -DE/DX = 0.0 ! ! A117 A(58,59,61) 119.1412 -DE/DX = 0.0 ! ! A118 A(58,59,62) 119.8761 -DE/DX = 0.0 ! ! A119 A(61,59,62) 120.9819 -DE/DX = 0.0 ! ! A120 A(36,60,58) 118.8079 -DE/DX = 0.0 ! ! A121 A(36,60,63) 121.2934 -DE/DX = 0.0 ! ! A122 A(58,60,63) 119.8981 -DE/DX = 0.0 ! ! A123 A(59,61,64) 119.2984 -DE/DX = 0.0 ! ! A124 A(59,61,65) 120.1801 -DE/DX = 0.0 ! ! A125 A(64,61,65) 120.5214 -DE/DX = 0.0 ! ! A126 A(60,63,64) 122.126 -DE/DX = 0.0 ! ! A127 A(60,63,66) 115.555 -DE/DX = 0.0 ! ! A128 A(64,63,66) 122.3184 -DE/DX = 0.0 ! ! A129 A(61,64,63) 118.3961 -DE/DX = 0.0 ! ! A130 A(61,64,67) 121.4876 -DE/DX = 0.0 ! ! A131 A(63,64,67) 120.1162 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9633 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.8065 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -178.5952 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.6349 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5074 -DE/DX = 0.0 ! ! D6 D(2,1,6,23) 178.4268 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 178.0329 -DE/DX = 0.0 ! ! D8 D(11,1,6,23) -2.033 -DE/DX = 0.0 ! ! D9 D(2,1,11,36) 174.7131 -DE/DX = 0.0 ! ! D10 D(6,1,11,36) -4.8262 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0887 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 179.6376 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -179.1197 -DE/DX = 0.0 ! ! D14 D(7,2,3,12) 0.4291 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.6024 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 179.6134 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.826 -DE/DX = 0.0 ! ! D18 D(12,3,4,9) 0.0418 -DE/DX = 0.0 ! ! D19 D(2,3,12,33) -179.6337 -DE/DX = 0.0 ! ! D20 D(2,3,12,35) 0.3358 -DE/DX = 0.0 ! ! D21 D(4,3,12,33) -0.0903 -DE/DX = 0.0 ! ! D22 D(4,3,12,35) 179.8793 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0109 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) -179.3273 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 179.8044 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) 0.4662 -DE/DX = 0.0 ! ! D27 D(3,4,9,10) 0.0722 -DE/DX = 0.0 ! ! D28 D(5,4,9,10) -179.7184 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 1.0453 -DE/DX = 0.0 ! ! D30 D(4,5,6,23) -178.8901 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.6383 -DE/DX = 0.0 ! ! D32 D(8,5,6,23) 0.4263 -DE/DX = 0.0 ! ! D33 D(1,6,23,34) 176.1268 -DE/DX = 0.0 ! ! D34 D(1,6,23,37) -3.5079 -DE/DX = 0.0 ! ! D35 D(5,6,23,34) -3.9403 -DE/DX = 0.0 ! ! D36 D(5,6,23,37) 176.425 -DE/DX = 0.0 ! ! D37 D(1,11,36,37) 11.5114 -DE/DX = 0.0 ! ! D38 D(1,11,36,50) 135.3703 -DE/DX = 0.0 ! ! D39 D(1,11,36,60) -106.7691 -DE/DX = 0.0 ! ! D40 D(3,12,33,13) 179.9945 -DE/DX = 0.0 ! ! D41 D(35,12,33,13) 0.0235 -DE/DX = 0.0 ! ! D42 D(3,12,35,14) -179.9974 -DE/DX = 0.0 ! ! D43 D(33,12,35,14) -0.0246 -DE/DX = 0.0 ! ! D44 D(15,13,14,16) -0.0117 -DE/DX = 0.0 ! ! D45 D(15,13,14,35) 179.9997 -DE/DX = 0.0 ! ! D46 D(33,13,14,16) 179.9867 -DE/DX = 0.0 ! ! D47 D(33,13,14,35) -0.0019 -DE/DX = 0.0 ! ! D48 D(14,13,15,17) 0.0037 -DE/DX = 0.0 ! ! D49 D(14,13,15,18) 179.9886 -DE/DX = 0.0 ! ! D50 D(33,13,15,17) -179.9943 -DE/DX = 0.0 ! ! D51 D(33,13,15,18) -0.0094 -DE/DX = 0.0 ! ! D52 D(14,13,33,12) -0.0125 -DE/DX = 0.0 ! ! D53 D(15,13,33,12) 179.9857 -DE/DX = 0.0 ! ! D54 D(13,14,16,19) 0.0108 -DE/DX = 0.0 ! ! D55 D(13,14,16,20) -179.9649 -DE/DX = 0.0 ! ! D56 D(35,14,16,19) 179.997 -DE/DX = 0.0 ! ! D57 D(35,14,16,20) 0.0212 -DE/DX = 0.0 ! ! D58 D(13,14,35,12) 0.0149 -DE/DX = 0.0 ! ! D59 D(16,14,35,12) -179.9731 -DE/DX = 0.0 ! ! D60 D(13,15,17,19) 0.0041 -DE/DX = 0.0 ! ! D61 D(13,15,17,21) 179.9891 -DE/DX = 0.0 ! ! D62 D(18,15,17,19) -179.9806 -DE/DX = 0.0 ! ! D63 D(18,15,17,21) 0.0044 -DE/DX = 0.0 ! ! D64 D(14,16,19,17) -0.0026 -DE/DX = 0.0 ! ! D65 D(14,16,19,22) -179.9843 -DE/DX = 0.0 ! ! D66 D(20,16,19,17) 179.9731 -DE/DX = 0.0 ! ! D67 D(20,16,19,22) -0.0087 -DE/DX = 0.0 ! ! D68 D(15,17,19,16) -0.0047 -DE/DX = 0.0 ! ! D69 D(15,17,19,22) 179.977 -DE/DX = 0.0 ! ! D70 D(21,17,19,16) -179.9898 -DE/DX = 0.0 ! ! D71 D(21,17,19,22) -0.0081 -DE/DX = 0.0 ! ! D72 D(6,23,34,24) -178.7051 -DE/DX = 0.0 ! ! D73 D(37,23,34,24) 0.9892 -DE/DX = 0.0 ! ! D74 D(6,23,37,25) 179.0137 -DE/DX = 0.0 ! ! D75 D(6,23,37,36) 14.4859 -DE/DX = 0.0 ! ! D76 D(34,23,37,25) -0.6466 -DE/DX = 0.0 ! ! D77 D(34,23,37,36) -165.1745 -DE/DX = 0.0 ! ! D78 D(26,24,25,27) 0.515 -DE/DX = 0.0 ! ! D79 D(26,24,25,37) -179.2346 -DE/DX = 0.0 ! ! D80 D(34,24,25,27) -179.6937 -DE/DX = 0.0 ! ! D81 D(34,24,25,37) 0.5567 -DE/DX = 0.0 ! ! D82 D(25,24,26,28) 0.2883 -DE/DX = 0.0 ! ! D83 D(25,24,26,29) -179.9209 -DE/DX = 0.0 ! ! D84 D(34,24,26,28) -179.4559 -DE/DX = 0.0 ! ! D85 D(34,24,26,29) 0.3349 -DE/DX = 0.0 ! ! D86 D(25,24,34,23) -0.9208 -DE/DX = 0.0 ! ! D87 D(26,24,34,23) 178.8544 -DE/DX = 0.0 ! ! D88 D(24,25,27,30) -1.1011 -DE/DX = 0.0 ! ! D89 D(24,25,27,38) 174.0085 -DE/DX = 0.0 ! ! D90 D(37,25,27,30) 178.5853 -DE/DX = 0.0 ! ! D91 D(37,25,27,38) -6.3051 -DE/DX = 0.0 ! ! D92 D(24,25,37,23) 0.0464 -DE/DX = 0.0 ! ! D93 D(24,25,37,36) 163.4807 -DE/DX = 0.0 ! ! D94 D(27,25,37,23) -179.6719 -DE/DX = 0.0 ! ! D95 D(27,25,37,36) -16.2376 -DE/DX = 0.0 ! ! D96 D(24,26,28,30) -0.4524 -DE/DX = 0.0 ! ! D97 D(24,26,28,31) 179.6831 -DE/DX = 0.0 ! ! D98 D(29,26,28,30) 179.7572 -DE/DX = 0.0 ! ! D99 D(29,26,28,31) -0.1074 -DE/DX = 0.0 ! ! D100 D(25,27,30,28) 0.9424 -DE/DX = 0.0 ! ! D101 D(25,27,30,32) -179.9499 -DE/DX = 0.0 ! ! D102 D(38,27,30,28) -174.101 -DE/DX = 0.0 ! ! D103 D(38,27,30,32) 5.0068 -DE/DX = 0.0 ! ! D104 D(25,27,38,39) -72.713 -DE/DX = 0.0 ! ! D105 D(25,27,38,40) 170.4419 -DE/DX = 0.0 ! ! D106 D(25,27,38,41) 46.0018 -DE/DX = 0.0 ! ! D107 D(30,27,38,39) 102.0623 -DE/DX = 0.0 ! ! D108 D(30,27,38,40) -14.7829 -DE/DX = 0.0 ! ! D109 D(30,27,38,41) -139.2229 -DE/DX = 0.0 ! ! D110 D(26,28,30,27) -0.177 -DE/DX = 0.0 ! ! D111 D(26,28,30,32) -179.2857 -DE/DX = 0.0 ! ! D112 D(31,28,30,27) 179.6875 -DE/DX = 0.0 ! ! D113 D(31,28,30,32) 0.5788 -DE/DX = 0.0 ! ! D114 D(11,36,37,23) -15.2044 -DE/DX = 0.0 ! ! D115 D(11,36,37,25) -176.2313 -DE/DX = 0.0 ! ! D116 D(50,36,37,23) -120.6039 -DE/DX = 0.0 ! ! D117 D(50,36,37,25) 78.3692 -DE/DX = 0.0 ! ! D118 D(60,36,37,23) 88.7951 -DE/DX = 0.0 ! ! D119 D(60,36,37,25) -72.2318 -DE/DX = 0.0 ! ! D120 D(11,36,50,48) 168.2451 -DE/DX = 0.0 ! ! D121 D(11,36,50,53) -17.3739 -DE/DX = 0.0 ! ! D122 D(37,36,50,48) -91.1288 -DE/DX = 0.0 ! ! D123 D(37,36,50,53) 83.2522 -DE/DX = 0.0 ! ! D124 D(60,36,50,48) 60.2348 -DE/DX = 0.0 ! ! D125 D(60,36,50,53) -125.3842 -DE/DX = 0.0 ! ! D126 D(11,36,60,58) 167.9385 -DE/DX = 0.0 ! ! D127 D(11,36,60,63) -11.7722 -DE/DX = 0.0 ! ! D128 D(37,36,60,58) 69.1076 -DE/DX = 0.0 ! ! D129 D(37,36,60,63) -110.6031 -DE/DX = 0.0 ! ! D130 D(50,36,60,58) -83.8693 -DE/DX = 0.0 ! ! D131 D(50,36,60,63) 96.42 -DE/DX = 0.0 ! ! D132 D(27,38,41,42) -169.1617 -DE/DX = 0.0 ! ! D133 D(27,38,41,45) 63.7675 -DE/DX = 0.0 ! ! D134 D(39,38,41,42) -48.4774 -DE/DX = 0.0 ! ! D135 D(39,38,41,45) -175.5481 -DE/DX = 0.0 ! ! D136 D(40,38,41,42) 66.5533 -DE/DX = 0.0 ! ! D137 D(40,38,41,45) -60.5175 -DE/DX = 0.0 ! ! D138 D(38,41,42,43) -41.1315 -DE/DX = 0.0 ! ! D139 D(38,41,42,44) -158.3476 -DE/DX = 0.0 ! ! D140 D(38,41,42,48) 83.1638 -DE/DX = 0.0 ! ! D141 D(45,41,42,43) 86.1927 -DE/DX = 0.0 ! ! D142 D(45,41,42,44) -31.0234 -DE/DX = 0.0 ! ! D143 D(45,41,42,48) -149.5121 -DE/DX = 0.0 ! ! D144 D(38,41,45,46) -39.4858 -DE/DX = 0.0 ! ! D145 D(38,41,45,47) 77.4785 -DE/DX = 0.0 ! ! D146 D(38,41,45,58) -158.3789 -DE/DX = 0.0 ! ! D147 D(42,41,45,46) -165.73 -DE/DX = 0.0 ! ! D148 D(42,41,45,47) -48.7656 -DE/DX = 0.0 ! ! D149 D(42,41,45,58) 75.3769 -DE/DX = 0.0 ! ! D150 D(41,42,48,49) -147.1292 -DE/DX = 0.0 ! ! D151 D(41,42,48,50) 36.1361 -DE/DX = 0.0 ! ! D152 D(43,42,48,49) -22.0075 -DE/DX = 0.0 ! ! D153 D(43,42,48,50) 161.2578 -DE/DX = 0.0 ! ! D154 D(44,42,48,49) 94.0208 -DE/DX = 0.0 ! ! D155 D(44,42,48,50) -82.7139 -DE/DX = 0.0 ! ! D156 D(41,45,58,59) -154.6967 -DE/DX = 0.0 ! ! D157 D(41,45,58,60) 27.7334 -DE/DX = 0.0 ! ! D158 D(46,45,58,59) 87.0765 -DE/DX = 0.0 ! ! D159 D(46,45,58,60) -90.4933 -DE/DX = 0.0 ! ! D160 D(47,45,58,59) -29.2411 -DE/DX = 0.0 ! ! D161 D(47,45,58,60) 153.189 -DE/DX = 0.0 ! ! D162 D(42,48,49,51) -175.8818 -DE/DX = 0.0 ! ! D163 D(42,48,49,52) 4.0283 -DE/DX = 0.0 ! ! D164 D(50,48,49,51) 0.6908 -DE/DX = 0.0 ! ! D165 D(50,48,49,52) -179.3991 -DE/DX = 0.0 ! ! D166 D(42,48,50,36) -9.5055 -DE/DX = 0.0 ! ! D167 D(42,48,50,53) 175.9923 -DE/DX = 0.0 ! ! D168 D(49,48,50,36) 173.7139 -DE/DX = 0.0 ! ! D169 D(49,48,50,53) -0.7883 -DE/DX = 0.0 ! ! D170 D(48,49,51,54) -0.0664 -DE/DX = 0.0 ! ! D171 D(48,49,51,55) -179.903 -DE/DX = 0.0 ! ! D172 D(52,49,51,54) -179.9756 -DE/DX = 0.0 ! ! D173 D(52,49,51,55) 0.1878 -DE/DX = 0.0 ! ! D174 D(36,50,53,54) -174.0009 -DE/DX = 0.0 ! ! D175 D(36,50,53,56) 6.1679 -DE/DX = 0.0 ! ! D176 D(48,50,53,54) 0.2568 -DE/DX = 0.0 ! ! D177 D(48,50,53,56) -179.5745 -DE/DX = 0.0 ! ! D178 D(49,51,54,53) -0.4359 -DE/DX = 0.0 ! ! D179 D(49,51,54,57) 179.9733 -DE/DX = 0.0 ! ! D180 D(55,51,54,53) 179.4001 -DE/DX = 0.0 ! ! D181 D(55,51,54,57) -0.1906 -DE/DX = 0.0 ! ! D182 D(50,53,54,51) 0.3555 -DE/DX = 0.0 ! ! D183 D(50,53,54,57) 179.9522 -DE/DX = 0.0 ! ! D184 D(56,53,54,51) -179.8246 -DE/DX = 0.0 ! ! D185 D(56,53,54,57) -0.2279 -DE/DX = 0.0 ! ! D186 D(45,58,59,61) -176.541 -DE/DX = 0.0 ! ! D187 D(45,58,59,62) 3.1286 -DE/DX = 0.0 ! ! D188 D(60,58,59,61) 0.9317 -DE/DX = 0.0 ! ! D189 D(60,58,59,62) -179.3987 -DE/DX = 0.0 ! ! D190 D(45,58,60,36) -3.1141 -DE/DX = 0.0 ! ! D191 D(45,58,60,63) 176.6007 -DE/DX = 0.0 ! ! D192 D(59,58,60,36) 179.301 -DE/DX = 0.0 ! ! D193 D(59,58,60,63) -0.9842 -DE/DX = 0.0 ! ! D194 D(58,59,61,64) -0.3304 -DE/DX = 0.0 ! ! D195 D(58,59,61,65) 179.8017 -DE/DX = 0.0 ! ! D196 D(62,59,61,64) -179.9963 -DE/DX = 0.0 ! ! D197 D(62,59,61,65) 0.1358 -DE/DX = 0.0 ! ! D198 D(36,60,63,64) -179.8543 -DE/DX = 0.0 ! ! D199 D(36,60,63,66) 0.4229 -DE/DX = 0.0 ! ! D200 D(58,60,63,64) 0.438 -DE/DX = 0.0 ! ! D201 D(58,60,63,66) -179.2848 -DE/DX = 0.0 ! ! D202 D(59,61,64,63) -0.1905 -DE/DX = 0.0 ! ! D203 D(59,61,64,67) 179.9389 -DE/DX = 0.0 ! ! D204 D(65,61,64,63) 179.6769 -DE/DX = 0.0 ! ! D205 D(65,61,64,67) -0.1937 -DE/DX = 0.0 ! ! D206 D(60,63,64,61) 0.1497 -DE/DX = 0.0 ! ! D207 D(60,63,64,67) -179.9778 -DE/DX = 0.0 ! ! D208 D(66,63,64,61) 179.8538 -DE/DX = 0.0 ! ! D209 D(66,63,64,67) -0.2738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141431 0.121276 -0.178721 2 6 0 2.495221 -0.262012 -0.140028 3 6 0 3.547357 0.652166 -0.136041 4 6 0 3.213514 2.047641 -0.171608 5 6 0 1.872057 2.461145 -0.221543 6 6 0 0.818999 1.551019 -0.238412 7 1 0 2.703357 -1.324829 -0.099487 8 1 0 1.681801 3.526724 -0.257958 9 8 0 4.139229 2.985762 -0.163269 10 1 0 5.037830 2.562610 -0.131308 11 8 0 0.230876 -0.801015 -0.151480 12 6 0 4.923104 0.275210 -0.089474 13 6 0 7.064003 0.296728 -0.029122 14 6 0 6.642109 -1.034014 -0.013924 15 6 0 8.424240 0.595111 0.003212 16 6 0 7.500741 -2.113101 0.032074 17 6 0 9.307040 -0.474939 0.049863 18 1 0 8.770669 1.622173 -0.008115 19 6 0 8.857161 -1.802781 0.064049 20 1 0 7.139511 -3.134629 0.042130 21 1 0 10.374177 -0.281414 0.075873 22 1 0 9.582881 -2.608130 0.100513 23 6 0 -0.517091 2.014426 -0.312845 24 6 0 -2.141713 3.485292 -0.344155 25 6 0 -2.684294 2.202847 -0.425708 26 6 0 -2.908607 4.628382 -0.324943 27 6 0 -4.063560 2.001635 -0.504585 28 6 0 -4.292211 4.432701 -0.386663 29 1 0 -2.467463 5.615760 -0.262423 30 6 0 -4.850261 3.155491 -0.472098 31 1 0 -4.948288 5.295690 -0.369885 32 1 0 -5.930668 3.057722 -0.529396 33 7 0 5.939565 1.103807 -0.077355 34 8 0 -0.777274 3.359806 -0.286749 35 8 0 5.268295 -1.040373 -0.052584 36 30 0 -1.725971 -0.612870 -0.050071 37 7 0 -1.649560 1.301146 -0.405016 38 6 0 -4.643773 0.630758 -0.726204 39 1 0 -4.466167 0.322316 -1.764029 40 1 0 -5.734873 0.660535 -0.587087 41 7 0 -4.051092 -0.430816 0.120517 42 6 0 -4.480102 -1.757637 -0.330347 43 1 0 -5.543872 -1.769462 -0.604690 44 1 0 -4.361601 -2.457579 0.504247 45 6 0 -4.294505 -0.221625 1.546587 46 1 0 -4.192313 0.851695 1.740662 47 1 0 -5.317001 -0.500603 1.839539 48 6 0 -3.637451 -2.269144 -1.479687 49 6 0 -4.154218 -3.076220 -2.481509 50 7 0 -2.333897 -1.953639 -1.443748 51 6 0 -3.296502 -3.575314 -3.454965 52 1 0 -5.212979 -3.310763 -2.496880 53 6 0 -1.503380 -2.433368 -2.378054 54 6 0 -1.946243 -3.253613 -3.402135 55 1 0 -3.681374 -4.207431 -4.248401 56 1 0 -0.463695 -2.139577 -2.277378 57 1 0 -1.246932 -3.623687 -4.142302 58 6 0 -3.292387 -0.961530 2.407874 59 6 0 -3.590549 -1.345469 3.708184 60 7 0 -2.080999 -1.188306 1.878257 61 6 0 -2.607437 -1.957111 4.474996 62 1 0 -4.579891 -1.160818 4.112672 63 6 0 -1.129166 -1.777553 2.615448 64 6 0 -1.351619 -2.176738 3.921514 65 1 0 -2.821174 -2.261131 5.494392 66 1 0 -0.172929 -1.915849 2.121402 67 1 0 -0.558450 -2.649961 4.487919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244071 0.0424228 0.0387001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -347.40697 -42.37102 -37.35732 -37.35702 -37.35546 Alpha occ. eigenvalues -- -19.40014 -19.36964 -19.28775 -19.26760 -14.56324 Alpha occ. eigenvalues -- -14.56175 -14.55709 -14.53356 -14.48733 -10.47990 Alpha occ. eigenvalues -- -10.44129 -10.44073 -10.43936 -10.42659 -10.42653 Alpha occ. eigenvalues -- -10.42511 -10.42392 -10.42277 -10.41624 -10.40645 Alpha occ. eigenvalues -- -10.40541 -10.40190 -10.40189 -10.39695 -10.39552 Alpha occ. eigenvalues -- -10.39198 -10.39191 -10.39085 -10.38834 -10.38303 Alpha occ. eigenvalues -- -10.37051 -10.36786 -10.36463 -10.36036 -10.35785 Alpha occ. eigenvalues -- -10.35594 -10.33575 -10.33499 -10.33135 -10.33092 Alpha occ. eigenvalues -- -10.33044 -10.32593 -4.96286 -3.35650 -3.35620 Alpha occ. eigenvalues -- -3.35299 -1.31752 -1.28768 -1.19914 -1.18400 Alpha occ. eigenvalues -- -1.17271 -1.16135 -1.14766 -1.12355 -1.08438 Alpha occ. eigenvalues -- -1.04875 -1.01476 -1.01363 -1.01316 -1.00412 Alpha occ. eigenvalues -- -1.00027 -0.99124 -0.96628 -0.95851 -0.92295 Alpha occ. eigenvalues -- -0.91891 -0.90041 -0.89834 -0.88672 -0.86615 Alpha occ. eigenvalues -- -0.84924 -0.84032 -0.83835 -0.83366 -0.81552 Alpha occ. eigenvalues -- -0.80916 -0.79607 -0.78194 -0.77692 -0.77296 Alpha occ. eigenvalues -- -0.74936 -0.73745 -0.73550 -0.72797 -0.72456 Alpha occ. eigenvalues -- -0.70872 -0.70058 -0.69602 -0.68579 -0.67698 Alpha occ. eigenvalues -- -0.67520 -0.66972 -0.66681 -0.66251 -0.66055 Alpha occ. eigenvalues -- -0.65198 -0.64841 -0.64449 -0.64122 -0.63914 Alpha occ. eigenvalues -- -0.63815 -0.63507 -0.62782 -0.62707 -0.62197 Alpha occ. eigenvalues -- -0.61659 -0.61505 -0.61296 -0.60852 -0.60497 Alpha occ. eigenvalues -- -0.60210 -0.59787 -0.59458 -0.58856 -0.58173 Alpha occ. eigenvalues -- -0.57753 -0.57332 -0.57267 -0.57256 -0.56912 Alpha occ. eigenvalues -- -0.56217 -0.55758 -0.54977 -0.54778 -0.54580 Alpha occ. eigenvalues -- -0.53940 -0.53769 -0.53376 -0.52667 -0.52404 Alpha occ. eigenvalues -- -0.52246 -0.51087 -0.50374 -0.49721 -0.49436 Alpha occ. eigenvalues -- -0.49338 -0.49273 -0.48047 -0.47543 -0.46992 Alpha occ. eigenvalues -- -0.46899 -0.46873 -0.44446 -0.43627 -0.43521 Alpha occ. eigenvalues -- -0.43349 -0.42462 -0.41861 -0.39778 -0.39547 Alpha occ. eigenvalues -- -0.37387 -0.36268 -0.34201 -0.29907 Alpha virt. eigenvalues -- -0.12228 -0.11341 -0.11058 -0.08877 -0.08406 Alpha virt. eigenvalues -- -0.06090 -0.04248 -0.02688 -0.00568 0.00155 Alpha virt. eigenvalues -- 0.00419 0.01005 0.01692 0.01942 0.02445 Alpha virt. eigenvalues -- 0.04252 0.04487 0.05447 0.06452 0.06806 Alpha virt. eigenvalues -- 0.07009 0.07325 0.07823 0.08329 0.08544 Alpha virt. eigenvalues -- 0.08797 0.09195 0.09717 0.10042 0.10339 Alpha virt. eigenvalues -- 0.10841 0.11617 0.11825 0.12536 0.12939 Alpha virt. eigenvalues -- 0.13039 0.13335 0.13844 0.14304 0.14872 Alpha virt. eigenvalues -- 0.15306 0.15665 0.16010 0.16168 0.16319 Alpha virt. eigenvalues -- 0.16732 0.16992 0.17152 0.17398 0.18070 Alpha virt. eigenvalues -- 0.18382 0.18707 0.18972 0.19651 0.20767 Alpha virt. eigenvalues -- 0.20936 0.21309 0.22934 0.23057 0.23408 Alpha virt. eigenvalues -- 0.24097 0.24461 0.24951 0.25582 0.26400 Alpha virt. eigenvalues -- 0.26510 0.26742 0.27150 0.28072 0.28643 Alpha virt. eigenvalues -- 0.29372 0.29889 0.30272 0.30427 0.31155 Alpha virt. eigenvalues -- 0.31830 0.32363 0.32912 0.33574 0.34677 Alpha virt. eigenvalues -- 0.35911 0.37494 0.38261 0.39220 0.39959 Alpha virt. eigenvalues -- 0.40696 0.41474 0.41691 0.42271 0.43840 Alpha virt. eigenvalues -- 0.44068 0.44955 0.45562 0.45808 0.46994 Alpha virt. eigenvalues -- 0.47234 0.47989 0.48316 0.48560 0.48987 Alpha virt. eigenvalues -- 0.49220 0.49440 0.49742 0.50113 0.50773 Alpha virt. eigenvalues -- 0.50995 0.51258 0.51434 0.51822 0.52301 Alpha virt. eigenvalues -- 0.52432 0.52789 0.52956 0.53865 0.53923 Alpha virt. eigenvalues -- 0.54098 0.54290 0.54602 0.54770 0.55076 Alpha virt. eigenvalues -- 0.55489 0.55705 0.55805 0.56605 0.57029 Alpha virt. eigenvalues -- 0.57493 0.57560 0.57943 0.58155 0.58692 Alpha virt. eigenvalues -- 0.58875 0.58977 0.59312 0.59477 0.60034 Alpha virt. eigenvalues -- 0.60177 0.60373 0.60538 0.60975 0.61085 Alpha virt. eigenvalues -- 0.61398 0.61844 0.61943 0.62298 0.63030 Alpha virt. eigenvalues -- 0.63068 0.63583 0.63709 0.64178 0.64366 Alpha virt. eigenvalues -- 0.65327 0.65961 0.66087 0.66808 0.67015 Alpha virt. eigenvalues -- 0.68615 0.69173 0.70586 0.71093 0.72115 Alpha virt. eigenvalues -- 0.72804 0.73400 0.74547 0.74895 0.75001 Alpha virt. eigenvalues -- 0.75436 0.76470 0.77026 0.77206 0.78202 Alpha virt. eigenvalues -- 0.78629 0.78724 0.78924 0.79393 0.79994 Alpha virt. eigenvalues -- 0.80425 0.80678 0.81323 0.81642 0.82452 Alpha virt. eigenvalues -- 0.82708 0.83004 0.83319 0.83649 0.83969 Alpha virt. eigenvalues -- 0.84291 0.85381 0.85721 0.85889 0.86109 Alpha virt. eigenvalues -- 0.86260 0.86791 0.86909 0.87547 0.87977 Alpha virt. eigenvalues -- 0.88487 0.88618 0.89197 0.89398 0.90075 Alpha virt. eigenvalues -- 0.90521 0.90929 0.91292 0.91726 0.91985 Alpha virt. eigenvalues -- 0.92500 0.93334 0.93835 0.93965 0.94845 Alpha virt. eigenvalues -- 0.95357 0.96054 0.96084 0.97080 0.97495 Alpha virt. eigenvalues -- 0.97802 0.99161 0.99541 0.99732 1.00288 Alpha virt. eigenvalues -- 1.01050 1.01123 1.02565 1.03256 1.03862 Alpha virt. eigenvalues -- 1.03978 1.04871 1.05429 1.05936 1.07407 Alpha virt. eigenvalues -- 1.09297 1.09901 1.10076 1.10961 1.11305 Alpha virt. eigenvalues -- 1.12341 1.12687 1.13325 1.14367 1.14946 Alpha virt. eigenvalues -- 1.15785 1.16099 1.17194 1.17797 1.18151 Alpha virt. eigenvalues -- 1.18850 1.19131 1.19710 1.20453 1.20492 Alpha virt. eigenvalues -- 1.21443 1.21931 1.22320 1.22491 1.23368 Alpha virt. eigenvalues -- 1.24184 1.25422 1.25682 1.26751 1.27400 Alpha virt. eigenvalues -- 1.27726 1.29302 1.29745 1.30589 1.30725 Alpha virt. eigenvalues -- 1.30845 1.31401 1.32304 1.33303 1.33605 Alpha virt. eigenvalues -- 1.34167 1.35360 1.36322 1.37913 1.38320 Alpha virt. eigenvalues -- 1.38437 1.38750 1.39109 1.40494 1.41124 Alpha virt. eigenvalues -- 1.41251 1.41577 1.42373 1.42800 1.43293 Alpha virt. eigenvalues -- 1.43565 1.43711 1.43927 1.44564 1.45025 Alpha virt. eigenvalues -- 1.45190 1.45374 1.46144 1.46598 1.47525 Alpha virt. eigenvalues -- 1.48065 1.48549 1.49005 1.50280 1.50525 Alpha virt. eigenvalues -- 1.51402 1.51823 1.52309 1.53580 1.56440 Alpha virt. eigenvalues -- 1.57631 1.58805 1.59779 1.60392 1.60983 Alpha virt. eigenvalues -- 1.63902 1.65222 1.65649 1.67949 1.68248 Alpha virt. eigenvalues -- 1.69792 1.70635 1.71165 1.71976 1.72669 Alpha virt. eigenvalues -- 1.73018 1.73869 1.74792 1.75783 1.76023 Alpha virt. eigenvalues -- 1.77003 1.77602 1.78728 1.79328 1.79808 Alpha virt. eigenvalues -- 1.80483 1.81039 1.81941 1.82251 1.82424 Alpha virt. eigenvalues -- 1.82787 1.83182 1.83726 1.84636 1.85089 Alpha virt. eigenvalues -- 1.85501 1.86144 1.86566 1.87499 1.88091 Alpha virt. eigenvalues -- 1.88896 1.89029 1.89433 1.90697 1.90945 Alpha virt. eigenvalues -- 1.90999 1.91678 1.92316 1.92683 1.93020 Alpha virt. eigenvalues -- 1.93374 1.94488 1.94824 1.95405 1.95848 Alpha virt. eigenvalues -- 1.96893 1.97033 1.97429 1.97817 1.98641 Alpha virt. eigenvalues -- 1.99634 2.00416 2.00660 2.00933 2.02503 Alpha virt. eigenvalues -- 2.02715 2.03818 2.04345 2.05411 2.06061 Alpha virt. eigenvalues -- 2.06310 2.07454 2.08442 2.09100 2.09622 Alpha virt. eigenvalues -- 2.10446 2.11004 2.11336 2.11543 2.11854 Alpha virt. eigenvalues -- 2.13044 2.13398 2.13597 2.14193 2.14782 Alpha virt. eigenvalues -- 2.16805 2.17403 2.18587 2.18909 2.19167 Alpha virt. eigenvalues -- 2.19283 2.20642 2.21438 2.21992 2.23002 Alpha virt. eigenvalues -- 2.23745 2.24184 2.24594 2.25160 2.25467 Alpha virt. eigenvalues -- 2.25762 2.26820 2.27029 2.27220 2.27437 Alpha virt. eigenvalues -- 2.27586 2.28198 2.28298 2.28526 2.29222 Alpha virt. eigenvalues -- 2.30933 2.31714 2.32384 2.33515 2.33679 Alpha virt. eigenvalues -- 2.34540 2.34856 2.36480 2.38711 2.39455 Alpha virt. eigenvalues -- 2.40530 2.41188 2.42285 2.43054 2.44484 Alpha virt. eigenvalues -- 2.45466 2.45937 2.46879 2.47969 2.48432 Alpha virt. eigenvalues -- 2.48683 2.49787 2.50826 2.51249 2.52123 Alpha virt. eigenvalues -- 2.52874 2.53279 2.53923 2.54633 2.56247 Alpha virt. eigenvalues -- 2.57443 2.58032 2.58619 2.59592 2.60093 Alpha virt. eigenvalues -- 2.60743 2.60775 2.62866 2.63941 2.64278 Alpha virt. eigenvalues -- 2.64589 2.65489 2.66079 2.66554 2.66881 Alpha virt. eigenvalues -- 2.67184 2.67256 2.67475 2.68005 2.68497 Alpha virt. eigenvalues -- 2.69401 2.69830 2.70577 2.71208 2.71847 Alpha virt. eigenvalues -- 2.73312 2.73863 2.74818 2.75441 2.76661 Alpha virt. eigenvalues -- 2.77360 2.78250 2.78768 2.80280 2.81440 Alpha virt. eigenvalues -- 2.82443 2.84223 2.84385 2.85108 2.85871 Alpha virt. eigenvalues -- 2.86240 2.87253 2.89085 2.90229 2.91131 Alpha virt. eigenvalues -- 2.91792 2.95946 2.98019 2.99853 3.00983 Alpha virt. eigenvalues -- 3.03579 3.04743 3.06155 3.06909 3.09670 Alpha virt. eigenvalues -- 3.14104 3.16528 3.19948 3.21641 3.23528 Alpha virt. eigenvalues -- 3.27842 3.35476 3.37229 3.38369 3.46189 Alpha virt. eigenvalues -- 3.49390 3.52432 4.01462 4.02437 4.02990 Alpha virt. eigenvalues -- 4.05478 4.06202 4.06640 4.06955 4.07109 Alpha virt. eigenvalues -- 4.09511 4.09649 4.11325 4.11510 4.13721 Alpha virt. eigenvalues -- 4.14066 4.15166 4.16641 4.20550 4.21247 Alpha virt. eigenvalues -- 4.22846 4.24741 4.26146 4.27121 4.28860 Alpha virt. eigenvalues -- 4.31757 4.33022 4.38827 4.40131 4.41641 Alpha virt. eigenvalues -- 4.42318 4.44050 4.47070 4.48156 4.53199 Alpha virt. eigenvalues -- 4.57071 4.58783 4.60673 4.64491 4.72847 Alpha virt. eigenvalues -- 4.77949 4.86702 4.92299 4.94123 47.44974 Beta occ. eigenvalues -- -347.40697 -42.37102 -37.35732 -37.35702 -37.35546 Beta occ. eigenvalues -- -19.40014 -19.36964 -19.28775 -19.26760 -14.56324 Beta occ. eigenvalues -- -14.56175 -14.55709 -14.53356 -14.48733 -10.47990 Beta occ. eigenvalues -- -10.44129 -10.44073 -10.43936 -10.42659 -10.42653 Beta occ. eigenvalues -- -10.42511 -10.42392 -10.42277 -10.41624 -10.40645 Beta occ. eigenvalues -- -10.40541 -10.40190 -10.40189 -10.39695 -10.39552 Beta occ. eigenvalues -- -10.39198 -10.39191 -10.39085 -10.38834 -10.38303 Beta occ. eigenvalues -- -10.37051 -10.36786 -10.36463 -10.36036 -10.35785 Beta occ. eigenvalues -- -10.35594 -10.33575 -10.33499 -10.33135 -10.33092 Beta occ. eigenvalues -- -10.33044 -10.32593 -4.96286 -3.35650 -3.35620 Beta occ. eigenvalues -- -3.35299 -1.31752 -1.28768 -1.19914 -1.18400 Beta occ. eigenvalues -- -1.17271 -1.16135 -1.14766 -1.12355 -1.08438 Beta occ. eigenvalues -- -1.04875 -1.01476 -1.01363 -1.01316 -1.00412 Beta occ. eigenvalues -- -1.00027 -0.99124 -0.96628 -0.95851 -0.92295 Beta occ. eigenvalues -- -0.91891 -0.90041 -0.89834 -0.88672 -0.86615 Beta occ. eigenvalues -- -0.84924 -0.84032 -0.83835 -0.83366 -0.81552 Beta occ. eigenvalues -- -0.80916 -0.79607 -0.78194 -0.77692 -0.77296 Beta occ. eigenvalues -- -0.74936 -0.73745 -0.73550 -0.72797 -0.72456 Beta occ. eigenvalues -- -0.70872 -0.70058 -0.69602 -0.68579 -0.67698 Beta occ. eigenvalues -- -0.67520 -0.66972 -0.66681 -0.66251 -0.66055 Beta occ. eigenvalues -- -0.65198 -0.64841 -0.64449 -0.64122 -0.63914 Beta occ. eigenvalues -- -0.63815 -0.63507 -0.62782 -0.62707 -0.62197 Beta occ. eigenvalues -- -0.61659 -0.61505 -0.61296 -0.60852 -0.60497 Beta occ. eigenvalues -- -0.60210 -0.59787 -0.59458 -0.58856 -0.58173 Beta occ. eigenvalues -- -0.57753 -0.57332 -0.57267 -0.57256 -0.56912 Beta occ. eigenvalues -- -0.56217 -0.55758 -0.54977 -0.54778 -0.54580 Beta occ. eigenvalues -- -0.53940 -0.53769 -0.53376 -0.52667 -0.52404 Beta occ. eigenvalues -- -0.52246 -0.51087 -0.50374 -0.49721 -0.49436 Beta occ. eigenvalues -- -0.49338 -0.49273 -0.48047 -0.47543 -0.46992 Beta occ. eigenvalues -- -0.46899 -0.46873 -0.44446 -0.43627 -0.43521 Beta occ. eigenvalues -- -0.43349 -0.42462 -0.41861 -0.39778 -0.39547 Beta occ. eigenvalues -- -0.37387 -0.36268 -0.34201 -0.29907 Beta virt. eigenvalues -- -0.12228 -0.11341 -0.11058 -0.08877 -0.08406 Beta virt. eigenvalues -- -0.06090 -0.04248 -0.02688 -0.00568 0.00155 Beta virt. eigenvalues -- 0.00419 0.01005 0.01692 0.01942 0.02445 Beta virt. eigenvalues -- 0.04252 0.04487 0.05447 0.06452 0.06806 Beta virt. eigenvalues -- 0.07009 0.07325 0.07823 0.08329 0.08544 Beta virt. eigenvalues -- 0.08797 0.09195 0.09717 0.10042 0.10339 Beta virt. eigenvalues -- 0.10841 0.11617 0.11825 0.12536 0.12939 Beta virt. eigenvalues -- 0.13039 0.13335 0.13844 0.14304 0.14872 Beta virt. eigenvalues -- 0.15306 0.15665 0.16010 0.16168 0.16319 Beta virt. eigenvalues -- 0.16732 0.16992 0.17152 0.17398 0.18070 Beta virt. eigenvalues -- 0.18382 0.18707 0.18972 0.19651 0.20767 Beta virt. eigenvalues -- 0.20936 0.21309 0.22934 0.23057 0.23408 Beta virt. eigenvalues -- 0.24097 0.24461 0.24951 0.25582 0.26400 Beta virt. eigenvalues -- 0.26510 0.26742 0.27150 0.28072 0.28643 Beta virt. eigenvalues -- 0.29372 0.29889 0.30272 0.30427 0.31155 Beta virt. eigenvalues -- 0.31830 0.32363 0.32912 0.33574 0.34677 Beta virt. eigenvalues -- 0.35911 0.37494 0.38261 0.39220 0.39959 Beta virt. eigenvalues -- 0.40696 0.41474 0.41691 0.42271 0.43840 Beta virt. eigenvalues -- 0.44068 0.44955 0.45562 0.45808 0.46994 Beta virt. eigenvalues -- 0.47234 0.47989 0.48316 0.48560 0.48987 Beta virt. eigenvalues -- 0.49220 0.49440 0.49742 0.50113 0.50773 Beta virt. eigenvalues -- 0.50995 0.51258 0.51434 0.51822 0.52301 Beta virt. eigenvalues -- 0.52432 0.52789 0.52956 0.53865 0.53923 Beta virt. eigenvalues -- 0.54098 0.54290 0.54602 0.54770 0.55076 Beta virt. eigenvalues -- 0.55489 0.55705 0.55805 0.56605 0.57029 Beta virt. eigenvalues -- 0.57493 0.57560 0.57943 0.58155 0.58692 Beta virt. eigenvalues -- 0.58875 0.58977 0.59312 0.59477 0.60034 Beta virt. eigenvalues -- 0.60177 0.60373 0.60538 0.60975 0.61085 Beta virt. eigenvalues -- 0.61398 0.61844 0.61943 0.62298 0.63030 Beta virt. eigenvalues -- 0.63068 0.63583 0.63709 0.64178 0.64366 Beta virt. eigenvalues -- 0.65327 0.65961 0.66087 0.66808 0.67015 Beta virt. eigenvalues -- 0.68615 0.69173 0.70586 0.71093 0.72115 Beta virt. eigenvalues -- 0.72804 0.73400 0.74547 0.74895 0.75001 Beta virt. eigenvalues -- 0.75436 0.76470 0.77026 0.77206 0.78202 Beta virt. eigenvalues -- 0.78629 0.78724 0.78924 0.79393 0.79994 Beta virt. eigenvalues -- 0.80425 0.80678 0.81323 0.81642 0.82452 Beta virt. eigenvalues -- 0.82708 0.83004 0.83319 0.83649 0.83969 Beta virt. eigenvalues -- 0.84291 0.85381 0.85721 0.85889 0.86109 Beta virt. eigenvalues -- 0.86260 0.86791 0.86909 0.87547 0.87977 Beta virt. eigenvalues -- 0.88487 0.88618 0.89197 0.89398 0.90075 Beta virt. eigenvalues -- 0.90521 0.90929 0.91292 0.91726 0.91985 Beta virt. eigenvalues -- 0.92500 0.93334 0.93835 0.93965 0.94845 Beta virt. eigenvalues -- 0.95357 0.96054 0.96084 0.97080 0.97495 Beta virt. eigenvalues -- 0.97802 0.99161 0.99541 0.99732 1.00288 Beta virt. eigenvalues -- 1.01050 1.01123 1.02565 1.03256 1.03862 Beta virt. eigenvalues -- 1.03978 1.04871 1.05429 1.05936 1.07407 Beta virt. eigenvalues -- 1.09297 1.09901 1.10076 1.10961 1.11305 Beta virt. eigenvalues -- 1.12341 1.12687 1.13325 1.14367 1.14946 Beta virt. eigenvalues -- 1.15785 1.16099 1.17194 1.17797 1.18151 Beta virt. eigenvalues -- 1.18850 1.19131 1.19710 1.20453 1.20492 Beta virt. eigenvalues -- 1.21443 1.21931 1.22320 1.22491 1.23368 Beta virt. eigenvalues -- 1.24184 1.25422 1.25682 1.26751 1.27400 Beta virt. eigenvalues -- 1.27726 1.29302 1.29745 1.30589 1.30725 Beta virt. eigenvalues -- 1.30845 1.31401 1.32304 1.33303 1.33605 Beta virt. eigenvalues -- 1.34167 1.35360 1.36322 1.37913 1.38320 Beta virt. eigenvalues -- 1.38437 1.38750 1.39109 1.40494 1.41124 Beta virt. eigenvalues -- 1.41251 1.41577 1.42373 1.42800 1.43293 Beta virt. eigenvalues -- 1.43565 1.43711 1.43927 1.44564 1.45025 Beta virt. eigenvalues -- 1.45190 1.45374 1.46144 1.46598 1.47525 Beta virt. eigenvalues -- 1.48065 1.48549 1.49005 1.50280 1.50525 Beta virt. eigenvalues -- 1.51402 1.51823 1.52309 1.53580 1.56440 Beta virt. eigenvalues -- 1.57631 1.58805 1.59779 1.60392 1.60983 Beta virt. eigenvalues -- 1.63902 1.65222 1.65649 1.67949 1.68248 Beta virt. eigenvalues -- 1.69792 1.70635 1.71165 1.71976 1.72669 Beta virt. eigenvalues -- 1.73018 1.73869 1.74792 1.75783 1.76023 Beta virt. eigenvalues -- 1.77003 1.77602 1.78728 1.79328 1.79808 Beta virt. eigenvalues -- 1.80483 1.81039 1.81941 1.82251 1.82424 Beta virt. eigenvalues -- 1.82787 1.83182 1.83726 1.84636 1.85089 Beta virt. eigenvalues -- 1.85501 1.86144 1.86566 1.87499 1.88091 Beta virt. eigenvalues -- 1.88896 1.89029 1.89433 1.90697 1.90945 Beta virt. eigenvalues -- 1.90999 1.91678 1.92316 1.92683 1.93020 Beta virt. eigenvalues -- 1.93374 1.94488 1.94824 1.95405 1.95848 Beta virt. eigenvalues -- 1.96893 1.97033 1.97429 1.97817 1.98641 Beta virt. eigenvalues -- 1.99634 2.00416 2.00660 2.00933 2.02503 Beta virt. eigenvalues -- 2.02715 2.03818 2.04345 2.05411 2.06061 Beta virt. eigenvalues -- 2.06310 2.07454 2.08442 2.09100 2.09622 Beta virt. eigenvalues -- 2.10446 2.11004 2.11336 2.11543 2.11854 Beta virt. eigenvalues -- 2.13044 2.13398 2.13597 2.14193 2.14782 Beta virt. eigenvalues -- 2.16805 2.17403 2.18587 2.18909 2.19167 Beta virt. eigenvalues -- 2.19283 2.20642 2.21438 2.21992 2.23002 Beta virt. eigenvalues -- 2.23745 2.24184 2.24594 2.25160 2.25467 Beta virt. eigenvalues -- 2.25762 2.26820 2.27029 2.27220 2.27437 Beta virt. eigenvalues -- 2.27586 2.28198 2.28298 2.28526 2.29222 Beta virt. eigenvalues -- 2.30933 2.31714 2.32384 2.33515 2.33679 Beta virt. eigenvalues -- 2.34540 2.34856 2.36480 2.38711 2.39455 Beta virt. eigenvalues -- 2.40530 2.41188 2.42285 2.43054 2.44484 Beta virt. eigenvalues -- 2.45466 2.45937 2.46879 2.47969 2.48432 Beta virt. eigenvalues -- 2.48683 2.49787 2.50826 2.51249 2.52123 Beta virt. eigenvalues -- 2.52874 2.53279 2.53923 2.54633 2.56247 Beta virt. eigenvalues -- 2.57443 2.58032 2.58619 2.59592 2.60093 Beta virt. eigenvalues -- 2.60743 2.60775 2.62866 2.63941 2.64278 Beta virt. eigenvalues -- 2.64589 2.65489 2.66079 2.66554 2.66881 Beta virt. eigenvalues -- 2.67184 2.67256 2.67475 2.68005 2.68497 Beta virt. eigenvalues -- 2.69401 2.69830 2.70577 2.71208 2.71847 Beta virt. eigenvalues -- 2.73312 2.73863 2.74818 2.75441 2.76661 Beta virt. eigenvalues -- 2.77360 2.78250 2.78768 2.80280 2.81440 Beta virt. eigenvalues -- 2.82443 2.84223 2.84385 2.85108 2.85871 Beta virt. eigenvalues -- 2.86240 2.87253 2.89085 2.90229 2.91131 Beta virt. eigenvalues -- 2.91792 2.95946 2.98019 2.99853 3.00983 Beta virt. eigenvalues -- 3.03579 3.04743 3.06155 3.06909 3.09670 Beta virt. eigenvalues -- 3.14104 3.16528 3.19948 3.21641 3.23528 Beta virt. eigenvalues -- 3.27842 3.35476 3.37229 3.38369 3.46189 Beta virt. eigenvalues -- 3.49390 3.52432 4.01462 4.02437 4.02990 Beta virt. eigenvalues -- 4.05478 4.06202 4.06640 4.06955 4.07109 Beta virt. eigenvalues -- 4.09511 4.09649 4.11325 4.11510 4.13721 Beta virt. eigenvalues -- 4.14066 4.15166 4.16641 4.20550 4.21247 Beta virt. eigenvalues -- 4.22846 4.24741 4.26146 4.27121 4.28860 Beta virt. eigenvalues -- 4.31757 4.33022 4.38827 4.40131 4.41641 Beta virt. eigenvalues -- 4.42318 4.44050 4.47070 4.48156 4.53199 Beta virt. eigenvalues -- 4.57071 4.58783 4.60673 4.64491 4.72847 Beta virt. eigenvalues -- 4.77949 4.86702 4.92299 4.94123 47.44974 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 C 0.432314 0.000000 2 C -0.297306 0.000000 3 C 0.075659 0.000000 4 C 0.294219 0.000000 5 C -0.247535 0.000000 6 C 0.016175 0.000000 7 H 0.161188 0.000000 8 H 0.175345 0.000000 9 O -0.650899 0.000000 10 H 0.450734 0.000000 11 O -0.748800 0.000000 12 C 0.558257 0.000000 13 C 0.268848 0.000000 14 C 0.312908 0.000000 15 C -0.159719 0.000000 16 C -0.188083 0.000000 17 C -0.148735 0.000000 18 H 0.166051 0.000000 19 C -0.145754 0.000000 20 H 0.163203 0.000000 21 H 0.156889 0.000000 22 H 0.157279 0.000000 23 C 0.572703 0.000000 24 C 0.335400 0.000000 25 C 0.266512 0.000000 26 C -0.185234 0.000000 27 C 0.082799 0.000000 28 C -0.144208 0.000000 29 H 0.187074 0.000000 30 C -0.206727 0.000000 31 H 0.170984 0.000000 32 H 0.153768 0.000000 33 N -0.638110 0.000000 34 O -0.508975 0.000000 35 O -0.517381 0.000000 36 Zn 0.968780 0.000000 37 N -0.752534 0.000000 38 C -0.194369 0.000000 39 H 0.196574 0.000000 40 H 0.162973 0.000000 41 N -0.501892 0.000000 42 C -0.210425 0.000000 43 H 0.177729 0.000000 44 H 0.207309 0.000000 45 C -0.203418 0.000000 46 H 0.218089 0.000000 47 H 0.172878 0.000000 48 C 0.356529 0.000000 49 C -0.187779 0.000000 50 N -0.600669 0.000000 51 C -0.091166 0.000000 52 H 0.180197 0.000000 53 C 0.080178 0.000000 54 C -0.153351 0.000000 55 H 0.196246 0.000000 56 H 0.229995 0.000000 57 H 0.193979 0.000000 58 C 0.343813 0.000000 59 C -0.187625 0.000000 60 N -0.599938 0.000000 61 C -0.092309 0.000000 62 H 0.179842 0.000000 63 C 0.075914 0.000000 64 C -0.152429 0.000000 65 H 0.195609 0.000000 66 H 0.227763 0.000000 67 H 0.192664 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.432314 0.000000 2 C -0.136119 0.000000 3 C 0.075659 0.000000 4 C 0.294219 0.000000 5 C -0.072190 0.000000 6 C 0.016175 0.000000 9 O -0.200165 0.000000 11 O -0.748800 0.000000 12 C 0.558257 0.000000 13 C 0.268848 0.000000 14 C 0.312908 0.000000 15 C 0.006332 0.000000 16 C -0.024880 0.000000 17 C 0.008154 0.000000 19 C 0.011525 0.000000 23 C 0.572703 0.000000 24 C 0.335400 0.000000 25 C 0.266512 0.000000 26 C 0.001840 0.000000 27 C 0.082799 0.000000 28 C 0.026776 0.000000 30 C -0.052960 0.000000 33 N -0.638110 0.000000 34 O -0.508975 0.000000 35 O -0.517381 0.000000 36 Zn 0.968780 0.000000 37 N -0.752534 0.000000 38 C 0.165178 0.000000 41 N -0.501892 0.000000 42 C 0.174613 0.000000 45 C 0.187549 0.000000 48 C 0.356529 0.000000 49 C -0.007582 0.000000 50 N -0.600669 0.000000 51 C 0.105080 0.000000 53 C 0.310173 0.000000 54 C 0.040628 0.000000 58 C 0.343813 0.000000 59 C -0.007783 0.000000 60 N -0.599938 0.000000 61 C 0.103300 0.000000 63 C 0.303677 0.000000 64 C 0.040235 0.000000 Electronic spatial extent (au): = 27992.7941 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.1025 Y= -6.9874 Z= 1.4181 Tot= 14.9167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.5321 YY= -203.3086 ZZ= -201.9706 XY= -1.3164 XZ= -0.8310 YZ= 4.4630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 54.0716 YY= -27.7048 ZZ= -26.3668 XY= -1.3164 XZ= -0.8310 YZ= 4.4630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.3076 YYY= -13.3119 ZZZ= 68.7948 XYY= -140.3347 XXY= -122.0360 XXZ= 6.4123 XZZ= -162.0430 YZZ= -152.8787 YYZ= -49.1247 XYZ= -25.4822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19876.3328 YYYY= -6041.3259 ZZZZ= -3132.5362 XXXY= -319.8704 XXXZ= 86.2402 YYYX= -295.1697 YYYZ= 183.6475 ZZZX= -193.8167 ZZZY= -15.5368 XXYY= -4800.3670 XXZZ= -4955.3971 YYZZ= -1444.6799 XXYZ= 96.8735 YYXZ= 205.9114 ZZXY= 398.9300 N-N= 5.728757007005D+03 E-N=-1.997703468289D+04 KE= 3.605443336020D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 O(17) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 O(17) 0.00000 0.00000 0.00000 0.00000 12 C(13) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 C(13) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 C(13) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 19 C(13) 0.00000 0.00000 0.00000 0.00000 20 H(1) 0.00000 0.00000 0.00000 0.00000 21 H(1) 0.00000 0.00000 0.00000 0.00000 22 H(1) 0.00000 0.00000 0.00000 0.00000 23 C(13) 0.00000 0.00000 0.00000 0.00000 24 C(13) 0.00000 0.00000 0.00000 0.00000 25 C(13) 0.00000 0.00000 0.00000 0.00000 26 C(13) 0.00000 0.00000 0.00000 0.00000 27 C(13) 0.00000 0.00000 0.00000 0.00000 28 C(13) 0.00000 0.00000 0.00000 0.00000 29 H(1) 0.00000 0.00000 0.00000 0.00000 30 C(13) 0.00000 0.00000 0.00000 0.00000 31 H(1) 0.00000 0.00000 0.00000 0.00000 32 H(1) 0.00000 0.00000 0.00000 0.00000 33 N(14) 0.00000 0.00000 0.00000 0.00000 34 O(17) 0.00000 0.00000 0.00000 0.00000 35 O(17) 0.00000 0.00000 0.00000 0.00000 36 Zn(67) 0.00000 0.00000 0.00000 0.00000 37 N(14) 0.00000 0.00000 0.00000 0.00000 38 C(13) 0.00000 0.00000 0.00000 0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 H(1) 0.00000 0.00000 0.00000 0.00000 41 N(14) 0.00000 0.00000 0.00000 0.00000 42 C(13) 0.00000 0.00000 0.00000 0.00000 43 H(1) 0.00000 0.00000 0.00000 0.00000 44 H(1) 0.00000 0.00000 0.00000 0.00000 45 C(13) 0.00000 0.00000 0.00000 0.00000 46 H(1) 0.00000 0.00000 0.00000 0.00000 47 H(1) 0.00000 0.00000 0.00000 0.00000 48 C(13) 0.00000 0.00000 0.00000 0.00000 49 C(13) 0.00000 0.00000 0.00000 0.00000 50 N(14) 0.00000 0.00000 0.00000 0.00000 51 C(13) 0.00000 0.00000 0.00000 0.00000 52 H(1) 0.00000 0.00000 0.00000 0.00000 53 C(13) 0.00000 0.00000 0.00000 0.00000 54 C(13) 0.00000 0.00000 0.00000 0.00000 55 H(1) 0.00000 0.00000 0.00000 0.00000 56 H(1) 0.00000 0.00000 0.00000 0.00000 57 H(1) 0.00000 0.00000 0.00000 0.00000 58 C(13) 0.00000 0.00000 0.00000 0.00000 59 C(13) 0.00000 0.00000 0.00000 0.00000 60 N(14) 0.00000 0.00000 0.00000 0.00000 61 C(13) 0.00000 0.00000 0.00000 0.00000 62 H(1) 0.00000 0.00000 0.00000 0.00000 63 C(13) 0.00000 0.00000 0.00000 0.00000 64 C(13) 0.00000 0.00000 0.00000 0.00000 65 H(1) 0.00000 0.00000 0.00000 0.00000 66 H(1) 0.00000 0.00000 0.00000 0.00000 67 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 42 Atom 0.000000 0.000000 0.000000 43 Atom 0.000000 0.000000 0.000000 44 Atom 0.000000 0.000000 0.000000 45 Atom 0.000000 0.000000 0.000000 46 Atom 0.000000 0.000000 0.000000 47 Atom 0.000000 0.000000 0.000000 48 Atom 0.000000 0.000000 0.000000 49 Atom 0.000000 0.000000 0.000000 50 Atom 0.000000 0.000000 0.000000 51 Atom 0.000000 0.000000 0.000000 52 Atom 0.000000 0.000000 0.000000 53 Atom 0.000000 0.000000 0.000000 54 Atom 0.000000 0.000000 0.000000 55 Atom 0.000000 0.000000 0.000000 56 Atom 0.000000 0.000000 0.000000 57 Atom 0.000000 0.000000 0.000000 58 Atom 0.000000 0.000000 0.000000 59 Atom 0.000000 0.000000 0.000000 60 Atom 0.000000 0.000000 0.000000 61 Atom 0.000000 0.000000 0.000000 62 Atom 0.000000 0.000000 0.000000 63 Atom 0.000000 0.000000 0.000000 64 Atom 0.000000 0.000000 0.000000 65 Atom 0.000000 0.000000 0.000000 66 Atom 0.000000 0.000000 0.000000 67 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 42 Atom 0.000000 0.000000 0.000000 43 Atom 0.000000 0.000000 0.000000 44 Atom 0.000000 0.000000 0.000000 45 Atom 0.000000 0.000000 0.000000 46 Atom 0.000000 0.000000 0.000000 47 Atom 0.000000 0.000000 0.000000 48 Atom 0.000000 0.000000 0.000000 49 Atom 0.000000 0.000000 0.000000 50 Atom 0.000000 0.000000 0.000000 51 Atom 0.000000 0.000000 0.000000 52 Atom 0.000000 0.000000 0.000000 53 Atom 0.000000 0.000000 0.000000 54 Atom 0.000000 0.000000 0.000000 55 Atom 0.000000 0.000000 0.000000 56 Atom 0.000000 0.000000 0.000000 57 Atom 0.000000 0.000000 0.000000 58 Atom 0.000000 0.000000 0.000000 59 Atom 0.000000 0.000000 0.000000 60 Atom 0.000000 0.000000 0.000000 61 Atom 0.000000 0.000000 0.000000 62 Atom 0.000000 0.000000 0.000000 63 Atom 0.000000 0.000000 0.000000 64 Atom 0.000000 0.000000 0.000000 65 Atom 0.000000 0.000000 0.000000 66 Atom 0.000000 0.000000 0.000000 67 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 -0.0775 0.0635 0.9950 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9564 0.2864 0.0562 Bcc 0.0000 0.000 0.000 0.000 -0.2814 0.9560 -0.0829 Baa 0.0000 0.000 0.000 0.000 -0.0053 0.1587 0.9873 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9696 0.2423 -0.0337 Bcc 0.0000 0.000 0.000 0.000 -0.2445 0.9572 -0.1551 Baa 0.0000 0.000 0.000 0.000 -0.0309 -0.0074 0.9995 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8469 0.5310 0.0301 Bcc 0.0000 0.000 0.000 0.000 -0.5309 0.8474 -0.0101 Baa 0.0000 0.000 0.000 0.000 0.0060 -0.0591 0.9982 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.1449 0.9878 0.0576 Bcc 0.0000 0.000 0.000 0.000 0.9894 -0.1443 -0.0145 Baa 0.0000 0.000 0.000 0.000 -0.2091 0.9766 -0.0495 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9770 0.2108 0.0315 Bcc 0.0000 0.000 0.000 0.000 -0.0412 0.0418 0.9983 Baa 0.0000 0.000 0.000 0.000 -0.2118 0.2995 0.9303 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.3935 0.8452 -0.3617 Bcc 0.0000 0.000 0.000 0.000 0.8946 0.4427 0.0611 Baa 0.0000 0.000 0.000 0.000 -0.3284 0.9352 -0.1322 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7315 0.3404 0.5908 Bcc 0.0000 0.000 0.000 0.000 -0.5975 -0.0973 0.7959 Baa 0.0000 0.000 0.000 0.000 0.9844 0.1692 0.0487 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0650 0.0922 0.9936 Bcc 0.0000 0.000 0.000 0.000 -0.1636 0.9813 -0.1018 Baa 0.0000 0.000 0.000 0.000 0.5865 -0.5757 0.5697 9 O(17) Bbb 0.0000 0.000 0.000 0.000 0.6711 0.7392 0.0562 Bcc 0.0000 0.000 0.000 0.000 -0.4535 0.3494 0.8199 Baa 0.0000 0.000 0.000 0.000 0.0607 0.9780 0.1996 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.6246 -0.1188 0.7719 Bcc 0.0000 0.000 0.000 0.000 0.7786 -0.1715 0.6036 Baa 0.0000 0.000 0.000 0.000 -0.0258 -0.0596 0.9979 11 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9680 -0.2508 0.0101 Bcc 0.0000 0.000 0.000 0.000 0.2496 0.9662 0.0641 Baa 0.0000 0.000 0.000 0.000 0.9748 0.1234 0.1857 12 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0642 -0.6422 0.7639 Bcc 0.0000 0.000 0.000 0.000 -0.2135 0.7566 0.6181 Baa 0.0000 0.000 0.000 0.000 0.9158 -0.3906 0.0929 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3985 0.9126 -0.0910 Bcc 0.0000 0.000 0.000 0.000 -0.0493 0.1204 0.9915 Baa 0.0000 0.000 0.000 0.000 -0.0292 0.1499 0.9883 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8733 -0.4771 0.0982 Bcc 0.0000 0.000 0.000 0.000 0.4862 0.8660 -0.1170 Baa 0.0000 0.000 0.000 0.000 -0.0061 0.0422 0.9991 15 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9391 0.3435 -0.0088 Bcc 0.0000 0.000 0.000 0.000 -0.3436 0.9382 -0.0417 Baa 0.0000 0.000 0.000 0.000 0.9249 -0.3790 0.0321 16 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3801 0.9239 -0.0442 Bcc 0.0000 0.000 0.000 0.000 -0.0129 0.0531 0.9985 Baa 0.0000 0.000 0.000 0.000 -0.3259 0.9454 0.0072 17 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9452 0.3257 0.0244 Bcc 0.0000 0.000 0.000 0.000 -0.0208 -0.0148 0.9997 Baa 0.0000 0.000 0.000 0.000 0.4825 0.8752 -0.0333 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0315 0.0207 0.9993 Bcc 0.0000 0.000 0.000 0.000 0.8753 -0.4832 -0.0175 Baa 0.0000 0.000 0.000 0.000 -0.0583 0.0234 0.9980 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.6231 0.7802 -0.0547 Bcc 0.0000 0.000 0.000 0.000 0.7799 0.6251 0.0309 Baa 0.0000 0.000 0.000 0.000 0.8633 -0.5041 0.0228 20 H(1) Bbb 0.0000 0.000 0.000 0.000 0.4844 0.8406 0.2423 Bcc 0.0000 0.000 0.000 0.000 -0.1413 -0.1981 0.9699 Baa 0.0000 0.000 0.000 0.000 0.0320 0.9994 -0.0095 21 H(1) Bbb 0.0000 0.000 0.000 0.000 0.9992 -0.0317 0.0263 Bcc 0.0000 0.000 0.000 0.000 -0.0260 0.0103 0.9996 Baa 0.0000 0.000 0.000 0.000 -0.6258 0.7761 -0.0781 22 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0557 0.0554 0.9969 Bcc 0.0000 0.000 0.000 0.000 0.7780 0.6282 0.0086 Baa 0.0000 0.000 0.000 0.000 -0.3916 0.9201 0.0053 23 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9181 0.3904 0.0686 Bcc 0.0000 0.000 0.000 0.000 -0.0610 -0.0318 0.9976 Baa 0.0000 0.000 0.000 0.000 -0.0194 0.0125 0.9997 24 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3901 0.9208 -0.0039 Bcc 0.0000 0.000 0.000 0.000 0.9206 -0.3899 0.0227 Baa 0.0000 0.000 0.000 0.000 -0.0843 -0.1937 0.9774 25 C(13) Bbb 0.0000 0.000 0.000 0.000 0.1633 0.9650 0.2053 Bcc 0.0000 0.000 0.000 0.000 0.9830 -0.1769 0.0497 Baa 0.0000 0.000 0.000 0.000 0.2044 0.0739 0.9761 26 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.2587 0.9658 -0.0189 Bcc 0.0000 0.000 0.000 0.000 0.9441 0.2487 -0.2165 Baa 0.0000 0.000 0.000 0.000 0.0864 0.9942 0.0644 27 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9942 -0.0901 0.0581 Bcc 0.0000 0.000 0.000 0.000 -0.0636 -0.0590 0.9962 Baa 0.0000 0.000 0.000 0.000 0.8956 -0.3776 0.2354 28 C(13) Bbb 0.0000 0.000 0.000 0.000 0.4028 0.9127 -0.0684 Bcc 0.0000 0.000 0.000 0.000 -0.1891 0.1561 0.9695 Baa 0.0000 0.000 0.000 0.000 0.3109 0.7775 -0.5467 29 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1624 0.5233 0.8366 Bcc 0.0000 0.000 0.000 0.000 0.9365 -0.3488 0.0364 Baa 0.0000 0.000 0.000 0.000 0.7364 0.6765 -0.0076 30 C(13) Bbb 0.0000 0.000 0.000 0.000 0.5369 -0.5776 0.6150 Bcc 0.0000 0.000 0.000 0.000 -0.4116 0.4570 0.7885 Baa 0.0000 0.000 0.000 0.000 0.7571 0.2989 -0.5809 31 H(1) Bbb 0.0000 0.000 0.000 0.000 0.4791 0.3504 0.8048 Bcc 0.0000 0.000 0.000 0.000 -0.4441 0.8876 -0.1221 Baa 0.0000 0.000 0.000 0.000 -0.2188 -0.6793 0.7005 32 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0187 0.7149 0.6990 Bcc 0.0000 0.000 0.000 0.000 0.9756 -0.1660 0.1437 Baa 0.0000 0.000 0.000 0.000 -0.0169 -0.1057 0.9943 33 N(14) Bbb 0.0000 0.000 0.000 0.000 0.9912 0.1286 0.0305 Bcc 0.0000 0.000 0.000 0.000 -0.1311 0.9860 0.1026 Baa 0.0000 0.000 0.000 0.000 0.1253 0.9844 0.1236 34 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9885 -0.1345 0.0688 Bcc 0.0000 0.000 0.000 0.000 -0.0843 -0.1136 0.9899 Baa 0.0000 0.000 0.000 0.000 -0.0224 -0.0655 0.9976 35 O(17) Bbb 0.0000 0.000 0.000 0.000 -0.6338 0.7727 0.0365 Bcc 0.0000 0.000 0.000 0.000 0.7732 0.6314 0.0588 Baa 0.0000 0.000 0.000 0.000 -0.0026 -0.6107 0.7918 36 Zn(67) Bbb 0.0000 0.000 0.000 0.000 0.9984 0.0431 0.0366 Bcc 0.0000 0.000 0.000 0.000 -0.0565 0.7907 0.6096 Baa 0.0000 0.000 0.000 0.000 -0.3419 0.9331 -0.1116 37 N(14) Bbb 0.0000 0.000 0.000 0.000 0.9368 0.3478 0.0383 Bcc 0.0000 0.000 0.000 0.000 -0.0745 0.0914 0.9930 Baa 0.0000 0.000 0.000 0.000 -0.4107 0.6855 -0.6011 38 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.4649 0.4098 0.7849 Bcc 0.0000 0.000 0.000 0.000 0.7843 0.6018 0.1503 Baa 0.0000 0.000 0.000 0.000 -0.6199 0.7582 -0.2023 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.5240 -0.2080 0.8260 Bcc 0.0000 0.000 0.000 0.000 0.5841 0.6180 0.5262 Baa 0.0000 0.000 0.000 0.000 -0.5361 0.8122 0.2301 40 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0747 -0.2259 0.9713 Bcc 0.0000 0.000 0.000 0.000 0.8408 0.5379 0.0604 Baa 0.0000 0.000 0.000 0.000 0.2023 0.3511 0.9142 41 N(14) Bbb 0.0000 0.000 0.000 0.000 0.8727 0.3590 -0.3310 Bcc 0.0000 0.000 0.000 0.000 -0.4444 0.8648 -0.2337 Baa 0.0000 0.000 0.000 0.000 0.8440 -0.5257 -0.1063 42 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0666 -0.2992 0.9519 Bcc 0.0000 0.000 0.000 0.000 0.5322 0.7963 0.2875 Baa 0.0000 0.000 0.000 0.000 0.8822 -0.4366 -0.1765 43 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0981 -0.1962 0.9756 Bcc 0.0000 0.000 0.000 0.000 0.4606 0.8780 0.1303 Baa 0.0000 0.000 0.000 0.000 0.9569 -0.1930 -0.2172 44 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2167 -0.0241 0.9759 Bcc 0.0000 0.000 0.000 0.000 0.1936 0.9809 -0.0187 Baa 0.0000 0.000 0.000 0.000 0.7241 -0.6560 -0.2126 45 C(13) Bbb 0.0000 0.000 0.000 0.000 0.4243 0.1808 0.8873 Bcc 0.0000 0.000 0.000 0.000 0.5437 0.7327 -0.4093 Baa 0.0000 0.000 0.000 0.000 0.0597 0.8311 0.5529 46 H(1) Bbb 0.0000 0.000 0.000 0.000 0.9511 -0.2155 0.2213 Bcc 0.0000 0.000 0.000 0.000 -0.3031 -0.5126 0.8033 Baa 0.0000 0.000 0.000 0.000 -0.3953 0.7416 0.5420 47 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7410 -0.0913 0.6653 Bcc 0.0000 0.000 0.000 0.000 0.5429 0.6646 -0.5134 Baa 0.0000 0.000 0.000 0.000 0.0138 -0.6615 0.7499 48 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9815 0.1521 0.1161 Bcc 0.0000 0.000 0.000 0.000 -0.1908 0.7344 0.6513 Baa 0.0000 0.000 0.000 0.000 0.9583 -0.0555 0.2804 49 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.2347 0.4071 0.8827 Bcc 0.0000 0.000 0.000 0.000 0.1632 0.9117 -0.3771 Baa 0.0000 0.000 0.000 0.000 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TD-FC\6-31G(d)\C33H24N5O4Zn1(1+)\ROOT\ 21-Nov-2015\0\\# td(root=3) opt(modred) ucam-b3lyp/6-31g(d) geom=(modr edundant,connectivity)\\Title Card Required\\1,1\C,1.1358450095,0.1223 690694,-0.178141091\C,2.4882683717,-0.2669207147,-0.1544684003\C,3.543 8625841,0.6428232943,-0.1259203752\C,3.2152135013,2.0399655897,-0.1188 930366\C,1.8752096922,2.4597479557,-0.152932175\C,0.8186767122,1.55444 27308,-0.1942328483\H,2.6924822434,-1.3312389414,-0.1462526751\H,1.688 8964661,3.5266373398,-0.1569884604\O,4.1444898383,2.9739803214,-0.0849 492824\H,5.0415607653,2.5467337205,-0.0680034403\O,0.2218785687,-0.796 9427186,-0.1760875664\C,4.9182853901,0.2595459138,-0.0942455077\C,7.05 93950278,0.2713135363,-0.0388891054\C,6.632508836,-1.0577148246,-0.062 361082\C,8.4208284572,0.5635519661,-0.0012182515\C,7.4871644976,-2.140 8698506,-0.0508820104\C,9.2996872687,-0.5106796875,0.0111199358\H,8.77 11116567,1.5892030225,0.0172449716\C,8.8448248856,-1.8366746949,-0.013 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.4138602838,5.4316080575\H,-0.1804382472,-1.9777195095,2.0635137235\H, -0.5627948769,-2.7808142232,4.4080371215\\Version=AS64L-G09RevD.01\Sta te=1-A\HF=-3624.8593813\S2=0.\S2-1=0.\S2A=0.\RMSD=7.071e-09\RMSF=9.896 e-04\Dipole=-4.5411444,-2.8878742,0.53011\PG=C01 [X(C33H24N5O4Zn1)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 6 days 18 hours 16 minutes 39.3 seconds. File lengths (MBytes): RWF= 941 Int= 0 D2E= 0 Chk= 129 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 21 16:28:20 2015.