Entering Gaussian System, Link 0=g09 Input=HCOOH-cis-b3lyp-avtz.gjf Output=HCOOH-cis-b3lyp-avtz.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-26246.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 26247. 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: ES64L-G09RevD.01 24-Apr-2013 21-Jul-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=10GB %chk=HCOOH-cis-b3lyp-avtz.chk Default route: MaxDisk=50GB -------------------------------------------------------------------- # opt freq b3lyp/aug-cc-pvtz geom=connectivity density int=ultrafine -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13192 0.36372 0.00021 O -1.17941 -0.22071 -0.00015 O 1.05992 -0.28054 0.00002 H 1.79056 0.36161 -0.00008 H -0.04311 1.46601 -0.0001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1995 estimate D2E/DX2 ! ! R2 R(1,3) 1.3548 estimate D2E/DX2 ! ! R3 R(1,5) 1.1059 estimate D2E/DX2 ! ! R4 R(3,4) 0.9727 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.4474 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.765 estimate D2E/DX2 ! ! A3 A(3,1,5) 113.7875 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.2945 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.9714 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9537 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 0.0177 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131924 0.363723 0.000207 2 8 0 -1.179407 -0.220705 -0.000150 3 8 0 1.059919 -0.280539 0.000018 4 1 0 1.790560 0.361609 -0.000081 5 1 0 -0.043114 1.466005 -0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199490 0.000000 3 O 1.354830 2.240125 0.000000 4 H 1.922485 3.026515 0.972723 0.000000 5 H 1.105854 2.033753 2.065695 2.140573 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 0.131924 0.363723 -0.000207 2 8 0 1.179407 -0.220705 0.000150 3 8 0 -1.059919 -0.280539 -0.000018 4 1 0 -1.790560 0.361610 0.000081 5 1 0 0.043114 1.466005 0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 86.5244821 11.5897162 10.2206839 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6944774996 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 184 RedAO= T EigKep= 7.38D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= 0 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. Keep R1 ints in memory in canonical form, NReq=150047509. 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(RB3LYP) = -189.838593733 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20364 -19.14173 -10.32595 -1.12352 -1.04637 Alpha occ. eigenvalues -- -0.65380 -0.59468 -0.47250 -0.46260 -0.41855 Alpha occ. eigenvalues -- -0.34800 -0.30473 Alpha virt. eigenvalues -- -0.03219 -0.02799 0.00635 0.03228 0.03958 Alpha virt. eigenvalues -- 0.05681 0.07250 0.09332 0.10579 0.11335 Alpha virt. eigenvalues -- 0.11983 0.14498 0.16590 0.17380 0.18706 Alpha virt. eigenvalues -- 0.18915 0.20483 0.24042 0.24513 0.25069 Alpha virt. eigenvalues -- 0.27109 0.28669 0.30504 0.32022 0.32763 Alpha virt. eigenvalues -- 0.34949 0.37584 0.39905 0.40776 0.42440 Alpha virt. eigenvalues -- 0.48550 0.50591 0.52561 0.57545 0.59258 Alpha virt. eigenvalues -- 0.60166 0.60967 0.65951 0.69240 0.69813 Alpha virt. eigenvalues -- 0.71690 0.71745 0.73419 0.74807 0.77809 Alpha virt. eigenvalues -- 0.78149 0.79779 0.81549 0.82020 0.83984 Alpha virt. eigenvalues -- 0.85441 0.87876 0.88909 0.90797 0.92750 Alpha virt. eigenvalues -- 0.96955 1.00409 1.03932 1.06905 1.09239 Alpha virt. eigenvalues -- 1.13084 1.15706 1.19614 1.21281 1.25454 Alpha virt. eigenvalues -- 1.27547 1.31138 1.32630 1.38047 1.38463 Alpha virt. eigenvalues -- 1.39498 1.48569 1.53254 1.54466 1.55452 Alpha virt. eigenvalues -- 1.67629 1.70801 1.78410 1.81019 1.86289 Alpha virt. eigenvalues -- 1.97208 2.00483 2.01127 2.05461 2.07552 Alpha virt. eigenvalues -- 2.11744 2.12391 2.16271 2.19251 2.22511 Alpha virt. eigenvalues -- 2.23583 2.29922 2.32403 2.33487 2.40184 Alpha virt. eigenvalues -- 2.42572 2.45676 2.54237 2.57160 2.58656 Alpha virt. eigenvalues -- 2.60792 2.64558 2.67320 2.77753 2.85066 Alpha virt. eigenvalues -- 2.86627 2.90679 2.92884 3.01469 3.16357 Alpha virt. eigenvalues -- 3.21612 3.32678 3.44286 3.46358 3.53112 Alpha virt. eigenvalues -- 3.53992 3.60354 3.71118 3.74276 3.75461 Alpha virt. eigenvalues -- 3.89021 3.89587 3.93355 3.94867 3.99581 Alpha virt. eigenvalues -- 4.07036 4.21437 4.25755 4.29253 4.34902 Alpha virt. eigenvalues -- 4.45980 4.52547 4.62038 4.71281 4.74749 Alpha virt. eigenvalues -- 4.82170 4.82736 4.93868 5.00525 5.07976 Alpha virt. eigenvalues -- 5.33478 5.45844 5.72346 5.87854 6.02176 Alpha virt. eigenvalues -- 6.14384 6.14727 6.29245 6.34481 6.38305 Alpha virt. eigenvalues -- 6.45427 6.51466 6.60459 6.64931 6.68318 Alpha virt. eigenvalues -- 6.74604 6.75566 6.79608 6.84254 6.94966 Alpha virt. eigenvalues -- 6.98773 7.00616 7.03904 7.19756 7.24830 Alpha virt. eigenvalues -- 7.27665 7.42662 7.67035 7.93088 13.75355 Alpha virt. eigenvalues -- 14.96740 16.17129 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.806656 0.500073 0.276802 0.023281 0.279638 2 O 0.500073 8.112064 -0.103703 0.002035 -0.053652 3 O 0.276802 -0.103703 7.947554 0.190407 -0.047704 4 H 0.023281 0.002035 0.190407 0.589674 0.009060 5 H 0.279638 -0.053652 -0.047704 0.009060 0.391580 Mulliken charges: 1 1 C 0.113550 2 O -0.456816 3 O -0.263355 4 H 0.185543 5 H 0.421078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.534628 2 O -0.456816 3 O -0.077812 Electronic spatial extent (au): = 136.1654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9014 Y= 2.6945 Z= -0.0003 Tot= 3.9596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0909 YY= -16.6450 ZZ= -17.2232 XY= -1.3902 XZ= -0.0008 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1045 YY= 0.3413 ZZ= -0.2368 XY= -1.3902 XZ= -0.0008 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8611 YYY= 1.2996 ZZZ= 0.0006 XYY= -0.6586 XXY= 3.2504 XXZ= 0.0010 XZZ= -0.0430 YZZ= -0.2319 YYZ= 0.0008 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.9088 YYYY= -32.6365 ZZZZ= -15.3473 XXXY= -5.7586 XXXZ= -0.0047 YYYX= -0.2240 YYYZ= 0.0024 ZZZX= -0.0027 ZZZY= 0.0013 XXYY= -24.0551 XXZZ= -21.5184 YYZZ= -8.5200 XXYZ= 0.0005 YYXZ= -0.0010 ZZXY= -0.2897 N-N= 6.969447749956D+01 E-N=-5.859922992575D+02 KE= 1.886624193659D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009274334 -0.005286510 -0.000107651 2 8 0.012846121 0.006569707 0.000043849 3 8 0.001928533 0.005668164 0.000022024 4 1 -0.005627440 -0.004284037 0.000006876 5 1 0.000127120 -0.002667324 0.000034901 ------------------------------------------------------------------- Cartesian Forces: Max 0.012846121 RMS 0.005260917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014419122 RMS 0.005059214 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 1.05080 R2 0.00000 0.54007 R3 0.00000 0.00000 0.33043 R4 0.00000 0.00000 0.00000 0.52824 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02289 D2 0.00000 0.00000 0.00000 0.00000 0.02289 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02289 ITU= 0 Eigenvalues --- 0.02289 0.02289 0.16000 0.16000 0.22000 Eigenvalues --- 0.33043 0.52824 0.54007 1.05080 RFO step: Lambda=-3.50488898D-04 EMin= 2.28929785D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00874942 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26671 -0.01442 0.00000 -0.01372 -0.01372 2.25299 R2 2.56026 -0.00391 0.00000 -0.00724 -0.00724 2.55302 R3 2.08976 -0.00265 0.00000 -0.00801 -0.00801 2.08175 R4 1.83818 -0.00705 0.00000 -0.01335 -0.01335 1.82483 A1 2.13711 -0.00055 0.00000 -0.00250 -0.00250 2.13461 A2 2.16011 0.00063 0.00000 0.00347 0.00347 2.16358 A3 1.98597 -0.00008 0.00000 -0.00097 -0.00097 1.98500 A4 1.92500 -0.00091 0.00000 -0.00570 -0.00570 1.91930 D1 3.14109 0.00003 0.00000 0.00124 0.00124 -3.14086 D2 3.14079 0.00005 0.00000 0.00202 0.00202 -3.14038 D3 0.00031 -0.00002 0.00000 -0.00078 -0.00078 -0.00047 Item Value Threshold Converged? Maximum Force 0.014419 0.000450 NO RMS Force 0.005059 0.000300 NO Maximum Displacement 0.020540 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-1.753391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130471 0.364083 -0.000375 2 8 0 -1.170573 -0.218672 0.000153 3 8 0 1.057544 -0.279203 -0.000025 4 1 0 1.779691 0.361893 0.000104 5 1 0 -0.040156 1.461992 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.192231 0.000000 3 O 1.350999 2.228939 0.000000 4 H 1.910164 3.006844 0.965660 0.000000 5 H 1.101617 2.025456 2.058325 2.126513 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 0.132926 0.362928 0.000253 2 8 0 1.172597 -0.220595 -0.000089 3 8 0 -1.055564 -0.279482 -0.000009 4 1 0 -1.777238 0.362147 -0.000323 5 1 0 0.043421 1.460902 -0.000417 --------------------------------------------------------------------- Rotational constants (GHZ): 86.9928359 11.7098241 10.3206018 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0326221492 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 184 RedAO= T EigKep= 7.22D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-cis-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000027 0.000355 Ang= -0.04 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= 0 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. Keep R1 ints in memory in canonical form, NReq=150047509. 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(RB3LYP) = -189.838775354 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002456788 -0.001891136 0.000156512 2 8 0.001120417 0.001131678 -0.000061304 3 8 0.000977846 0.000967427 -0.000034267 4 1 0.000080526 -0.000511848 -0.000009045 5 1 0.000277999 0.000303879 -0.000051896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456788 RMS 0.000983553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530600 RMS 0.000664706 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.82D-04 DEPred=-1.75D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9764D-02 Trust test= 1.04D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.94586 R2 0.01434 0.55932 R3 0.00379 0.01090 0.33644 R4 -0.03346 0.01343 0.00597 0.52127 A1 0.02676 0.01186 0.00739 0.01501 0.25453 A2 -0.00695 -0.00450 -0.00268 -0.00449 -0.00221 A3 -0.02908 -0.00988 -0.00641 -0.01506 -0.00272 A4 0.02723 0.01307 0.00806 0.01569 0.00534 D1 -0.00157 -0.00067 -0.00042 -0.00087 -0.00024 D2 -0.00258 -0.00109 -0.00069 -0.00143 -0.00040 D3 0.00101 0.00043 0.00027 0.00056 0.00016 A2 A3 A4 D1 D2 A2 0.16094 A3 0.00163 0.16099 A4 -0.00251 -0.00342 0.16622 D1 0.00012 0.00014 -0.00029 0.02291 D2 0.00020 0.00023 -0.00047 0.00002 0.02293 D3 -0.00008 -0.00009 0.00019 -0.00001 -0.00001 D3 D3 0.02290 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02289 0.02292 0.15873 0.16361 0.22267 Eigenvalues --- 0.33661 0.51564 0.56646 0.95192 RFO step: Lambda=-1.40879908D-05 EMin= 2.28929791D-02 Quartic linear search produced a step of 0.02938. Iteration 1 RMS(Cart)= 0.00211894 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25299 -0.00153 -0.00040 -0.00164 -0.00205 2.25095 R2 2.55302 0.00071 -0.00021 0.00129 0.00108 2.55409 R3 2.08175 0.00033 -0.00024 0.00094 0.00070 2.08246 R4 1.82483 -0.00028 -0.00039 -0.00068 -0.00107 1.82376 A1 2.13461 0.00083 -0.00007 0.00388 0.00381 2.13842 A2 2.16358 -0.00016 0.00010 -0.00024 -0.00014 2.16344 A3 1.98500 -0.00068 -0.00003 -0.00365 -0.00368 1.98132 A4 1.91930 0.00080 -0.00017 0.00507 0.00491 1.92421 D1 -3.14086 -0.00004 0.00004 -0.00197 -0.00193 3.14040 D2 -3.14038 -0.00007 0.00006 -0.00323 -0.00317 3.13963 D3 -0.00047 0.00003 -0.00002 0.00126 0.00124 0.00076 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-7.184934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131838 0.362988 0.000537 2 8 0 -1.171748 -0.217892 -0.000320 3 8 0 1.058292 -0.277578 0.000037 4 1 0 1.781545 0.361415 -0.000182 5 1 0 -0.040217 1.461161 -0.000180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.191149 0.000000 3 O 1.351568 2.230839 0.000000 4 H 1.913384 3.009575 0.965094 0.000000 5 H 1.101989 2.024742 2.056681 2.127971 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 0.133797 0.361390 -0.000409 2 8 0 1.173415 -0.220013 0.000143 3 8 0 -1.056655 -0.278578 0.000014 4 1 0 -1.779587 0.360779 0.000521 5 1 0 0.042729 1.459609 0.000674 --------------------------------------------------------------------- Rotational constants (GHZ): 87.4456580 11.6885791 10.3104198 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0308586843 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 184 RedAO= T EigKep= 7.23D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-cis-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=150047509. 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(RB3LYP) = -189.838781328 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313073 0.000175086 -0.000252238 2 8 0.000179500 -0.000135159 0.000098046 3 8 0.000043938 -0.000421735 0.000055258 4 1 0.000007499 0.000155346 0.000014762 5 1 0.000082136 0.000226463 0.000084172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421735 RMS 0.000187041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265019 RMS 0.000159317 Search for a local minimum. Step number 3 out of a maximum of 21 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 2 3 DE= -5.97D-06 DEPred=-7.18D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-03 DXNew= 5.0454D-01 2.5874D-02 Trust test= 8.31D-01 RLast= 8.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.88326 R2 0.04670 0.54857 R3 0.03567 0.00369 0.33426 R4 -0.03497 0.01976 0.01520 0.52632 A1 0.03183 0.00131 -0.00681 0.00810 0.26316 A2 0.02969 -0.01021 -0.00154 0.00834 -0.02119 A3 -0.02044 -0.00542 0.00242 -0.00685 -0.01393 A4 0.02150 0.00606 -0.00372 0.00667 0.01737 D1 0.00554 -0.00134 0.00045 0.00201 -0.00444 D2 0.00909 -0.00219 0.00074 0.00330 -0.00729 D3 -0.00355 0.00086 -0.00029 -0.00129 0.00285 A2 A3 A4 D1 D2 A2 0.16715 A3 0.01494 0.17192 A4 -0.01948 -0.01602 0.18046 D1 0.00223 0.00332 -0.00424 0.02352 D2 0.00366 0.00545 -0.00696 0.00103 0.02458 D3 -0.00143 -0.00213 0.00272 -0.00040 -0.00066 D3 D3 0.02315 ITU= 1 1 0 Eigenvalues --- 0.02289 0.02421 0.15179 0.17127 0.26776 Eigenvalues --- 0.33196 0.50907 0.55960 0.89762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.68809512D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85574 0.14426 Iteration 1 RMS(Cart)= 0.00093651 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25095 -0.00009 0.00030 -0.00049 -0.00020 2.25075 R2 2.55409 0.00017 -0.00016 0.00052 0.00037 2.55446 R3 2.08246 0.00023 -0.00010 0.00078 0.00067 2.08313 R4 1.82376 0.00011 0.00015 -0.00003 0.00013 1.82389 A1 2.13842 -0.00027 -0.00055 -0.00019 -0.00074 2.13767 A2 2.16344 0.00020 0.00002 0.00083 0.00085 2.16430 A3 1.98132 0.00007 0.00053 -0.00064 -0.00011 1.98121 A4 1.92421 -0.00020 -0.00071 -0.00001 -0.00071 1.92349 D1 3.14040 0.00007 0.00028 0.00222 0.00250 -3.14029 D2 3.13963 0.00012 0.00046 0.00364 0.00410 -3.13945 D3 0.00076 -0.00005 -0.00018 -0.00142 -0.00160 -0.00084 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-7.381399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131953 0.363096 -0.000642 2 8 0 -1.171487 -0.218245 0.000292 3 8 0 1.058188 -0.277861 -0.000042 4 1 0 1.781196 0.361510 0.000187 5 1 0 -0.039910 1.461592 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.191045 0.000000 3 O 1.351763 2.230472 0.000000 4 H 1.913150 3.009062 0.965161 0.000000 5 H 1.102345 2.025419 2.057065 2.127582 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 0.133919 0.361667 0.000447 2 8 0 1.173185 -0.220152 -0.000157 3 8 0 -1.056517 -0.278744 -0.000016 4 1 0 -1.779231 0.360960 -0.000568 5 1 0 0.042380 1.460205 -0.000737 --------------------------------------------------------------------- Rotational constants (GHZ): 87.3449911 11.6924160 10.3120037 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0306658001 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 184 RedAO= T EigKep= 7.24D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-cis-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=150047509. 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(RB3LYP) = -189.838781758 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076819 0.000149864 0.000275581 2 8 -0.000018134 -0.000054517 -0.000107010 3 8 0.000060657 -0.000175272 -0.000060444 4 1 0.000020189 0.000071681 -0.000016091 5 1 0.000014107 0.000008244 -0.000092036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275581 RMS 0.000106974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126326 RMS 0.000070095 Search for a local minimum. Step number 4 out of a maximum of 21 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 2 3 4 DE= -4.30D-07 DEPred=-7.38D-07 R= 5.82D-01 Trust test= 5.82D-01 RLast= 5.29D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.86629 R2 0.08501 0.51167 R3 0.05267 -0.02813 0.31563 R4 -0.02173 0.01074 0.00417 0.52466 A1 -0.00038 0.01996 0.00898 0.00841 0.24564 A2 0.03862 -0.03332 -0.01688 -0.00121 -0.00939 A3 -0.02968 -0.00309 0.00374 -0.00867 -0.01725 A4 -0.00169 0.02043 0.01097 0.00801 0.00514 D1 -0.00637 -0.00450 0.00584 -0.00190 -0.00370 D2 -0.01046 -0.00739 0.00959 -0.00311 -0.00607 D3 0.00409 0.00289 -0.00375 0.00122 0.00237 A2 A3 A4 D1 D2 A2 0.15825 A3 0.01809 0.17247 A4 -0.01090 -0.01951 0.17351 D1 0.00425 0.00259 -0.00110 0.03070 D2 0.00698 0.00424 -0.00181 0.01282 0.04395 D3 -0.00273 -0.00166 0.00071 -0.00501 -0.00823 D3 D3 0.02611 ITU= 0 1 1 0 Eigenvalues --- 0.02289 0.05300 0.13653 0.16985 0.24024 Eigenvalues --- 0.31292 0.49826 0.53322 0.89265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.58089435D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63896 0.30392 0.05712 Iteration 1 RMS(Cart)= 0.00051948 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25075 0.00004 0.00019 -0.00023 -0.00005 2.25070 R2 2.55446 0.00012 -0.00019 0.00045 0.00025 2.55471 R3 2.08313 0.00001 -0.00028 0.00050 0.00021 2.08334 R4 1.82389 0.00006 0.00002 0.00009 0.00010 1.82399 A1 2.13767 -0.00005 0.00005 -0.00039 -0.00034 2.13734 A2 2.16430 0.00004 -0.00030 0.00067 0.00037 2.16467 A3 1.98121 0.00001 0.00025 -0.00028 -0.00003 1.98118 A4 1.92349 -0.00007 -0.00002 -0.00045 -0.00048 1.92302 D1 -3.14029 -0.00008 -0.00079 -0.00066 -0.00145 3.14144 D2 -3.13945 -0.00013 -0.00130 -0.00109 -0.00239 3.14134 D3 -0.00084 0.00005 0.00051 0.00043 0.00093 0.00010 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.833408D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.191 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3518 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1023 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9652 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 122.4797 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.005 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.5152 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.2081 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 180.0746 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) 180.1225 -DE/DX = -0.0001 ! ! D3 D(5,1,3,4) -0.0479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131953 0.363096 -0.000642 2 8 0 -1.171487 -0.218245 0.000292 3 8 0 1.058188 -0.277861 -0.000042 4 1 0 1.781196 0.361510 0.000187 5 1 0 -0.039910 1.461592 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.191045 0.000000 3 O 1.351763 2.230472 0.000000 4 H 1.913150 3.009062 0.965161 0.000000 5 H 1.102345 2.025419 2.057065 2.127582 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 0.133919 0.361667 0.000447 2 8 0 1.173185 -0.220152 -0.000157 3 8 0 -1.056517 -0.278744 -0.000016 4 1 0 -1.779231 0.360960 -0.000568 5 1 0 0.042380 1.460205 -0.000737 --------------------------------------------------------------------- Rotational constants (GHZ): 87.3449911 11.6924160 10.3120037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20204 -19.14112 -10.32395 -1.12643 -1.04999 Alpha occ. eigenvalues -- -0.65450 -0.59624 -0.47337 -0.46447 -0.41907 Alpha occ. eigenvalues -- -0.34895 -0.30518 Alpha virt. eigenvalues -- -0.03124 -0.02561 0.00677 0.03240 0.03971 Alpha virt. eigenvalues -- 0.05754 0.07272 0.09407 0.10598 0.11373 Alpha virt. eigenvalues -- 0.11994 0.14508 0.16656 0.17400 0.18771 Alpha virt. eigenvalues -- 0.18922 0.20549 0.24110 0.24636 0.25098 Alpha virt. eigenvalues -- 0.27253 0.28763 0.30502 0.32150 0.32910 Alpha virt. eigenvalues -- 0.35152 0.37678 0.39966 0.40754 0.42679 Alpha virt. eigenvalues -- 0.48635 0.50902 0.52627 0.57651 0.59249 Alpha virt. eigenvalues -- 0.60161 0.61020 0.66072 0.69338 0.69834 Alpha virt. eigenvalues -- 0.71788 0.71891 0.73525 0.74792 0.77935 Alpha virt. eigenvalues -- 0.78293 0.79827 0.81612 0.82098 0.84163 Alpha virt. eigenvalues -- 0.85649 0.88038 0.89081 0.90946 0.92938 Alpha virt. eigenvalues -- 0.97233 1.00362 1.04093 1.07322 1.09329 Alpha virt. eigenvalues -- 1.13194 1.15822 1.19753 1.21366 1.25664 Alpha virt. eigenvalues -- 1.27622 1.31371 1.32737 1.38312 1.38577 Alpha virt. eigenvalues -- 1.39855 1.48715 1.53056 1.54995 1.55383 Alpha virt. eigenvalues -- 1.68056 1.71332 1.79119 1.81263 1.86772 Alpha virt. eigenvalues -- 1.97517 2.00607 2.01204 2.05868 2.07588 Alpha virt. eigenvalues -- 2.11890 2.12594 2.16371 2.19756 2.22776 Alpha virt. eigenvalues -- 2.23866 2.30330 2.32580 2.33909 2.40687 Alpha virt. eigenvalues -- 2.42645 2.45736 2.54438 2.57115 2.58760 Alpha virt. eigenvalues -- 2.60749 2.64811 2.67374 2.77958 2.85444 Alpha virt. eigenvalues -- 2.86465 2.91055 2.93525 3.01752 3.16398 Alpha virt. eigenvalues -- 3.21629 3.33139 3.44884 3.46879 3.53739 Alpha virt. eigenvalues -- 3.54540 3.61218 3.72034 3.75113 3.76440 Alpha virt. eigenvalues -- 3.89789 3.90875 3.94344 3.95454 4.00576 Alpha virt. eigenvalues -- 4.07312 4.22844 4.26717 4.30472 4.35242 Alpha virt. eigenvalues -- 4.46942 4.53726 4.63895 4.73449 4.76188 Alpha virt. eigenvalues -- 4.83299 4.83537 4.95926 5.02585 5.09209 Alpha virt. eigenvalues -- 5.34934 5.47053 5.73295 5.88057 6.02628 Alpha virt. eigenvalues -- 6.14473 6.14822 6.29457 6.34732 6.38881 Alpha virt. eigenvalues -- 6.46304 6.52131 6.60989 6.65532 6.69662 Alpha virt. eigenvalues -- 6.76044 6.76398 6.80091 6.85704 6.96363 Alpha virt. eigenvalues -- 6.99118 7.01400 7.03918 7.20434 7.25799 Alpha virt. eigenvalues -- 7.28002 7.44076 7.69217 7.95346 13.90405 Alpha virt. eigenvalues -- 15.17952 16.27424 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.806249 0.506747 0.278093 0.021801 0.277548 2 O 0.506747 8.106632 -0.105405 0.002057 -0.056055 3 O 0.278093 -0.105405 7.941526 0.190931 -0.048656 4 H 0.021801 0.002057 0.190931 0.599865 0.009240 5 H 0.277548 -0.056055 -0.048656 0.009240 0.393129 Mulliken charges: 1 1 C 0.109562 2 O -0.453975 3 O -0.256489 4 H 0.176107 5 H 0.424795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.534357 2 O -0.453975 3 O -0.080382 Electronic spatial extent (au): = 135.2597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8561 Y= 2.6786 Z= -0.0004 Tot= 3.9156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1020 YY= -16.6484 ZZ= -17.1836 XY= -1.3819 XZ= 0.0025 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1240 YY= 0.3296 ZZ= -0.2056 XY= -1.3819 XZ= 0.0025 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6005 YYY= 1.2414 ZZZ= -0.0013 XYY= -0.6433 XXY= 3.2342 XXZ= -0.0054 XZZ= -0.0266 YZZ= -0.2268 YYZ= -0.0027 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3337 YYYY= -32.5646 ZZZZ= -15.2736 XXXY= -5.6593 XXXZ= 0.0093 YYYX= -0.2448 YYYZ= -0.0040 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -23.8554 XXZZ= -21.3245 YYZZ= -8.4730 XXYZ= -0.0013 YYXZ= 0.0004 ZZXY= -0.2910 N-N= 7.003066580011D+01 E-N=-5.867018454335D+02 KE= 1.887256853920D+02 1\1\ GRENDEL.CHM@UOB-G-1-10\FOpt\RB3LYP\Aug-CC-pVTZ\C1H2O2\RC13564\21- Jul-2017\0\\# opt freq b3lyp/aug-cc-pvtz geom=connectivity density int =ultrafine\\Title Card Required\\0,1\C,-0.131953422,0.3630964675,-0.00 06422128\O,-1.1714869902,-0.2182451307,0.0002920309\O,1.0581882174,-0. 2778608769,-0.0000420675\H,1.7811959489,0.3615103738,0.0001869455\H,-0 .0399097541,1.4615921663,0.0000983039\\Version=ES64L-G09RevD.01\State= 1-A\HF=-189.8387818\RMSD=5.118e-09\RMSF=1.070e-04\Dipole=1.1241744,1.0 533085,-0.0003659\Quadrupole=-0.0912639,0.2441177,-0.1528538,1.0275539 ,0.0014253,0.0006323\PG=C01 [X(C1H2O2)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 41.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 21 11:44:08 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Aug-CC-pVTZ Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,22=-1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "HCOOH-cis-b3lyp-avtz.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.131953422,0.3630964675,-0.0006422128 O,0,-1.1714869902,-0.2182451307,0.0002920309 O,0,1.0581882174,-0.2778608769,-0.0000420675 H,0,1.7811959489,0.3615103738,0.0001869455 H,0,-0.0399097541,1.4615921663,0.0000983039 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.191 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3518 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.4797 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.005 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 113.5152 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.2081 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9254 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.8775 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -0.0479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131953 0.363096 -0.000642 2 8 0 -1.171487 -0.218245 0.000292 3 8 0 1.058188 -0.277861 -0.000042 4 1 0 1.781196 0.361510 0.000187 5 1 0 -0.039910 1.461592 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.191045 0.000000 3 O 1.351763 2.230472 0.000000 4 H 1.913150 3.009062 0.965161 0.000000 5 H 1.102345 2.025419 2.057065 2.127582 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 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 0.133919 0.361667 0.000447 2 8 0 1.173185 -0.220152 -0.000157 3 8 0 -1.056517 -0.278744 -0.000016 4 1 0 -1.779231 0.360960 -0.000568 5 1 0 0.042380 1.460205 -0.000737 --------------------------------------------------------------------- Rotational constants (GHZ): 87.3449911 11.6924160 10.3120037 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0306658001 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 184 RedAO= T EigKep= 7.24D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-cis-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=150047509. 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(RB3LYP) = -189.838781758 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 184 NBasis= 184 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 184 NOA= 12 NOB= 12 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.29884922D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=149890442. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.15D-14 5.56D-09 XBig12= 2.59D+01 3.37D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.15D-14 5.56D-09 XBig12= 1.05D+01 7.90D-01. 15 vectors produced by pass 2 Test12= 1.15D-14 5.56D-09 XBig12= 8.78D-02 7.57D-02. 15 vectors produced by pass 3 Test12= 1.15D-14 5.56D-09 XBig12= 4.50D-04 4.74D-03. 15 vectors produced by pass 4 Test12= 1.15D-14 5.56D-09 XBig12= 1.43D-06 2.06D-04. 15 vectors produced by pass 5 Test12= 1.15D-14 5.56D-09 XBig12= 3.26D-09 9.08D-06. 6 vectors produced by pass 6 Test12= 1.15D-14 5.56D-09 XBig12= 4.91D-12 4.88D-07. 2 vectors produced by pass 7 Test12= 1.15D-14 5.56D-09 XBig12= 5.72D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 98 with 15 vectors. Isotropic polarizability for W= 0.000000 23.27 Bohr**3. 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: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20204 -19.14112 -10.32395 -1.12643 -1.04999 Alpha occ. eigenvalues -- -0.65450 -0.59624 -0.47337 -0.46447 -0.41907 Alpha occ. eigenvalues -- -0.34895 -0.30518 Alpha virt. eigenvalues -- -0.03124 -0.02561 0.00677 0.03240 0.03971 Alpha virt. eigenvalues -- 0.05754 0.07272 0.09407 0.10598 0.11373 Alpha virt. eigenvalues -- 0.11994 0.14508 0.16656 0.17400 0.18771 Alpha virt. eigenvalues -- 0.18922 0.20549 0.24110 0.24636 0.25098 Alpha virt. eigenvalues -- 0.27253 0.28763 0.30502 0.32150 0.32910 Alpha virt. eigenvalues -- 0.35152 0.37678 0.39966 0.40754 0.42679 Alpha virt. eigenvalues -- 0.48635 0.50902 0.52627 0.57651 0.59249 Alpha virt. eigenvalues -- 0.60161 0.61020 0.66072 0.69338 0.69834 Alpha virt. eigenvalues -- 0.71788 0.71891 0.73525 0.74792 0.77935 Alpha virt. eigenvalues -- 0.78293 0.79827 0.81612 0.82098 0.84163 Alpha virt. eigenvalues -- 0.85649 0.88038 0.89081 0.90946 0.92938 Alpha virt. eigenvalues -- 0.97233 1.00362 1.04093 1.07322 1.09329 Alpha virt. eigenvalues -- 1.13194 1.15822 1.19753 1.21366 1.25664 Alpha virt. eigenvalues -- 1.27622 1.31371 1.32737 1.38312 1.38577 Alpha virt. eigenvalues -- 1.39855 1.48715 1.53056 1.54994 1.55383 Alpha virt. eigenvalues -- 1.68056 1.71332 1.79119 1.81263 1.86772 Alpha virt. eigenvalues -- 1.97517 2.00607 2.01204 2.05868 2.07588 Alpha virt. eigenvalues -- 2.11890 2.12594 2.16371 2.19756 2.22776 Alpha virt. eigenvalues -- 2.23866 2.30330 2.32580 2.33909 2.40687 Alpha virt. eigenvalues -- 2.42645 2.45736 2.54438 2.57115 2.58760 Alpha virt. eigenvalues -- 2.60748 2.64811 2.67374 2.77958 2.85444 Alpha virt. eigenvalues -- 2.86465 2.91055 2.93525 3.01752 3.16398 Alpha virt. eigenvalues -- 3.21629 3.33139 3.44884 3.46879 3.53739 Alpha virt. eigenvalues -- 3.54540 3.61218 3.72034 3.75113 3.76440 Alpha virt. eigenvalues -- 3.89789 3.90875 3.94344 3.95454 4.00576 Alpha virt. eigenvalues -- 4.07312 4.22844 4.26717 4.30472 4.35242 Alpha virt. eigenvalues -- 4.46942 4.53726 4.63895 4.73449 4.76188 Alpha virt. eigenvalues -- 4.83299 4.83537 4.95926 5.02585 5.09209 Alpha virt. eigenvalues -- 5.34934 5.47053 5.73295 5.88057 6.02628 Alpha virt. eigenvalues -- 6.14473 6.14822 6.29457 6.34732 6.38881 Alpha virt. eigenvalues -- 6.46304 6.52131 6.60989 6.65532 6.69662 Alpha virt. eigenvalues -- 6.76044 6.76398 6.80091 6.85704 6.96363 Alpha virt. eigenvalues -- 6.99118 7.01400 7.03918 7.20434 7.25799 Alpha virt. eigenvalues -- 7.28002 7.44076 7.69217 7.95346 13.90405 Alpha virt. eigenvalues -- 15.17952 16.27424 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.806249 0.506747 0.278093 0.021801 0.277548 2 O 0.506747 8.106632 -0.105405 0.002057 -0.056055 3 O 0.278093 -0.105405 7.941526 0.190931 -0.048656 4 H 0.021801 0.002057 0.190931 0.599864 0.009240 5 H 0.277548 -0.056055 -0.048656 0.009240 0.393129 Mulliken charges: 1 1 C 0.109561 2 O -0.453975 3 O -0.256489 4 H 0.176107 5 H 0.424795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.534357 2 O -0.453975 3 O -0.080382 APT charges: 1 1 C 1.113991 2 O -0.696915 3 O -0.669893 4 H 0.280212 5 H -0.027394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.086597 2 O -0.696915 3 O -0.389681 Electronic spatial extent (au): = 135.2597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8561 Y= 2.6786 Z= -0.0004 Tot= 3.9156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1020 YY= -16.6484 ZZ= -17.1836 XY= -1.3819 XZ= 0.0025 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1240 YY= 0.3296 ZZ= -0.2056 XY= -1.3819 XZ= 0.0025 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6005 YYY= 1.2414 ZZZ= -0.0013 XYY= -0.6433 XXY= 3.2342 XXZ= -0.0054 XZZ= -0.0266 YZZ= -0.2268 YYZ= -0.0027 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3337 YYYY= -32.5646 ZZZZ= -15.2736 XXXY= -5.6593 XXXZ= 0.0093 YYYX= -0.2448 YYYZ= -0.0040 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -23.8554 XXZZ= -21.3245 YYZZ= -8.4730 XXYZ= -0.0013 YYXZ= 0.0004 ZZXY= -0.2910 N-N= 7.003066580011D+01 E-N=-5.867018526980D+02 KE= 1.887256885112D+02 Exact polarizability: 30.428 -2.053 22.969 0.000 -0.001 16.412 Approx polarizability: 45.080 -5.162 30.693 -0.005 0.001 21.650 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.5742 -9.0281 -6.7927 -0.0010 0.0009 0.0016 Low frequencies --- 529.7470 659.6478 1032.6008 Diagonal vibrational polarizability: 7.8522589 1.9290512 7.9411529 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 529.7465 659.6477 1032.6008 Red. masses -- 1.1199 6.3063 1.6829 Frc consts -- 0.1852 1.6168 1.0573 IR Inten -- 82.8093 9.3394 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 -0.34 0.00 0.00 0.00 0.23 2 8 0.00 0.00 0.05 0.33 0.17 0.00 0.00 0.00 -0.06 3 8 0.00 0.00 -0.06 -0.36 0.06 0.00 0.00 0.00 -0.05 4 1 0.00 0.00 0.98 0.19 0.68 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.16 -0.08 -0.34 0.00 0.00 0.00 -0.97 4 5 6 A A A Frequencies -- 1104.1676 1268.2526 1413.9509 Red. masses -- 2.6942 1.6135 1.1472 Frc consts -- 1.9353 1.5291 1.3513 IR Inten -- 56.2996 310.4698 0.4246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.21 0.00 -0.09 -0.12 0.00 -0.05 -0.05 0.00 2 8 -0.08 0.05 0.00 0.05 0.01 0.00 -0.04 0.06 0.00 3 8 0.20 0.08 0.00 0.06 0.13 0.00 0.01 -0.03 0.00 4 1 0.62 0.55 0.00 -0.66 -0.71 0.00 0.07 0.05 0.00 5 1 -0.38 -0.20 0.00 0.04 -0.12 0.00 0.99 0.03 0.00 7 8 9 A A A Frequencies -- 1855.7381 2962.6813 3781.4637 Red. masses -- 8.4204 1.0896 1.0661 Frc consts -- 17.0850 5.6348 8.9816 IR Inten -- 310.1299 73.7170 59.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.57 -0.29 0.00 -0.01 0.09 0.00 0.00 0.00 0.00 2 8 -0.37 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.04 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 4 1 -0.27 -0.28 0.00 0.01 0.02 0.00 -0.76 0.65 0.00 5 1 -0.25 -0.42 0.00 0.07 -0.99 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 46.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 20.66222 154.35144 175.01363 X 0.99985 -0.01718 0.00003 Y 0.01718 0.99985 -0.00023 Z -0.00002 0.00023 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.19189 0.56115 0.49490 Rotational constants (GHZ): 87.34499 11.69242 10.31200 Zero-point vibrational energy 87376.7 (Joules/Mol) 20.88354 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 762.19 949.08 1485.68 1588.65 1824.73 (Kelvin) 2034.36 2669.99 4262.63 5440.68 Zero-point correction= 0.033280 (Hartree/Particle) Thermal correction to Energy= 0.036523 Thermal correction to Enthalpy= 0.037468 Thermal correction to Gibbs Free Energy= 0.009200 Sum of electronic and zero-point Energies= -189.805502 Sum of electronic and thermal Energies= -189.802258 Sum of electronic and thermal Enthalpies= -189.801314 Sum of electronic and thermal Free Energies= -189.829582 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.919 8.960 59.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 20.951 Vibrational 21.141 2.998 1.139 Vibration 1 0.885 1.184 0.588 Q Log10(Q) Ln(Q) Total Bot 0.586429D-04 -4.231785 -9.744044 Total V=0 0.119107D+12 11.075939 25.503291 Vib (Bot) 0.565353D-15 -15.247680 -35.109081 Vib (Bot) 1 0.301968D+00 -0.520038 -1.197433 Vib (V=0) 0.114827D+01 0.060043 0.138254 Vib (V=0) 1 0.108411D+01 0.035074 0.080760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122651D+08 7.088670 16.322265 Rotational 0.845719D+04 3.927226 9.042772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076659 0.000150019 0.000275596 2 8 -0.000018253 -0.000054609 -0.000107022 3 8 0.000060651 -0.000175263 -0.000060456 4 1 0.000020176 0.000071661 -0.000016094 5 1 0.000014085 0.000008191 -0.000092023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275596 RMS 0.000106986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126332 RMS 0.000070103 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.90764 R2 0.08740 0.38985 R3 0.02973 0.01795 0.31136 R4 -0.00248 0.00246 0.00015 0.51397 A1 0.02726 0.02878 -0.01492 0.01074 0.17822 A2 0.01512 -0.04021 0.00448 -0.00224 -0.08577 A3 -0.04238 0.01143 0.01044 -0.00850 -0.09245 A4 0.00677 0.04397 0.00221 0.01631 0.02358 D1 -0.00004 -0.00004 -0.00001 0.00000 -0.00007 D2 -0.00008 -0.00007 -0.00002 0.00000 -0.00012 D3 0.00003 0.00003 0.00001 0.00000 0.00004 A2 A3 A4 D1 D2 A2 0.11691 A3 -0.03114 0.12359 A4 -0.01128 -0.01230 0.17172 D1 0.00005 -0.00003 0.00000 0.01987 D2 0.00009 -0.00005 0.00000 0.02275 0.03891 D3 -0.00004 0.00003 0.00001 -0.00288 -0.01615 D3 D3 0.01327 ITU= 0 Eigenvalues --- 0.01297 0.05908 0.13963 0.15964 0.25257 Eigenvalues --- 0.31816 0.39961 0.51597 0.92768 Angle between quadratic step and forces= 34.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045856 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25075 0.00004 0.00000 0.00001 0.00001 2.25076 R2 2.55446 0.00012 0.00000 0.00041 0.00041 2.55487 R3 2.08313 0.00001 0.00000 0.00000 0.00000 2.08313 R4 1.82389 0.00006 0.00000 0.00014 0.00014 1.82403 A1 2.13767 -0.00005 0.00000 -0.00019 -0.00019 2.13748 A2 2.16430 0.00004 0.00000 0.00026 0.00026 2.16456 A3 1.98121 0.00001 0.00000 -0.00007 -0.00007 1.98115 A4 1.92349 -0.00007 0.00000 -0.00051 -0.00051 1.92298 D1 -3.14029 -0.00008 0.00000 -0.00130 -0.00130 3.14159 D2 -3.13945 -0.00013 0.00000 -0.00214 -0.00214 3.14159 D3 -0.00084 0.00005 0.00000 0.00084 0.00084 0.00000 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.630320D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.191 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3518 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1023 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9652 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 122.4797 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.005 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.5152 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.2081 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 180.0746 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) 180.1225 -DE/DX = -0.0001 ! ! D3 D(5,1,3,4) -0.0479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\ GRENDEL.CHM@UOB-G-1-10\Freq\RB3LYP\Aug-CC-pVTZ\C1H2O2\RC13564\21- Jul-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Aug -CC-pVTZ Freq\\Title Card Required\\0,1\C,-0.131953422,0.3630964675,-0 .0006422128\O,-1.1714869902,-0.2182451307,0.0002920309\O,1.0581882174, -0.2778608769,-0.0000420675\H,1.7811959489,0.3615103738,0.0001869455\H ,-0.0399097541,1.4615921663,0.0000983039\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-189.8387818\RMSD=1.330e-09\RMSF=1.070e-04\ZeroPoint=0.03328 \Thermal=0.0365234\Dipole=1.1241752,1.0533093,-0.0003662\DipoleDeriv=2 .0622222,-0.0064395,0.000121,-0.0719438,1.0012554,0.0000133,0.0002356, 0.0000694,0.2784954,-1.1423883,-0.1298787,-0.0001363,-0.369961,-0.5914 785,-0.0000607,0.000507,0.0001752,-0.3568792,-1.23663,0.2219927,0.0000 265,0.5297191,-0.4062676,-0.0000673,-0.0005155,0.0001185,-0.3667823,0. 3139526,-0.0333933,0.00002,-0.0576369,0.1865318,0.0000189,-0.0001054,0 .000011,0.3401511,0.0028435,-0.0522812,-0.0000312,-0.0301774,-0.190041 1,0.0000958,-0.0001217,-0.0003741,0.105015\Polar=30.4295054,2.0491923, 22.9671748,-0.0024366,-0.0017313,16.4124203\PG=C01 [X(C1H2O2)]\NImag=0 \\0.88681165,0.24422738,0.75536840,-0.00033554,-0.00016397,0.18633337, -0.59956307,-0.31708700,0.00042070,0.71793216,-0.30811499,-0.30600518, 0.00025065,0.34460501,0.28181094,0.00045279,0.00029237,-0.07029257,-0. 00048005,-0.00028453,0.02890347,-0.20204848,0.12159585,-0.00005819,-0. 10183665,-0.00339073,0.00001543,0.59803821,0.05327270,-0.19199475,0.00 001760,-0.01173737,0.04288454,-0.00000225,0.12470797,0.42693668,-0.000 06788,0.00009428,-0.04539688,0.00001754,-0.00001323,0.01186719,0.00015 655,-0.00000384,0.02255234,-0.03174135,-0.03582315,0.00000047,-0.00537 803,0.00839087,-0.00000591,-0.28528941,-0.20164262,-0.00010522,0.31991 250,0.01909941,0.01449062,0.00000651,0.00510277,-0.00005677,-0.0000021 8,-0.25428534,-0.25912136,-0.00006224,0.22836504,0.24564075,-0.0000249 9,-0.00002763,-0.00687098,0.00000911,0.00000646,0.00726076,-0.00009407 ,-0.00004048,-0.00853377,0.00010509,0.00005996,0.00930290,-0.05345875, -0.01291307,-0.00002745,-0.01115441,-0.04149017,0.00001774,-0.00886367 ,0.03539932,-0.00000099,0.00249629,0.00171811,0.00000486,0.07098054,-0 .00848450,-0.27185909,-0.00011078,-0.02088342,-0.01863352,-0.00000341, 0.01137225,-0.01870511,-0.00001496,0.00070986,-0.00095324,0.00000169,0 .01728580,0.31015096,-0.00002437,-0.00019504,-0.06377293,0.00003269,0. 00004065,0.02226115,-0.00001972,0.00002897,0.01951112,0.00000556,-0.00 000204,-0.00115891,0.00000584,0.00012746,0.02315957\\0.00007666,-0.000 15002,-0.00027560,0.00001825,0.00005461,0.00010702,-0.00006065,0.00017 526,0.00006046,-0.00002018,-0.00007166,0.00001609,-0.00001408,-0.00000 819,0.00009202\\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 8 minutes 54.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 21 11:46:24 2017.