Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200383/Gau-30812.inp" -scrdir="/scratch/webmo-13362/200383/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30813. 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: EM64L-G09RevD.01 24-Apr-2013 10-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=-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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Formic Acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.5 B2 1.05 B3 1.275 B4 1.09 A1 120. A2 120. A3 120. D1 0. D2 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,4) 1.275 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 1 0 0.909327 0.000000 2.025000 4 8 0 1.104182 0.000000 -0.637500 5 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 H 2.219797 1.050000 0.000000 4 O 1.275000 2.405852 2.669621 0.000000 5 H 1.090000 2.252354 3.168533 2.050238 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.506286 0.000000 2 8 0 -1.086196 -0.528208 0.000000 3 1 0 -0.839236 -1.548752 0.000000 4 8 0 1.223147 0.146374 0.000000 5 1 0 -0.256368 1.565708 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 62.7928936 10.4693405 8.9732478 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 65.0049497548 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= 49 RedAO= T EigKep= 1.07D-02 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1649366. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -189.716602304 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0117 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19820 -19.16567 -10.34978 -1.04992 -0.98630 Alpha occ. eigenvalues -- -0.64962 -0.52345 -0.46399 -0.40881 -0.38216 Alpha occ. eigenvalues -- -0.31437 -0.28569 Alpha virt. eigenvalues -- -0.03793 0.02475 0.10635 0.18839 0.24394 Alpha virt. eigenvalues -- 0.51741 0.52235 0.60035 0.64294 0.77486 Alpha virt. eigenvalues -- 0.83061 0.86296 0.90287 0.93398 0.97580 Alpha virt. eigenvalues -- 1.05381 1.18293 1.33512 1.38886 1.43294 Alpha virt. eigenvalues -- 1.47237 1.70164 1.73537 1.75196 1.81510 Alpha virt. eigenvalues -- 1.83826 2.01094 2.11260 2.21150 2.34300 Alpha virt. eigenvalues -- 2.49967 2.63173 2.79328 2.86596 3.63902 Alpha virt. eigenvalues -- 3.70096 4.12783 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.537858 0.223950 -0.002892 0.506216 0.351241 2 O 0.223950 8.279886 0.207726 -0.064083 -0.047321 3 H -0.002892 0.207726 0.369211 0.005185 0.003537 4 O 0.506216 -0.064083 0.005185 7.996496 -0.045756 5 H 0.351241 -0.047321 0.003537 -0.045756 0.540942 Mulliken charges: 1 1 C 0.383627 2 O -0.600158 3 H 0.417232 4 O -0.398058 5 H 0.197357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.580984 2 O -0.182926 4 O -0.398058 Electronic spatial extent (au): = 147.6123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2947 Y= -0.0530 Z= 0.0000 Tot= 1.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9603 YY= -10.8441 ZZ= -16.9898 XY= 0.3516 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3623 YY= 5.7540 ZZ= -0.3917 XY= 0.3516 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3218 YYY= -5.9306 ZZZ= 0.0000 XYY= -4.2132 XXY= -1.6960 XXZ= 0.0000 XZZ= 0.4749 YZZ= -0.4204 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.8883 YYYY= -28.7205 ZZZZ= -13.1728 XXXY= -14.5319 XXXZ= 0.0000 YYYX= -7.8118 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.6412 XXZZ= -19.7425 YYZZ= -10.1531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.6520 N-N= 6.500494975482D+01 E-N=-5.759409288447D+02 KE= 1.875134554173D+02 Symmetry A' KE= 1.793025375649D+02 Symmetry A" KE= 8.210917852384D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.140331639 0.000000000 0.022880840 2 8 0.000553678 0.000000000 -0.039958151 3 1 -0.038038577 0.000000000 -0.050906157 4 8 -0.092452393 0.000000000 0.048253107 5 1 -0.010394348 0.000000000 0.019730361 ------------------------------------------------------------------- Cartesian Forces: Max 0.140331639 RMS 0.049816309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104190270 RMS 0.049361152 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 0.32377 R2 0.00000 0.74643 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.39877 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 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03345 ITU= 0 Eigenvalues --- 0.00369 0.02353 0.16000 0.16000 0.22000 Eigenvalues --- 0.32377 0.34813 0.39877 0.74643 RFO step: Lambda=-6.09611715D-02 EMin= 3.68972013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.12647767 RMS(Int)= 0.00478745 Iteration 2 RMS(Cart)= 0.00339733 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.09086 0.00000 -0.17168 -0.17168 2.66291 R2 2.40940 -0.10419 0.00000 -0.09381 -0.09381 2.31560 R3 2.05980 -0.00086 0.00000 -0.00154 -0.00154 2.05826 R4 1.98421 -0.05840 0.00000 -0.09234 -0.09234 1.89187 A1 2.09440 0.02241 0.00000 0.05799 0.05799 2.15239 A2 2.09440 -0.03415 0.00000 -0.10447 -0.10447 1.98992 A3 2.09440 0.01174 0.00000 0.04648 0.04648 2.14088 A4 2.09440 -0.04972 0.00000 -0.16359 -0.16359 1.93081 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.104190 0.000450 NO RMS Force 0.049361 0.000300 NO Maximum Displacement 0.307292 0.001800 NO RMS Displacement 0.127168 0.001200 NO Predicted change in Energy=-3.095083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046216 0.000000 0.046536 2 8 0 -0.039978 0.000000 1.453051 3 1 0 0.873649 0.000000 1.862388 4 8 0 1.109374 0.000000 -0.562729 5 1 0 -0.919720 0.000000 -0.456747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409153 0.000000 3 H 1.995485 1.001135 0.000000 4 O 1.225360 2.320426 2.436546 0.000000 5 H 1.089187 2.102683 2.931648 2.031860 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.452777 0.000000 2 8 0 -1.054692 -0.481748 0.000000 3 1 0 -0.697292 -1.416914 0.000000 4 8 0 1.182860 0.132855 0.000000 5 1 0 -0.328049 1.491388 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.8363726 11.3742032 9.8194429 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.0993430583 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= 49 RedAO= T EigKep= 9.25D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200383/Gau-30813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001953 Ang= 0.22 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=1649366. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -189.749464848 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.053905011 0.000000000 0.021811134 2 8 0.003539415 0.000000000 -0.029628176 3 1 -0.017149224 0.000000000 -0.018897139 4 8 -0.031943258 0.000000000 0.017919255 5 1 -0.008351944 0.000000000 0.008794926 ------------------------------------------------------------------- Cartesian Forces: Max 0.053905011 RMS 0.020674633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047599826 RMS 0.021182004 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.29D-02 DEPred=-3.10D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28353 R2 -0.02793 0.74680 R3 0.00621 0.01004 0.34883 R4 -0.01558 -0.00120 0.00519 0.39741 A1 0.00592 0.00014 -0.00207 0.00036 0.24992 A2 -0.00358 0.00492 0.00270 0.00221 -0.00096 A3 0.00851 0.00861 -0.00053 0.00461 -0.00180 A4 -0.00153 0.01406 0.00462 0.00676 -0.00281 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 0.16245 A3 0.00177 0.15857 A4 0.00553 0.00240 0.17151 D1 0.00000 0.00000 0.00000 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03345 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02458 0.15767 0.17070 0.22283 Eigenvalues --- 0.27976 0.34915 0.40012 0.74913 RFO step: Lambda=-1.12122673D-03 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.56204. Iteration 1 RMS(Cart)= 0.07271609 RMS(Int)= 0.00100547 Iteration 2 RMS(Cart)= 0.00074422 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.79D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66291 -0.04760 -0.09649 -0.04447 -0.14095 2.52196 R2 2.31560 -0.03662 -0.05272 0.00666 -0.04606 2.26953 R3 2.05826 0.00334 -0.00086 0.01656 0.01570 2.07396 R4 1.89187 -0.02338 -0.05190 0.00211 -0.04979 1.84208 A1 2.15239 0.00851 0.03259 -0.01122 0.02138 2.17376 A2 1.98992 -0.01625 -0.05872 -0.00418 -0.06290 1.92702 A3 2.14088 0.00774 0.02613 0.01540 0.04152 2.18240 A4 1.93081 -0.01935 -0.09194 0.04316 -0.04878 1.88202 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.047600 0.000450 NO RMS Force 0.021182 0.000300 NO Maximum Displacement 0.149269 0.001800 NO RMS Displacement 0.072751 0.001200 NO Predicted change in Energy=-7.601275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071281 0.000000 0.073250 2 8 0 -0.049152 0.000000 1.402368 3 1 0 0.848083 0.000000 1.783398 4 8 0 1.117905 0.000000 -0.515768 5 1 0 -0.918576 0.000000 -0.400748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.334563 0.000000 3 H 1.878304 0.974789 0.000000 4 O 1.200985 2.245277 2.314945 0.000000 5 H 1.097494 2.001780 2.809195 2.039728 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.422893 0.000000 2 8 0 -1.027337 -0.428950 0.000000 3 1 0 -0.664816 -1.333821 0.000000 4 8 0 1.155678 0.096134 0.000000 5 1 0 -0.361917 1.458996 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.0902843 12.2018502 10.5344564 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4000937245 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= 49 RedAO= T EigKep= 8.40D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200383/Gau-30813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000000 0.000000 0.011219 Ang= 1.29 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=1649366. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -189.755197694 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000208666 0.000000000 -0.003759338 2 8 -0.008021673 0.000000000 0.010765710 3 1 0.002350687 0.000000000 -0.001141507 4 8 0.007452998 0.000000000 -0.006742642 5 1 -0.001990678 0.000000000 0.000877777 ------------------------------------------------------------------- Cartesian Forces: Max 0.010765710 RMS 0.004523983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010098398 RMS 0.004788820 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.73D-03 DEPred=-7.60D-03 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4690D-01 Trust test= 7.54D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37552 R2 0.04384 0.79875 R3 0.01208 0.01555 0.34840 R4 0.01906 0.02308 0.00830 0.40847 A1 0.00672 0.00324 -0.00299 0.00253 0.24814 A2 0.00736 0.01095 0.00447 0.00441 0.00101 A3 -0.00782 -0.00492 -0.00120 -0.00216 -0.00132 A4 0.02754 0.03537 0.00646 0.01693 -0.00195 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 0.16179 A3 -0.00082 0.16125 A4 0.00842 -0.00293 0.18005 D1 0.00000 0.00000 0.00000 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03345 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02523 0.15910 0.17596 0.21933 Eigenvalues --- 0.34409 0.36844 0.41761 0.80819 RFO step: Lambda=-5.42210959D-04 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.09096. Iteration 1 RMS(Cart)= 0.01383317 RMS(Int)= 0.00012255 Iteration 2 RMS(Cart)= 0.00015907 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.35D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52196 0.01010 0.01282 0.01219 0.02501 2.54697 R2 2.26953 0.00980 0.00419 0.00764 0.01183 2.28136 R3 2.07396 0.00142 -0.00143 0.00529 0.00387 2.07783 R4 1.84208 0.00171 0.00453 -0.00175 0.00278 1.84487 A1 2.17376 0.00449 -0.00194 0.02221 0.02026 2.19403 A2 1.92702 -0.00395 0.00572 -0.02940 -0.02368 1.90334 A3 2.18240 -0.00054 -0.00378 0.00719 0.00341 2.18582 A4 1.88202 -0.00362 0.00444 -0.03133 -0.02690 1.85513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010098 0.000450 NO RMS Force 0.004789 0.000300 NO Maximum Displacement 0.025086 0.001800 NO RMS Displacement 0.013886 0.001200 NO Predicted change in Energy=-3.326075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078320 0.000000 0.071322 2 8 0 -0.059913 0.000000 1.412012 3 1 0 0.844121 0.000000 1.780533 4 8 0 1.125699 0.000000 -0.529043 5 1 0 -0.918685 0.000000 -0.392324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347798 0.000000 3 H 1.872926 0.976261 0.000000 4 O 1.207246 2.274505 2.326678 0.000000 5 H 1.099539 1.998279 2.797998 2.048950 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.418686 0.000000 2 8 0 -1.038165 -0.440832 0.000000 3 1 0 -0.651524 -1.337266 0.000000 4 8 0 1.167893 0.112959 0.000000 5 1 0 -0.386298 1.448133 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 78.1683314 11.8976592 10.3259861 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8885047068 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= 49 RedAO= T EigKep= 8.62D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200383/Gau-30813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005030 Ang= -0.58 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=1649366. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -189.755421558 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000915832 0.000000000 -0.003097321 2 8 0.001470480 0.000000000 -0.001700279 3 1 0.000959088 0.000000000 0.001284329 4 8 -0.003364267 0.000000000 0.003857390 5 1 0.000018867 0.000000000 -0.000344120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857390 RMS 0.001719909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004835893 RMS 0.001903143 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-04 DEPred=-3.33D-04 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 9.1977D-01 1.4983D-01 Trust test= 6.73D-01 RLast= 4.99D-02 DXMaxT set to 5.47D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.38953 R2 0.08787 0.90059 R3 0.00908 0.01793 0.34589 R4 0.01109 0.00963 0.00704 0.41231 A1 0.02078 0.05101 -0.00543 -0.00846 0.26779 A2 -0.00666 -0.03235 0.00603 0.01417 -0.01839 A3 -0.02685 -0.02896 -0.00504 0.00021 -0.02001 A4 0.02138 0.00039 0.00883 0.02658 -0.01473 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 0.18051 A3 0.01457 0.16168 A4 0.02214 0.01331 0.18679 D1 0.00000 0.00000 0.00000 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03345 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02536 0.15446 0.17296 0.26203 Eigenvalues --- 0.34492 0.37809 0.42147 0.92372 RFO step: Lambda=-2.48815460D-05 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.24104. Iteration 1 RMS(Cart)= 0.00489179 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54697 -0.00066 -0.00603 0.00559 -0.00043 2.54653 R2 2.28136 -0.00484 -0.00285 -0.00172 -0.00457 2.27680 R3 2.07783 0.00013 -0.00093 0.00110 0.00017 2.07800 R4 1.84487 0.00137 -0.00067 0.00328 0.00261 1.84748 A1 2.19403 -0.00278 -0.00488 -0.00403 -0.00891 2.18511 A2 1.90334 0.00172 0.00571 0.00049 0.00619 1.90954 A3 2.18582 0.00105 -0.00082 0.00354 0.00272 2.18853 A4 1.85513 0.00153 0.00648 -0.00001 0.00648 1.86161 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.009349 0.001800 NO RMS Displacement 0.004891 0.001200 NO Predicted change in Energy=-3.664782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075785 0.000000 0.069804 2 8 0 -0.057219 0.000000 1.410792 3 1 0 0.847136 0.000000 1.782182 4 8 0 1.124067 0.000000 -0.524096 5 1 0 -0.920227 0.000000 -0.396183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347568 0.000000 3 H 1.878090 0.977644 0.000000 4 O 1.204829 2.266987 2.322846 0.000000 5 H 1.099630 2.002485 2.805147 2.048292 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.421942 0.000000 2 8 0 -1.034742 -0.441335 0.000000 3 1 0 -0.649987 -1.340084 0.000000 4 8 0 1.163970 0.110837 0.000000 5 1 0 -0.383832 1.452408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4484980 11.9741108 10.3707207 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9710163942 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= 49 RedAO= T EigKep= 8.55D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200383/Gau-30813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1649366. 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) = -189.755457443 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000314848 0.000000000 0.000051869 2 8 0.000071275 0.000000000 -0.000126779 3 1 -0.000212807 0.000000000 -0.000196146 4 8 -0.000142351 0.000000000 0.000104586 5 1 -0.000030965 0.000000000 0.000166470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314848 RMS 0.000133318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305679 RMS 0.000164181 Search for a local minimum. Step number 5 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 3 4 5 DE= -3.59D-05 DEPred=-3.66D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 9.1977D-01 4.1894D-02 Trust test= 9.79D-01 RLast= 1.40D-02 DXMaxT set to 5.47D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.40241 R2 0.07315 0.87335 R3 0.01191 0.01836 0.34528 R4 0.02561 0.00451 0.00999 0.42854 A1 0.00910 0.03532 -0.00710 -0.01594 0.26003 A2 0.00415 -0.04309 0.00922 0.02746 -0.02609 A3 -0.02099 -0.01918 -0.00518 0.00403 -0.01796 A4 0.03039 -0.00341 0.01050 0.03574 -0.01743 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 0.19102 A3 0.01887 0.15947 A4 0.02958 0.01622 0.19015 D1 0.00000 0.00000 0.00000 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03345 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02536 0.15186 0.17124 0.26636 Eigenvalues --- 0.34375 0.38239 0.45742 0.89051 RFO step: Lambda=-7.17087547D-07 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.03271. Iteration 1 RMS(Cart)= 0.00068871 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.46D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54653 -0.00031 0.00001 -0.00061 -0.00059 2.54594 R2 2.27680 -0.00017 0.00015 -0.00034 -0.00019 2.27661 R3 2.07800 -0.00004 -0.00001 -0.00001 -0.00002 2.07798 R4 1.84748 -0.00027 -0.00009 -0.00040 -0.00048 1.84700 A1 2.18511 0.00007 0.00029 -0.00012 0.00017 2.18528 A2 1.90954 -0.00020 -0.00020 -0.00083 -0.00103 1.90850 A3 2.18853 0.00013 -0.00009 0.00095 0.00087 2.18940 A4 1.86161 -0.00018 -0.00021 -0.00045 -0.00066 1.86095 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-4.001852D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3476 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.2048 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9776 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 125.1978 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 109.4084 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 125.3937 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 106.6622 -DE/DX = -0.0002 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075785 0.000000 0.069804 2 8 0 -0.057219 0.000000 1.410792 3 1 0 0.847136 0.000000 1.782182 4 8 0 1.124067 0.000000 -0.524096 5 1 0 -0.920227 0.000000 -0.396183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347568 0.000000 3 H 1.878090 0.977644 0.000000 4 O 1.204829 2.266987 2.322846 0.000000 5 H 1.099630 2.002485 2.805147 2.048292 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.421942 0.000000 2 8 0 -1.034742 -0.441335 0.000000 3 1 0 -0.649987 -1.340084 0.000000 4 8 0 1.163970 0.110837 0.000000 5 1 0 -0.383832 1.452408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4484980 11.9741108 10.3707207 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21147 -19.15469 -10.32991 -1.11631 -1.02956 Alpha occ. eigenvalues -- -0.66804 -0.52067 -0.48988 -0.44900 -0.40836 Alpha occ. eigenvalues -- -0.33128 -0.29164 Alpha virt. eigenvalues -- -0.00077 0.06592 0.13290 0.26135 0.26934 Alpha virt. eigenvalues -- 0.50648 0.53226 0.67207 0.69263 0.76042 Alpha virt. eigenvalues -- 0.83023 0.85125 0.89901 0.94572 0.98616 Alpha virt. eigenvalues -- 1.05624 1.11889 1.38406 1.38999 1.46347 Alpha virt. eigenvalues -- 1.47800 1.69026 1.72938 1.83233 1.84108 Alpha virt. eigenvalues -- 1.84893 2.07950 2.31662 2.34149 2.52140 Alpha virt. eigenvalues -- 2.62973 2.70626 2.89610 2.97967 3.72829 Alpha virt. eigenvalues -- 3.79567 4.15608 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428500 0.271799 -0.006250 0.571043 0.368510 2 O 0.271799 8.197198 0.211008 -0.077479 -0.083134 3 H -0.006250 0.211008 0.365189 0.010716 0.009926 4 O 0.571043 -0.077479 0.010716 7.953374 -0.053403 5 H 0.368510 -0.083134 0.009926 -0.053403 0.610271 Mulliken charges: 1 1 C 0.366399 2 O -0.519390 3 H 0.409412 4 O -0.404250 5 H 0.147830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.514229 2 O -0.109979 4 O -0.404250 Electronic spatial extent (au): = 132.7228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3633 Y= -0.4217 Z= 0.0000 Tot= 1.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5750 YY= -12.5570 ZZ= -16.6004 XY= -0.0495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6642 YY= 4.3538 ZZ= 0.3104 XY= -0.0495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7992 YYY= -5.1782 ZZZ= 0.0000 XYY= -2.7472 XXY= -0.8308 XXZ= 0.0000 XZZ= 0.2823 YZZ= -0.5546 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.0445 YYYY= -29.3219 ZZZZ= -12.6209 XXXY= -10.7873 XXXZ= 0.0000 YYYX= -6.9309 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.1539 XXZZ= -17.9812 YYZZ= -8.6925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2239 N-N= 6.997101639422D+01 E-N=-5.860441846001D+02 KE= 1.881377548096D+02 Symmetry A' KE= 1.798495438089D+02 Symmetry A" KE= 8.288211000707D+00 B after Tr= -0.043079 0.000000 -0.005207 Rot= 0.999693 0.000000 -0.024757 0.000000 Ang= -2.84 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.34756779 B2=0.97764381 B3=1.20482857 B4=1.09962958 A1=106.66215428 A2=125.19784523 A3=109.40841924 D1=0. D2=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1H2O2\SBLOCK\10-Jan-2018\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Formic Acid\\0,1\C,0.09 36822766,0.,0.0509601509\O,-0.0393215852,0.,1.3919481904\H,0.865032788 5,0.,1.7633382683\O,1.1419638397,0.,-0.5429402274\H,-0.9023302002,0.,- 0.415027366\\Version=EM64L-G09RevD.01\State=1-A'\HF=-189.7554574\RMSD= 8.085e-09\RMSF=1.333e-04\Dipole=-0.2663073,0.,0.4942717\Quadrupole=-0. 1373625,0.2307629,-0.0934004,0.,3.3524801,0.\PG=CS [SG(C1H2O2)]\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 13:41:17 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=1,28=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: "/scratch/webmo-13362/200383/Gau-30813.chk" ----------- Formic Acid ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0757851274,0.,0.0698043477 O,0,-0.0572187344,0.,1.4107923872 H,0,0.8471356394,0.,1.782182465 O,0,1.1240666905,0.,-0.5240960307 H,0,-0.9202273493,0.,-0.3961831692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3476 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2048 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9776 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.1978 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4084 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.3937 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.6622 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 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 0.075785 0.000000 0.069804 2 8 0 -0.057219 0.000000 1.410792 3 1 0 0.847136 0.000000 1.782182 4 8 0 1.124067 0.000000 -0.524096 5 1 0 -0.920227 0.000000 -0.396183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347568 0.000000 3 H 1.878090 0.977644 0.000000 4 O 1.204829 2.266987 2.322846 0.000000 5 H 1.099630 2.002485 2.805147 2.048292 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.421942 0.000000 2 8 0 -1.034742 -0.441335 0.000000 3 1 0 -0.649987 -1.340084 0.000000 4 8 0 1.163970 0.110837 0.000000 5 1 0 -0.383832 1.452408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4484980 11.9741108 10.3707207 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9710163942 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= 49 RedAO= T EigKep= 8.55D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200383/Gau-30813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1649366. 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) = -189.755457443 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 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 symmetry-blocked form, NReq=1623044. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 2.47D-15 5.56D-09 XBig12= 2.06D+01 3.66D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.47D-15 5.56D-09 XBig12= 6.12D+00 7.57D-01. 15 vectors produced by pass 2 Test12= 2.47D-15 5.56D-09 XBig12= 1.79D-02 3.39D-02. 15 vectors produced by pass 3 Test12= 2.47D-15 5.56D-09 XBig12= 4.57D-05 2.44D-03. 15 vectors produced by pass 4 Test12= 2.47D-15 5.56D-09 XBig12= 4.34D-08 4.77D-05. 10 vectors produced by pass 5 Test12= 2.47D-15 5.56D-09 XBig12= 5.09D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 2.47D-15 5.56D-09 XBig12= 2.57D-14 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 88 with 15 vectors. Isotropic polarizability for W= 0.000000 16.33 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21147 -19.15469 -10.32991 -1.11631 -1.02956 Alpha occ. eigenvalues -- -0.66804 -0.52067 -0.48988 -0.44900 -0.40836 Alpha occ. eigenvalues -- -0.33128 -0.29164 Alpha virt. eigenvalues -- -0.00077 0.06592 0.13290 0.26135 0.26934 Alpha virt. eigenvalues -- 0.50648 0.53226 0.67207 0.69263 0.76042 Alpha virt. eigenvalues -- 0.83023 0.85125 0.89901 0.94572 0.98616 Alpha virt. eigenvalues -- 1.05624 1.11889 1.38406 1.38999 1.46347 Alpha virt. eigenvalues -- 1.47800 1.69026 1.72938 1.83233 1.84108 Alpha virt. eigenvalues -- 1.84893 2.07950 2.31662 2.34149 2.52140 Alpha virt. eigenvalues -- 2.62973 2.70626 2.89610 2.97967 3.72829 Alpha virt. eigenvalues -- 3.79567 4.15608 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428500 0.271799 -0.006250 0.571043 0.368510 2 O 0.271799 8.197197 0.211008 -0.077479 -0.083134 3 H -0.006250 0.211008 0.365189 0.010716 0.009926 4 O 0.571043 -0.077479 0.010716 7.953374 -0.053403 5 H 0.368510 -0.083134 0.009926 -0.053403 0.610271 Mulliken charges: 1 1 C 0.366399 2 O -0.519390 3 H 0.409412 4 O -0.404250 5 H 0.147830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.514229 2 O -0.109979 4 O -0.404250 APT charges: 1 1 C 1.052888 2 O -0.661532 3 H 0.283074 4 O -0.666377 5 H -0.008053 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.044835 2 O -0.378458 4 O -0.666377 Electronic spatial extent (au): = 132.7228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3633 Y= -0.4217 Z= 0.0000 Tot= 1.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5750 YY= -12.5570 ZZ= -16.6004 XY= -0.0495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6642 YY= 4.3538 ZZ= 0.3104 XY= -0.0495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7992 YYY= -5.1782 ZZZ= 0.0000 XYY= -2.7472 XXY= -0.8308 XXZ= 0.0000 XZZ= 0.2823 YZZ= -0.5546 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.0445 YYYY= -29.3219 ZZZZ= -12.6209 XXXY= -10.7873 XXXZ= 0.0000 YYYX= -6.9309 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.1539 XXZZ= -17.9812 YYZZ= -8.6925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2239 N-N= 6.997101639422D+01 E-N=-5.860441847281D+02 KE= 1.881377549004D+02 Symmetry A' KE= 1.798495439011D+02 Symmetry A" KE= 8.288210999299D+00 Exact polarizability: 20.873 0.445 19.263 0.000 0.000 8.843 Approx polarizability: 37.072 0.115 24.549 0.000 0.000 11.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0006 -0.0006 11.7261 16.0555 32.1474 Low frequencies --- 626.5929 709.6265 1054.4482 Diagonal vibrational polarizability: 5.3765962 5.7850979 8.2357969 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 -- 626.5928 709.6251 1054.4481 Red. masses -- 3.4377 1.2669 1.5601 Frc consts -- 0.7952 0.3759 1.0220 IR Inten -- 49.3532 153.6837 0.9410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.22 0.00 0.00 0.00 -0.09 0.00 0.00 0.21 2 8 0.22 -0.01 0.00 0.00 0.00 0.09 0.00 0.00 -0.03 3 1 0.84 0.25 0.00 0.00 0.00 -0.97 0.00 0.00 -0.15 4 8 -0.20 -0.18 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 5 1 0.01 0.25 0.00 0.00 0.00 -0.18 0.00 0.00 -0.96 4 5 6 A' A' A' Frequencies -- 1146.1558 1325.5481 1422.7340 Red. masses -- 3.2274 1.7700 1.1465 Frc consts -- 2.4980 1.8324 1.3674 IR Inten -- 238.7032 8.7261 4.4584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.21 0.00 0.08 0.21 0.00 0.01 0.03 0.00 2 8 0.26 0.17 0.00 0.03 -0.09 0.00 -0.03 0.03 0.00 3 1 -0.71 -0.22 0.00 -0.82 -0.42 0.00 0.25 0.14 0.00 4 8 -0.11 0.02 0.00 -0.02 -0.05 0.00 0.07 -0.04 0.00 5 1 -0.43 -0.32 0.00 -0.29 0.09 0.00 -0.91 -0.29 0.00 7 8 9 A' A' A' Frequencies -- 1854.8645 3087.2936 3663.6444 Red. masses -- 8.0330 1.0925 1.0636 Frc consts -- 16.2838 6.1349 8.4115 IR Inten -- 314.9108 53.6953 40.5132 Atom AN X Y Z X Y Z X Y Z 1 6 0.62 -0.12 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 2 8 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 3 1 0.34 0.16 0.00 0.02 -0.02 0.00 0.37 -0.93 0.00 4 8 -0.40 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.22 -0.49 0.00 -0.33 0.94 0.00 0.01 -0.02 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 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 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 -- 23.302469 150.720269 174.022738 X 0.959106 -0.283048 0.000000 Y 0.283048 0.959106 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.71694 0.57467 0.49772 Rotational constants (GHZ): 77.44850 11.97411 10.37072 Zero-point vibrational energy 89067.4 (Joules/Mol) 21.28762 (Kcal/Mol) Vibrational temperatures: 901.53 1020.99 1517.11 1649.06 1907.17 (Kelvin) 2046.99 2668.73 4441.92 5271.16 Zero-point correction= 0.033924 (Hartree/Particle) Thermal correction to Energy= 0.037080 Thermal correction to Enthalpy= 0.038024 Thermal correction to Gibbs Free Energy= 0.009841 Sum of electronic and zero-point Energies= -189.721533 Sum of electronic and thermal Energies= -189.718378 Sum of electronic and thermal Enthalpies= -189.717433 Sum of electronic and thermal Free Energies= -189.745616 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.268 8.567 59.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 21.041 Vibrational 21.490 2.606 0.871 Q Log10(Q) Ln(Q) Total Bot 0.297414D-04 -4.526638 -10.422970 Total V=0 0.119475D+12 11.077276 25.506372 Vib (Bot) 0.274003D-15 -15.562244 -35.833391 Vib (V=0) 0.110070D+01 0.041671 0.095950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122651D+08 7.088670 16.322265 Rotational 0.884986D+04 3.946936 9.088156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314830 0.000000000 0.000051926 2 8 0.000071301 0.000000000 -0.000126806 3 1 -0.000212827 0.000000000 -0.000196153 4 8 -0.000142335 0.000000000 0.000104570 5 1 -0.000030968 0.000000000 0.000166462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314830 RMS 0.000133320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000305713 RMS 0.000164187 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 0.41940 R2 0.08249 0.90221 R3 0.01477 0.02463 0.33715 R4 0.01141 -0.00483 -0.00104 0.48316 A1 0.01229 0.03562 -0.01414 -0.01197 0.18184 A2 0.02173 -0.04326 0.01270 0.00935 -0.09419 A3 -0.03402 0.00764 0.00144 0.00262 -0.08766 A4 0.03370 0.00319 0.00378 0.02882 -0.03479 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 0.12446 A3 -0.03028 0.11793 A4 0.02945 0.00534 0.17752 D1 0.00000 0.00000 0.00000 0.01843 D2 0.00000 0.00000 0.00000 0.00523 0.01815 D3 0.00000 0.00000 0.00000 -0.01527 0.01495 D3 D3 0.03496 ITU= 0 Eigenvalues --- 0.02351 0.04802 0.13730 0.15902 0.27774 Eigenvalues --- 0.34094 0.41644 0.49086 0.92139 Angle between quadratic step and forces= 31.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067292 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54653 -0.00031 0.00000 -0.00050 -0.00050 2.54603 R2 2.27680 -0.00017 0.00000 -0.00021 -0.00021 2.27658 R3 2.07800 -0.00004 0.00000 -0.00004 -0.00004 2.07796 R4 1.84748 -0.00027 0.00000 -0.00050 -0.00050 1.84698 A1 2.18511 0.00007 0.00000 0.00019 0.00019 2.18530 A2 1.90954 -0.00020 0.00000 -0.00106 -0.00106 1.90847 A3 2.18853 0.00013 0.00000 0.00088 0.00088 2.18941 A4 1.86161 -0.00018 0.00000 -0.00065 -0.00065 1.86096 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-3.938454D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3476 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.2048 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9776 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 125.1978 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 109.4084 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 125.3937 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 106.6622 -DE/DX = -0.0002 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C1H2O2\SBLOCK\10-Jan-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \Formic Acid\\0,1\C,0.0757851274,0.,0.0698043477\O,-0.0572187344,0.,1. 4107923872\H,0.8471356394,0.,1.782182465\O,1.1240666905,0.,-0.52409603 07\H,-0.9202273493,0.,-0.3961831692\\Version=EM64L-G09RevD.01\State=1- A'\HF=-189.7554574\RMSD=2.025e-09\RMSF=1.333e-04\ZeroPoint=0.033924\Th ermal=0.0370798\Dipole=-0.2663073,0.,0.494272\DipoleDeriv=1.1493896,0. ,-0.31752,0.,0.3126009,0.,-0.262984,0.,1.6966733,-0.3189153,0.,0.00708 6,0.,-0.3930468,0.,0.2026614,0.,-1.2726343,0.1574062,0.,-0.0274742,0., 0.357797,0.,0.0228642,0.,0.3340196,-0.8659774,0.,0.4157713,0.,-0.36465 01,0.,0.0969485,0.,-0.768504,-0.1219031,0.,-0.077863,0.,0.087299,0.,-0 .05949,0.,0.0104454\Polar=19.6371743,0.,8.8429374,-0.8124156,0.,20.498 83\PG=CS [SG(C1H2O2)]\NImag=0\\1.03529084,0.,0.19141333,-0.13578200,0. ,0.70153556,-0.13020215,0.,-0.02178217,0.53649462,0.,-0.06135163,0.,0. ,0.04227618,0.01172604,0.,-0.30524419,0.09386778,0.,0.49204259,0.00317 214,0.,-0.00817345,-0.41170192,0.,-0.15903980,0.41004038,0.,0.00573562 ,0.,0.,-0.02020227,0.,0.,0.01513976,-0.05963163,0.,-0.02944800,-0.1098 6163,0.,-0.09874679,0.16250609,0.,0.12529240,-0.65677164,0.,0.26971703 ,0.00310803,0.,0.05668381,-0.00333059,0.,0.00535072,0.69474203,0.,-0.0 7242022,0.,0.,0.02948906,0.,0.,-0.00730397,0.,0.,0.02921396,0.27809948 ,0.,-0.26339637,0.07160036,0.,-0.06100820,0.00452644,0.,0.00991873,-0. 35391437,0.,0.29919606,-0.25148918,0.,-0.10397942,0.00230142,0.,-0.003 23783,0.00181999,0.,0.00163645,-0.03774783,0.,-0.00031191,0.28511561,0 .,-0.06337709,0.,0.,0.00978867,0.,0.,0.00663086,0.,0.,0.02102119,0.,0. ,0.02593639,-0.09441189,0.,-0.10344700,-0.03382434,0.,-0.02704341,0.00 018071,0.,-0.00701634,0.02216280,0.,0.01528978,0.10589272,0.,0.1222169 6\\-0.00031483,0.,-0.00005193,-0.00007130,0.,0.00012681,0.00021283,0., 0.00019615,0.00014234,0.,-0.00010457,0.00003097,0.,-0.00016646\\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 9.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 13:41:27 2018.