Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391167/Gau-173195.inp" -scrdir="/scratch/webmo-1704971/391167/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 173196. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ---------------------------- C2H4O4 formic acid dimer C2h ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 O 6 B7 7 A6 1 D5 0 H 8 B8 6 A7 7 D6 0 H 6 B9 7 A8 8 D7 0 Variables: B1 1.21876 B2 1.31003 B3 1.00391 B4 1.09601 B5 3.7954 B6 1.21876 B7 1.31003 B8 1.00391 B9 1.09601 A1 126.3187 A2 110.72968 A3 121.76583 A4 59.52592 A5 59.52592 A6 126.3187 A7 110.72968 A8 121.76583 D1 0. D2 180. D3 0. D4 -180. D5 0. D6 0. D7 180. Add virtual bond connecting atoms O7 and H4 Dist= 3.14D+00. Add virtual bond connecting atoms H9 and O2 Dist= 3.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2188 estimate D2E/DX2 ! ! R2 R(1,3) 1.31 estimate D2E/DX2 ! ! R3 R(1,5) 1.096 estimate D2E/DX2 ! ! R4 R(2,9) 1.6618 estimate D2E/DX2 ! ! R5 R(3,4) 1.0039 estimate D2E/DX2 ! ! R6 R(4,7) 1.6618 estimate D2E/DX2 ! ! R7 R(6,7) 1.2188 estimate D2E/DX2 ! ! R8 R(6,8) 1.31 estimate D2E/DX2 ! ! R9 R(6,10) 1.096 estimate D2E/DX2 ! ! R10 R(8,9) 1.0039 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3187 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.7658 estimate D2E/DX2 ! ! A3 A(3,1,5) 111.9155 estimate D2E/DX2 ! ! A4 A(1,2,9) 124.2776 estimate D2E/DX2 ! ! A5 A(1,3,4) 110.7297 estimate D2E/DX2 ! ! A6 A(7,6,8) 126.3187 estimate D2E/DX2 ! ! A7 A(7,6,10) 121.7658 estimate D2E/DX2 ! ! A8 A(8,6,10) 111.9155 estimate D2E/DX2 ! ! A9 A(4,7,6) 124.2776 estimate D2E/DX2 ! ! A10 A(6,8,9) 110.7297 estimate D2E/DX2 ! ! A11 L(3,4,7,2,-1) 178.6741 estimate D2E/DX2 ! ! A12 L(2,9,8,4,-1) 178.6741 estimate D2E/DX2 ! ! A13 L(3,4,7,2,-2) 180.0 estimate D2E/DX2 ! ! A14 L(2,9,8,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,1,2,9) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,8,6) 0.0 estimate D2E/DX2 ! ! D6 D(1,3,7,6) 0.0 estimate D2E/DX2 ! ! D7 D(8,6,7,4) 0.0 estimate D2E/DX2 ! ! D8 D(10,6,7,4) 180.0 estimate D2E/DX2 ! ! D9 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(10,6,8,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 44 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 1.218759 3 8 0 1.055535 0.000000 -0.775898 4 1 0 1.897949 0.000000 -0.229839 5 1 0 -0.931834 0.000000 -0.576992 6 6 0 3.271099 0.000000 1.924832 7 8 0 3.271099 0.000000 0.706073 8 8 0 2.215564 0.000000 2.700730 9 1 0 1.373150 0.000000 2.154671 10 1 0 4.202933 0.000000 2.501824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218759 0.000000 3 O 1.310028 2.256726 0.000000 4 H 1.911815 2.387603 1.003913 0.000000 5 H 1.096008 2.023126 1.997298 2.850997 0.000000 6 C 3.795401 3.346435 3.493231 2.555024 4.891193 7 O 3.346435 3.311032 2.665513 1.661768 4.394417 8 O 3.493231 2.665513 3.665053 2.947731 4.544180 9 H 2.555024 1.661768 2.947731 2.441578 3.574204 10 H 4.891193 4.394417 4.544180 3.574204 5.987064 6 7 8 9 10 6 C 0.000000 7 O 1.218759 0.000000 8 O 1.310028 2.256726 0.000000 9 H 1.911815 2.387603 1.003913 0.000000 10 H 1.096008 2.023126 1.997298 2.850997 0.000000 Stoichiometry C2H4O4 Framework group C2H[SGH(C2H4O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109376 1.894546 0.000000 2 8 0 -1.122404 1.216941 0.000000 3 8 0 1.122404 1.448573 0.000000 4 1 0 1.136886 0.444764 0.000000 5 1 0 -0.147863 2.989878 0.000000 6 6 0 0.109376 -1.894546 0.000000 7 8 0 1.122404 -1.216941 0.000000 8 8 0 -1.122404 -1.448573 0.000000 9 1 0 -1.136886 -0.444764 0.000000 10 1 0 0.147863 -2.989878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0561803 2.3060772 1.6701255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 26 symmetry adapted cartesian basis functions of AU symmetry. There are 73 symmetry adapted cartesian basis functions of BU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. There are 67 symmetry adapted basis functions of BU symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.1321350517 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 186 RedAO= T EigKep= 5.80D-04 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -379.688023946 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18644 -19.18643 -19.15049 -19.15049 -10.33244 Alpha occ. eigenvalues -- -10.33244 -1.14150 -1.13025 -1.05671 -1.04454 Alpha occ. eigenvalues -- -0.69759 -0.66951 -0.57210 -0.53996 -0.52408 Alpha occ. eigenvalues -- -0.50542 -0.47799 -0.46943 -0.44183 -0.40170 Alpha occ. eigenvalues -- -0.35863 -0.34787 -0.33065 -0.31555 Alpha virt. eigenvalues -- -0.03816 -0.02772 0.00971 0.01715 0.03251 Alpha virt. eigenvalues -- 0.03846 0.04479 0.06390 0.07530 0.08486 Alpha virt. eigenvalues -- 0.14049 0.14640 0.16832 0.17295 0.18133 Alpha virt. eigenvalues -- 0.18637 0.19235 0.19599 0.20755 0.22623 Alpha virt. eigenvalues -- 0.22950 0.24560 0.24782 0.26185 0.27499 Alpha virt. eigenvalues -- 0.27510 0.28246 0.31315 0.32247 0.34751 Alpha virt. eigenvalues -- 0.38012 0.41249 0.43203 0.44201 0.45461 Alpha virt. eigenvalues -- 0.48605 0.52705 0.53513 0.55718 0.57024 Alpha virt. eigenvalues -- 0.64119 0.64631 0.65075 0.65636 0.69185 Alpha virt. eigenvalues -- 0.70719 0.75751 0.78146 0.81820 0.83127 Alpha virt. eigenvalues -- 0.84322 0.88404 0.97198 0.99696 0.99715 Alpha virt. eigenvalues -- 1.02935 1.03869 1.05329 1.07575 1.09333 Alpha virt. eigenvalues -- 1.12950 1.18158 1.19083 1.19530 1.20780 Alpha virt. eigenvalues -- 1.25819 1.26194 1.27633 1.29186 1.32325 Alpha virt. eigenvalues -- 1.40237 1.42754 1.44131 1.47266 1.49456 Alpha virt. eigenvalues -- 1.51602 1.54667 1.58178 1.65012 1.65587 Alpha virt. eigenvalues -- 1.70410 1.75165 1.84284 1.85335 1.89829 Alpha virt. eigenvalues -- 1.94092 1.99968 2.00303 2.08568 2.10505 Alpha virt. eigenvalues -- 2.16303 2.19361 2.22580 2.24633 2.29293 Alpha virt. eigenvalues -- 2.29632 2.36958 2.46591 2.50913 2.57191 Alpha virt. eigenvalues -- 2.58537 2.66880 2.73430 2.74076 2.75517 Alpha virt. eigenvalues -- 2.76665 2.81175 2.84219 3.11641 3.13508 Alpha virt. eigenvalues -- 3.18905 3.19447 3.28335 3.28501 3.30182 Alpha virt. eigenvalues -- 3.33433 3.36661 3.41868 3.45537 3.46792 Alpha virt. eigenvalues -- 3.75717 3.76688 3.90500 3.92255 4.91433 Alpha virt. eigenvalues -- 4.93338 4.99516 4.99929 5.12058 5.14092 Alpha virt. eigenvalues -- 5.36787 5.39404 5.73790 5.79663 6.07280 Alpha virt. eigenvalues -- 6.09569 6.70803 6.72479 6.74915 6.82377 Alpha virt. eigenvalues -- 6.86980 6.92230 6.93488 6.93765 6.98727 Alpha virt. eigenvalues -- 7.00848 7.02037 7.03993 7.13401 7.17901 Alpha virt. eigenvalues -- 7.18979 7.19039 7.29667 7.30358 7.33251 Alpha virt. eigenvalues -- 7.41495 24.05193 24.05811 49.87025 49.88782 Alpha virt. eigenvalues -- 49.91882 49.95470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415299 0.421415 0.325168 -0.012097 0.439169 -0.000298 2 O 0.421415 8.168872 -0.042859 0.016022 -0.047657 0.007228 3 O 0.325168 -0.042859 8.000998 0.243523 -0.073884 0.000741 4 H -0.012097 0.016022 0.243523 0.263018 0.008099 -0.006950 5 H 0.439169 -0.047657 -0.073884 0.008099 0.556959 0.000909 6 C -0.000298 0.007228 0.000741 -0.006950 0.000909 4.415299 7 O 0.007228 -0.018444 -0.014253 0.044500 -0.001239 0.421415 8 O 0.000741 -0.014253 0.002077 -0.006127 -0.001037 0.325168 9 H -0.006950 0.044500 -0.006127 0.007827 0.001181 -0.012097 10 H 0.000909 -0.001239 -0.001037 0.001181 -0.000008 0.439169 7 8 9 10 1 C 0.007228 0.000741 -0.006950 0.000909 2 O -0.018444 -0.014253 0.044500 -0.001239 3 O -0.014253 0.002077 -0.006127 -0.001037 4 H 0.044500 -0.006127 0.007827 0.001181 5 H -0.001239 -0.001037 0.001181 -0.000008 6 C 0.421415 0.325168 -0.012097 0.439169 7 O 8.168872 -0.042859 0.016022 -0.047657 8 O -0.042859 8.000998 0.243523 -0.073884 9 H 0.016022 0.243523 0.263018 0.008099 10 H -0.047657 -0.073884 0.008099 0.556959 Mulliken charges: 1 1 C 0.409417 2 O -0.533585 3 O -0.434348 4 H 0.441005 5 H 0.117510 6 C 0.409417 7 O -0.533585 8 O -0.434348 9 H 0.441005 10 H 0.117510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.526927 2 O -0.533585 3 O 0.006657 6 C 0.526927 7 O -0.533585 8 O 0.006657 Electronic spatial extent (au): = 654.2032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1897 YY= -26.7962 ZZ= -34.2593 XY= -0.3779 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7746 YY= 7.6189 ZZ= 0.1558 XY= -0.3779 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.2190 YYYY= -446.6283 ZZZZ= -29.7691 XXXY= -0.3292 XXXZ= 0.0000 YYYX= -15.6166 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -154.3585 XXZZ= -41.2484 YYZZ= -97.4350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2764 N-N= 2.361321350517D+02 E-N=-1.366230244810D+03 KE= 3.784642397837D+02 Symmetry AG KE= 1.806864719383D+02 Symmetry BG KE= 8.298223831074D+00 Symmetry AU KE= 8.388219110319D+00 Symmetry BU KE= 1.810913249041D+02 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 0.000003237 -0.000000000 0.000026738 2 8 -0.000000622 -0.000000000 -0.000028016 3 8 -0.000019898 -0.000000000 -0.000015802 4 1 0.000016578 -0.000000000 0.000013422 5 1 0.000001800 -0.000000000 -0.000001086 6 6 -0.000003237 -0.000000000 -0.000026738 7 8 0.000000622 -0.000000000 0.000028016 8 8 0.000019898 -0.000000000 0.000015802 9 1 -0.000016578 -0.000000000 -0.000013422 10 1 -0.000001800 -0.000000000 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028016 RMS 0.000013205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026273 RMS 0.000008432 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00525 0.01289 0.02004 0.02664 0.03537 Eigenvalues --- 0.03579 0.03606 0.04729 0.05261 0.07999 Eigenvalues --- 0.09219 0.16000 0.16000 0.16000 0.19555 Eigenvalues --- 0.20620 0.34127 0.34127 0.44698 0.47007 Eigenvalues --- 0.62461 0.64483 0.91788 0.95935 RFO step: Lambda= 0.00000000D+00 EMin= 5.24583394D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-06 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30312 -0.00003 0.00000 -0.00003 -0.00003 2.30309 R2 2.47559 -0.00000 0.00000 -0.00000 -0.00000 2.47559 R3 2.07116 -0.00000 0.00000 -0.00000 -0.00000 2.07115 R4 3.14029 0.00000 0.00000 0.00001 0.00001 3.14030 R5 1.89712 0.00002 0.00000 0.00005 0.00005 1.89717 R6 3.14029 0.00000 0.00000 0.00001 0.00001 3.14030 R7 2.30312 -0.00003 0.00000 -0.00003 -0.00003 2.30309 R8 2.47559 -0.00000 0.00000 -0.00000 -0.00000 2.47559 R9 2.07116 -0.00000 0.00000 -0.00000 -0.00000 2.07115 R10 1.89712 0.00002 0.00000 0.00005 0.00005 1.89717 A1 2.20468 0.00000 0.00000 0.00001 0.00001 2.20468 A2 2.12521 -0.00000 0.00000 0.00000 0.00000 2.12522 A3 1.95329 -0.00000 0.00000 -0.00001 -0.00001 1.95329 A4 2.16905 0.00000 0.00000 0.00001 0.00001 2.16906 A5 1.93260 -0.00000 0.00000 -0.00004 -0.00004 1.93256 A6 2.20468 0.00000 0.00000 0.00001 0.00001 2.20468 A7 2.12521 -0.00000 0.00000 0.00000 0.00000 2.12522 A8 1.95329 -0.00000 0.00000 -0.00001 -0.00001 1.95329 A9 2.16905 0.00000 0.00000 0.00001 0.00001 2.16906 A10 1.93260 -0.00000 0.00000 -0.00003 -0.00004 1.93256 A11 3.11845 0.00000 0.00000 0.00002 0.00002 3.11847 A12 3.11845 0.00000 0.00000 0.00002 0.00002 3.11847 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.985463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2188 -DE/DX = 0.0 ! ! R2 R(1,3) 1.31 -DE/DX = 0.0 ! ! R3 R(1,5) 1.096 -DE/DX = 0.0 ! ! R4 R(2,9) 1.6618 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0039 -DE/DX = 0.0 ! ! R6 R(4,7) 1.6618 -DE/DX = 0.0 ! ! R7 R(6,7) 1.2188 -DE/DX = 0.0 ! ! R8 R(6,8) 1.31 -DE/DX = 0.0 ! ! R9 R(6,10) 1.096 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0039 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.3187 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7658 -DE/DX = 0.0 ! ! A3 A(3,1,5) 111.9155 -DE/DX = 0.0 ! ! A4 A(1,2,9) 124.2776 -DE/DX = 0.0 ! ! A5 A(1,3,4) 110.7297 -DE/DX = 0.0 ! ! A6 A(7,6,8) 126.3187 -DE/DX = 0.0 ! ! A7 A(7,6,10) 121.7658 -DE/DX = 0.0 ! ! A8 A(8,6,10) 111.9155 -DE/DX = 0.0 ! ! A9 A(4,7,6) 124.2776 -DE/DX = 0.0 ! ! A10 A(6,8,9) 110.7297 -DE/DX = 0.0 ! ! A11 L(3,4,7,2,-1) 178.6741 -DE/DX = 0.0 ! ! A12 L(2,9,8,4,-1) 178.6741 -DE/DX = 0.0 ! ! A13 L(3,4,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(2,9,8,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,3,7,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,6,7,4) 0.0 -DE/DX = 0.0 ! ! D8 D(10,6,7,4) 180.0 -DE/DX = 0.0 ! ! D9 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(10,6,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.218759 3 8 0 1.055535 0.000000 -0.775898 4 1 0 1.897949 0.000000 -0.229839 5 1 0 -0.931834 0.000000 -0.576992 6 6 0 3.271099 0.000000 1.924832 7 8 0 3.271099 0.000000 0.706073 8 8 0 2.215564 0.000000 2.700730 9 1 0 1.373150 0.000000 2.154671 10 1 0 4.202933 0.000000 2.501824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218759 0.000000 3 O 1.310028 2.256726 0.000000 4 H 1.911815 2.387603 1.003913 0.000000 5 H 1.096008 2.023126 1.997298 2.850997 0.000000 6 C 3.795401 3.346435 3.493231 2.555024 4.891193 7 O 3.346435 3.311032 2.665513 1.661768 4.394417 8 O 3.493231 2.665513 3.665053 2.947731 4.544180 9 H 2.555024 1.661768 2.947731 2.441578 3.574204 10 H 4.891193 4.394417 4.544180 3.574204 5.987064 6 7 8 9 10 6 C 0.000000 7 O 1.218759 0.000000 8 O 1.310028 2.256726 0.000000 9 H 1.911815 2.387603 1.003913 0.000000 10 H 1.096008 2.023126 1.997298 2.850997 0.000000 Stoichiometry C2H4O4 Framework group C2H[SGH(C2H4O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109376 1.894546 0.000000 2 8 0 -1.122404 1.216941 0.000000 3 8 0 1.122404 1.448573 0.000000 4 1 0 1.136886 0.444764 -0.000000 5 1 0 -0.147863 2.989878 0.000000 6 6 0 0.109376 -1.894546 0.000000 7 8 0 1.122404 -1.216941 0.000000 8 8 0 -1.122404 -1.448573 -0.000000 9 1 0 -1.136886 -0.444764 -0.000000 10 1 0 0.147863 -2.989878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0561803 2.3060772 1.6701255 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,1,B4,2,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 O,6,B6,1,A5,2,D4,0 O,6,B7,7,A6,1,D5,0 H,8,B8,6,A7,7,D6,0 H,6,B9,7,A8,8,D7,0 Variables: B1=1.21875909 B2=1.31002777 B3=1.00391265 B4=1.09600829 B5=3.7954006 B6=1.21875909 B7=1.31002777 B8=1.00391265 B9=1.09600829 A1=126.3187011 A2=110.7296758 A3=121.7658321 A4=59.52592167 A5=59.52592167 A6=126.3187011 A7=110.7296758 A8=121.7658321 D1=0. D2=180. D3=0. D4=180. D5=0. D6=0. D7=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O4\ESSELMAN\04-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H4O4 form ic acid dimer C2h\\0,1\C,0.,0.,0.\O,0.,0.,1.218759089\O,1.0555352407,0 .,-0.775898271\H,1.8979485889,0.,-0.2298393405\H,-0.9318336912,0.,-0.5 769923332\C,3.271099001,0.,1.9248317012\O,3.271099001,0.,0.7060726122\ O,2.2155637603,0.,2.7007299722\H,1.3731504121,0.,2.1546710417\H,4.2029 326922,0.,2.5018240344\\Version=ES64L-G16RevC.01\State=1-AG\HF=-379.68 80239\RMSD=6.368e-09\RMSF=1.321e-05\Dipole=0.,0.,0.\Quadrupole=2.38642 33,0.1157994,-2.5022227,0.,5.1816395,0.\PG=C02H [SGH(C2H4O4)]\\@ The archive entry for this job was punched. IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 1 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 09:41:27 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/391167/Gau-173196.chk" ---------------------------- C2H4O4 formic acid dimer C2h ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.218759089 O,0,1.0555352407,0.,-0.775898271 H,0,1.8979485889,0.,-0.2298393405 H,0,-0.9318336912,0.,-0.5769923332 C,0,3.271099001,0.,1.9248317012 O,0,3.271099001,0.,0.7060726122 O,0,2.2155637603,0.,2.7007299722 H,0,1.3731504121,0.,2.1546710417 H,0,4.2029326922,0.,2.5018240344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2188 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.31 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.096 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.6618 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0039 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.6618 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.2188 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.31 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.096 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0039 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.3187 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7658 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 111.9155 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 124.2776 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 110.7297 calculate D2E/DX2 analytically ! ! A6 A(7,6,8) 126.3187 calculate D2E/DX2 analytically ! ! A7 A(7,6,10) 121.7658 calculate D2E/DX2 analytically ! ! A8 A(8,6,10) 111.9155 calculate D2E/DX2 analytically ! ! A9 A(4,7,6) 124.2776 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 110.7297 calculate D2E/DX2 analytically ! ! A11 L(3,4,7,2,-1) 178.6741 calculate D2E/DX2 analytically ! ! A12 L(2,9,8,4,-1) 178.6741 calculate D2E/DX2 analytically ! ! A13 L(3,4,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(2,9,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,3,7,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,6,7,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(10,6,7,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,6,8,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.000000 -0.000000 0.000000 2 8 0 0.000000 -0.000000 1.218759 3 8 0 1.055535 0.000000 -0.775898 4 1 0 1.897949 0.000000 -0.229839 5 1 0 -0.931834 -0.000000 -0.576992 6 6 0 3.271099 0.000000 1.924832 7 8 0 3.271099 0.000000 0.706073 8 8 0 2.215564 -0.000000 2.700730 9 1 0 1.373150 -0.000000 2.154671 10 1 0 4.202933 0.000000 2.501824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218759 0.000000 3 O 1.310028 2.256726 0.000000 4 H 1.911815 2.387603 1.003913 0.000000 5 H 1.096008 2.023126 1.997298 2.850997 0.000000 6 C 3.795401 3.346435 3.493231 2.555024 4.891193 7 O 3.346435 3.311032 2.665513 1.661768 4.394417 8 O 3.493231 2.665513 3.665053 2.947731 4.544180 9 H 2.555024 1.661768 2.947731 2.441578 3.574204 10 H 4.891193 4.394417 4.544180 3.574204 5.987064 6 7 8 9 10 6 C 0.000000 7 O 1.218759 0.000000 8 O 1.310028 2.256726 0.000000 9 H 1.911815 2.387603 1.003913 0.000000 10 H 1.096008 2.023126 1.997298 2.850997 0.000000 Stoichiometry C2H4O4 Framework group C2H[SGH(C2H4O4)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109376 1.894546 0.000000 2 8 0 -1.122404 1.216941 0.000000 3 8 0 1.122404 1.448573 0.000000 4 1 0 1.136886 0.444764 0.000000 5 1 0 -0.147863 2.989878 0.000000 6 6 0 0.109376 -1.894546 0.000000 7 8 0 1.122404 -1.216941 0.000000 8 8 0 -1.122404 -1.448573 0.000000 9 1 0 -1.136886 -0.444764 0.000000 10 1 0 0.147863 -2.989878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0561803 2.3060772 1.6701255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 26 symmetry adapted cartesian basis functions of AU symmetry. There are 73 symmetry adapted cartesian basis functions of BU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. There are 67 symmetry adapted basis functions of BU symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.1321350517 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 186 RedAO= T EigKep= 5.80D-04 NBF= 67 26 26 67 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 26 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391167/Gau-173196.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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=190582049. 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) = -379.688023946 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 186 NOA= 24 NOB= 24 NVA= 162 NVB= 162 **** Warning!!: The largest alpha MO coefficient is 0.10309944D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=190586774. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.16D-14 5.56D-09 XBig12= 4.31D+01 3.64D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.16D-14 5.56D-09 XBig12= 2.34D+01 9.94D-01. 18 vectors produced by pass 2 Test12= 2.16D-14 5.56D-09 XBig12= 6.78D-01 1.17D-01. 18 vectors produced by pass 3 Test12= 2.16D-14 5.56D-09 XBig12= 1.36D-02 2.25D-02. 18 vectors produced by pass 4 Test12= 2.16D-14 5.56D-09 XBig12= 1.65D-04 1.93D-03. 18 vectors produced by pass 5 Test12= 2.16D-14 5.56D-09 XBig12= 8.93D-07 1.34D-04. 8 vectors produced by pass 6 Test12= 2.16D-14 5.56D-09 XBig12= 3.10D-09 7.08D-06. 4 vectors produced by pass 7 Test12= 2.16D-14 5.56D-09 XBig12= 6.05D-12 3.49D-07. 1 vectors produced by pass 8 Test12= 2.16D-14 5.56D-09 XBig12= 1.27D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.49D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 42.62 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) Virtual (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (BG) (AU) (AG) (AU) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18644 -19.18643 -19.15049 -19.15049 -10.33244 Alpha occ. eigenvalues -- -10.33244 -1.14150 -1.13025 -1.05671 -1.04454 Alpha occ. eigenvalues -- -0.69759 -0.66951 -0.57210 -0.53996 -0.52408 Alpha occ. eigenvalues -- -0.50542 -0.47799 -0.46943 -0.44183 -0.40170 Alpha occ. eigenvalues -- -0.35863 -0.34787 -0.33065 -0.31555 Alpha virt. eigenvalues -- -0.03816 -0.02772 0.00971 0.01715 0.03251 Alpha virt. eigenvalues -- 0.03846 0.04479 0.06390 0.07530 0.08486 Alpha virt. eigenvalues -- 0.14049 0.14640 0.16832 0.17295 0.18133 Alpha virt. eigenvalues -- 0.18637 0.19235 0.19599 0.20755 0.22623 Alpha virt. eigenvalues -- 0.22950 0.24560 0.24782 0.26185 0.27499 Alpha virt. eigenvalues -- 0.27510 0.28246 0.31315 0.32247 0.34751 Alpha virt. eigenvalues -- 0.38012 0.41249 0.43203 0.44201 0.45461 Alpha virt. eigenvalues -- 0.48605 0.52705 0.53513 0.55718 0.57024 Alpha virt. eigenvalues -- 0.64119 0.64631 0.65075 0.65636 0.69185 Alpha virt. eigenvalues -- 0.70719 0.75751 0.78146 0.81820 0.83127 Alpha virt. eigenvalues -- 0.84322 0.88404 0.97198 0.99696 0.99715 Alpha virt. eigenvalues -- 1.02935 1.03869 1.05329 1.07575 1.09333 Alpha virt. eigenvalues -- 1.12950 1.18158 1.19083 1.19530 1.20780 Alpha virt. eigenvalues -- 1.25819 1.26194 1.27633 1.29186 1.32325 Alpha virt. eigenvalues -- 1.40237 1.42754 1.44131 1.47266 1.49456 Alpha virt. eigenvalues -- 1.51602 1.54667 1.58178 1.65012 1.65587 Alpha virt. eigenvalues -- 1.70410 1.75165 1.84284 1.85335 1.89829 Alpha virt. eigenvalues -- 1.94092 1.99968 2.00303 2.08568 2.10505 Alpha virt. eigenvalues -- 2.16303 2.19361 2.22580 2.24633 2.29293 Alpha virt. eigenvalues -- 2.29632 2.36958 2.46591 2.50913 2.57191 Alpha virt. eigenvalues -- 2.58537 2.66880 2.73430 2.74076 2.75517 Alpha virt. eigenvalues -- 2.76665 2.81175 2.84219 3.11641 3.13508 Alpha virt. eigenvalues -- 3.18905 3.19447 3.28335 3.28501 3.30182 Alpha virt. eigenvalues -- 3.33433 3.36661 3.41868 3.45537 3.46792 Alpha virt. eigenvalues -- 3.75717 3.76688 3.90500 3.92255 4.91433 Alpha virt. eigenvalues -- 4.93338 4.99516 4.99929 5.12058 5.14092 Alpha virt. eigenvalues -- 5.36787 5.39404 5.73790 5.79663 6.07280 Alpha virt. eigenvalues -- 6.09569 6.70803 6.72479 6.74915 6.82377 Alpha virt. eigenvalues -- 6.86980 6.92230 6.93488 6.93765 6.98727 Alpha virt. eigenvalues -- 7.00848 7.02037 7.03993 7.13401 7.17901 Alpha virt. eigenvalues -- 7.18979 7.19039 7.29667 7.30358 7.33251 Alpha virt. eigenvalues -- 7.41495 24.05193 24.05811 49.87025 49.88782 Alpha virt. eigenvalues -- 49.91882 49.95470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415299 0.421415 0.325168 -0.012097 0.439169 -0.000298 2 O 0.421415 8.168873 -0.042859 0.016022 -0.047657 0.007227 3 O 0.325168 -0.042859 8.000998 0.243523 -0.073884 0.000741 4 H -0.012097 0.016022 0.243523 0.263018 0.008099 -0.006950 5 H 0.439169 -0.047657 -0.073884 0.008099 0.556959 0.000909 6 C -0.000298 0.007227 0.000741 -0.006950 0.000909 4.415299 7 O 0.007227 -0.018444 -0.014253 0.044500 -0.001239 0.421415 8 O 0.000741 -0.014253 0.002077 -0.006127 -0.001037 0.325168 9 H -0.006950 0.044500 -0.006127 0.007827 0.001181 -0.012097 10 H 0.000909 -0.001239 -0.001037 0.001181 -0.000008 0.439169 7 8 9 10 1 C 0.007227 0.000741 -0.006950 0.000909 2 O -0.018444 -0.014253 0.044500 -0.001239 3 O -0.014253 0.002077 -0.006127 -0.001037 4 H 0.044500 -0.006127 0.007827 0.001181 5 H -0.001239 -0.001037 0.001181 -0.000008 6 C 0.421415 0.325168 -0.012097 0.439169 7 O 8.168873 -0.042859 0.016022 -0.047657 8 O -0.042859 8.000998 0.243523 -0.073884 9 H 0.016022 0.243523 0.263018 0.008099 10 H -0.047657 -0.073884 0.008099 0.556959 Mulliken charges: 1 1 C 0.409417 2 O -0.533585 3 O -0.434348 4 H 0.441005 5 H 0.117510 6 C 0.409417 7 O -0.533585 8 O -0.434348 9 H 0.441005 10 H 0.117510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.526927 2 O -0.533585 3 O 0.006658 6 C 0.526927 7 O -0.533585 8 O 0.006658 APT charges: 1 1 C 1.083322 2 O -0.850996 3 O -0.811868 4 H 0.570993 5 H 0.008548 6 C 1.083322 7 O -0.850996 8 O -0.811868 9 H 0.570993 10 H 0.008548 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.091871 2 O -0.850996 3 O -0.240875 6 C 1.091871 7 O -0.850996 8 O -0.240875 Electronic spatial extent (au): = 654.2032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1897 YY= -26.7962 ZZ= -34.2593 XY= -0.3779 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7746 YY= 7.6189 ZZ= 0.1558 XY= -0.3779 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.2190 YYYY= -446.6283 ZZZZ= -29.7691 XXXY= -0.3292 XXXZ= 0.0000 YYYX= -15.6166 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -154.3585 XXZZ= -41.2484 YYZZ= -97.4350 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.2764 N-N= 2.361321350517D+02 E-N=-1.366230247607D+03 KE= 3.784642411981D+02 Symmetry AG KE= 1.806864725070D+02 Symmetry BG KE= 8.298224005293D+00 Symmetry AU KE= 8.388219286920D+00 Symmetry BU KE= 1.810913253988D+02 Exact polarizability: 47.827 2.351 52.808 -0.000 0.000 27.211 Approx polarizability: 77.977 6.858 62.912 -0.000 -0.000 38.004 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 --- -0.0012 -0.0008 -0.0007 2.4378 4.4291 4.8579 Low frequencies --- 75.8473 174.5258 184.7853 Diagonal vibrational polarizability: 12.5187438 37.1364497 24.3086021 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 AU AG AU Frequencies -- 75.8473 174.5258 184.7853 Red. masses -- 13.9049 8.2826 1.9962 Frc consts -- 0.0471 0.1486 0.0402 IR Inten -- 2.3818 0.0000 9.4051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.05 0.13 -0.00 0.00 0.00 0.17 2 8 0.00 -0.00 0.49 0.22 -0.10 0.00 0.00 -0.00 -0.06 3 8 0.00 0.00 -0.44 0.16 0.38 0.00 0.00 0.00 -0.09 4 1 0.00 0.00 -0.08 0.20 0.41 0.00 0.00 0.00 -0.29 5 1 -0.00 0.00 -0.25 -0.17 0.13 -0.00 -0.00 0.00 0.61 6 6 -0.00 -0.00 -0.04 -0.05 -0.13 -0.00 -0.00 -0.00 0.17 7 8 -0.00 0.00 0.49 -0.22 0.10 0.00 -0.00 0.00 -0.06 8 8 -0.00 -0.00 -0.44 -0.16 -0.38 0.00 -0.00 -0.00 -0.09 9 1 -0.00 -0.00 -0.08 -0.20 -0.41 0.00 -0.00 -0.00 -0.29 10 1 0.00 -0.00 -0.25 0.17 -0.13 -0.00 0.00 -0.00 0.61 4 5 6 AG BG BU Frequencies -- 207.2588 260.4986 277.2947 Red. masses -- 10.1870 2.4659 6.5190 Frc consts -- 0.2578 0.0986 0.2953 IR Inten -- 0.0000 0.0000 75.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.31 -0.00 -0.00 -0.00 0.15 -0.11 -0.02 -0.00 2 8 -0.13 0.44 -0.00 0.00 -0.00 -0.14 0.08 -0.29 0.00 3 8 -0.09 0.14 -0.00 0.00 0.00 -0.11 0.01 0.29 0.00 4 1 -0.13 0.18 0.00 0.00 0.00 -0.19 0.24 0.31 0.00 5 1 0.13 0.32 0.00 -0.00 -0.00 0.64 -0.40 -0.04 -0.00 6 6 0.06 -0.31 -0.00 -0.00 0.00 -0.15 -0.11 -0.02 0.00 7 8 0.13 -0.44 0.00 0.00 -0.00 0.14 0.08 -0.29 -0.00 8 8 0.09 -0.14 0.00 0.00 0.00 0.11 0.01 0.29 -0.00 9 1 0.13 -0.18 0.00 0.00 0.00 0.19 0.24 0.31 -0.00 10 1 -0.13 -0.32 -0.00 -0.00 -0.00 -0.64 -0.40 -0.04 0.00 7 8 9 AG BU BG Frequencies -- 688.7543 724.1230 987.2939 Red. masses -- 4.7884 5.8596 1.1734 Frc consts -- 1.3383 1.8103 0.6739 IR Inten -- 0.0000 37.9811 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 -0.00 0.00 -0.00 0.06 2 8 0.21 -0.07 0.00 0.25 -0.08 0.00 -0.00 0.00 -0.01 3 8 -0.20 -0.09 -0.00 -0.22 -0.09 0.00 0.00 0.00 -0.05 4 1 -0.56 -0.11 0.00 -0.51 -0.11 0.00 0.00 0.00 0.69 5 1 -0.05 0.20 -0.00 -0.05 0.22 0.00 0.00 -0.00 -0.14 6 6 -0.00 -0.20 0.00 0.00 0.22 -0.00 -0.00 0.00 -0.06 7 8 -0.21 0.07 -0.00 0.25 -0.08 0.00 -0.00 -0.00 0.01 8 8 0.20 0.09 0.00 -0.22 -0.09 0.00 -0.00 -0.00 0.05 9 1 0.56 0.11 -0.00 -0.51 -0.11 0.00 -0.00 -0.00 -0.69 10 1 0.05 -0.20 0.00 -0.05 0.22 -0.00 0.00 0.00 0.14 10 11 12 AU BG AU Frequencies -- 1007.9416 1076.4120 1101.5979 Red. masses -- 1.4670 1.4407 1.2054 Frc consts -- 0.8781 0.9835 0.8618 IR Inten -- 143.5407 0.0000 88.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.11 0.00 -0.00 -0.13 0.00 -0.00 -0.09 2 8 0.00 -0.00 -0.05 -0.00 -0.00 0.04 -0.00 -0.00 0.01 3 8 -0.00 0.00 -0.06 0.00 -0.00 0.01 -0.00 0.00 -0.00 4 1 0.00 -0.00 0.63 -0.00 -0.00 0.30 0.00 0.00 0.46 5 1 0.00 0.00 -0.29 -0.00 -0.00 0.62 -0.00 0.00 0.53 6 6 -0.00 -0.00 0.11 0.00 -0.00 0.13 0.00 -0.00 -0.09 7 8 0.00 -0.00 -0.05 0.00 0.00 -0.04 -0.00 0.00 0.01 8 8 -0.00 0.00 -0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.00 9 1 0.00 0.00 0.63 0.00 0.00 -0.30 0.00 0.00 0.46 10 1 -0.00 0.00 -0.29 0.00 0.00 -0.62 -0.00 -0.00 0.53 13 14 15 AG BU BU Frequencies -- 1255.1722 1259.7244 1401.5542 Red. masses -- 4.0226 3.4072 1.3539 Frc consts -- 3.7340 3.1856 1.5670 IR Inten -- 0.0000 349.6909 44.8637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.17 0.00 -0.11 0.17 -0.00 -0.06 0.08 -0.00 2 8 -0.06 -0.06 -0.00 -0.06 -0.05 0.00 -0.03 -0.05 0.00 3 8 0.22 -0.10 -0.00 0.20 -0.08 -0.00 0.02 -0.02 -0.00 4 1 -0.39 -0.10 0.00 -0.41 -0.11 0.00 0.29 -0.00 -0.00 5 1 -0.45 0.16 -0.00 -0.45 0.16 0.00 0.62 0.12 0.00 6 6 0.15 -0.17 -0.00 -0.11 0.17 0.00 -0.06 0.08 -0.00 7 8 0.06 0.06 0.00 -0.06 -0.05 -0.00 -0.03 -0.05 0.00 8 8 -0.22 0.10 0.00 0.20 -0.08 -0.00 0.02 -0.02 -0.00 9 1 0.39 0.10 -0.00 -0.41 -0.11 0.00 0.29 -0.00 0.00 10 1 0.45 -0.16 0.00 -0.45 0.16 0.00 0.62 0.12 0.00 16 17 18 AG BU AG Frequencies -- 1402.8077 1454.1354 1485.5454 Red. masses -- 1.2458 1.2153 1.3753 Frc consts -- 1.4444 1.5141 1.7883 IR Inten -- 0.0000 0.3214 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 -0.05 0.03 -0.00 -0.08 0.03 -0.00 2 8 -0.02 -0.05 -0.00 0.03 0.03 0.00 0.06 0.02 0.00 3 8 0.01 -0.01 -0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.00 4 1 0.12 0.03 0.00 0.61 -0.02 -0.00 0.67 0.01 -0.00 5 1 0.68 0.09 -0.00 -0.35 0.02 0.00 -0.19 0.03 0.00 6 6 0.06 -0.05 -0.00 -0.05 0.03 0.00 0.08 -0.03 0.00 7 8 0.02 0.05 0.00 0.03 0.03 0.00 -0.06 -0.02 -0.00 8 8 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.01 0.05 -0.00 9 1 -0.12 -0.03 -0.00 0.61 -0.02 -0.00 -0.67 -0.01 -0.00 10 1 -0.68 -0.09 -0.00 -0.35 0.02 -0.00 0.19 -0.03 -0.00 19 20 21 AG BU AG Frequencies -- 1690.2107 1764.5407 3049.6762 Red. masses -- 4.8975 7.3129 1.0832 Frc consts -- 8.2435 13.4155 5.9358 IR Inten -- 0.0000 846.1675 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.19 0.00 0.39 0.19 0.00 0.02 0.02 -0.00 2 8 -0.17 -0.12 -0.00 -0.22 -0.15 -0.00 -0.01 -0.01 0.00 3 8 -0.05 -0.01 0.00 -0.07 -0.01 -0.00 -0.00 -0.04 -0.00 4 1 0.49 -0.13 -0.00 0.32 0.03 -0.00 -0.03 0.66 0.00 5 1 -0.21 0.20 -0.00 -0.32 0.18 -0.00 -0.01 -0.24 0.00 6 6 -0.28 -0.19 -0.00 0.39 0.19 -0.00 -0.02 -0.02 0.00 7 8 0.17 0.12 0.00 -0.22 -0.15 0.00 0.01 0.01 -0.00 8 8 0.05 0.01 0.00 -0.07 -0.01 0.00 0.00 0.04 0.00 9 1 -0.49 0.13 -0.00 0.32 0.03 0.00 0.03 -0.66 -0.00 10 1 0.21 -0.20 -0.00 -0.32 0.18 -0.00 0.01 0.24 0.00 22 23 24 BU AG BU Frequencies -- 3058.6494 3069.7097 3171.8430 Red. masses -- 1.0894 1.0881 1.0699 Frc consts -- 6.0047 6.0413 6.3420 IR Inten -- 496.1589 0.0000 2275.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.01 -0.06 0.00 -0.00 -0.01 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 8 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 -0.04 0.00 4 1 0.01 -0.17 -0.00 -0.02 0.24 -0.00 -0.04 0.68 -0.00 5 1 -0.03 0.68 -0.00 -0.04 0.66 -0.00 -0.01 0.17 0.00 6 6 0.00 -0.06 -0.00 -0.01 0.06 -0.00 -0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.04 -0.00 9 1 0.01 -0.17 0.00 0.02 -0.24 0.00 -0.04 0.68 -0.00 10 1 -0.03 0.68 -0.00 0.04 -0.66 -0.00 -0.01 0.17 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 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 92.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 297.999914 782.602235 1080.602149 X 0.025592 0.999672 0.000000 Y 0.999672 -0.025592 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.29065 0.11067 0.08015 Rotational constants (GHZ): 6.05618 2.30608 1.67013 Zero-point vibrational energy 184403.8 (Joules/Mol) 44.07356 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.13 251.10 265.86 298.20 374.80 (Kelvin) 398.97 990.96 1041.85 1420.50 1450.20 1548.72 1584.95 1805.91 1812.46 2016.52 2018.33 2092.18 2137.37 2431.84 2538.78 4387.80 4400.71 4416.63 4563.57 Zero-point correction= 0.070236 (Hartree/Particle) Thermal correction to Energy= 0.076911 Thermal correction to Enthalpy= 0.077855 Thermal correction to Gibbs Free Energy= 0.039793 Sum of electronic and zero-point Energies= -379.617788 Sum of electronic and thermal Energies= -379.611113 Sum of electronic and thermal Enthalpies= -379.610169 Sum of electronic and thermal Free Energies= -379.648231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.262 20.710 80.109 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.470 Rotational 0.889 2.981 25.647 Vibrational 46.485 14.748 14.992 Vibration 1 0.599 1.965 3.996 Vibration 2 0.627 1.874 2.386 Vibration 3 0.631 1.861 2.280 Vibration 4 0.641 1.830 2.068 Vibration 5 0.669 1.745 1.658 Vibration 6 0.678 1.715 1.550 Q Log10(Q) Ln(Q) Total Bot 0.497240D-18 -18.303434 -42.145215 Total V=0 0.100626D+15 14.002710 32.242431 Vib (Bot) 0.159524D-30 -30.797175 -70.913115 Vib (Bot) 1 0.271694D+01 0.434079 0.999505 Vib (Bot) 2 0.115298D+01 0.061821 0.142349 Vib (Bot) 3 0.108512D+01 0.035479 0.081694 Vib (Bot) 4 0.959346D+00 -0.018025 -0.041503 Vib (Bot) 5 0.745431D+00 -0.127592 -0.293792 Vib (Bot) 6 0.694333D+00 -0.158432 -0.364803 Vib (V=0) 0.322827D+02 1.508969 3.474530 Vib (V=0) 1 0.326256D+01 0.513559 1.182512 Vib (V=0) 2 0.175673D+01 0.244704 0.563452 Vib (V=0) 3 0.169478D+01 0.229113 0.527552 Vib (V=0) 4 0.158182D+01 0.199158 0.458579 Vib (V=0) 5 0.139759D+01 0.145380 0.334749 Vib (V=0) 6 0.135563D+01 0.132140 0.304264 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346907D+08 7.540213 17.361983 Rotational 0.898519D+05 4.953527 11.405918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003289 -0.000000000 0.000026628 2 8 -0.000000616 0.000000000 -0.000027976 3 8 -0.000019894 -0.000000000 -0.000015725 4 1 0.000016520 0.000000000 0.000013387 5 1 0.000001801 0.000000000 -0.000001068 6 6 -0.000003289 0.000000000 -0.000026628 7 8 0.000000616 -0.000000000 0.000027976 8 8 0.000019894 0.000000000 0.000015725 9 1 -0.000016520 -0.000000000 -0.000013387 10 1 -0.000001801 -0.000000000 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027976 RMS 0.000013172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026228 RMS 0.000008415 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. ITU= 0 Eigenvalues --- 0.00219 0.00541 0.01095 0.01353 0.02182 Eigenvalues --- 0.02205 0.02452 0.03496 0.05726 0.06741 Eigenvalues --- 0.07846 0.10007 0.13922 0.14269 0.21419 Eigenvalues --- 0.25575 0.33021 0.33445 0.37105 0.39448 Eigenvalues --- 0.46227 0.47491 0.75755 0.81122 Angle between quadratic step and forces= 41.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.81D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30312 -0.00003 0.00000 -0.00003 -0.00003 2.30309 R2 2.47559 -0.00000 0.00000 0.00000 0.00000 2.47560 R3 2.07116 -0.00000 0.00000 0.00000 0.00000 2.07116 R4 3.14029 0.00000 0.00000 -0.00002 -0.00002 3.14027 R5 1.89712 0.00002 0.00000 0.00006 0.00006 1.89718 R6 3.14029 0.00000 0.00000 -0.00002 -0.00002 3.14027 R7 2.30312 -0.00003 0.00000 -0.00003 -0.00003 2.30309 R8 2.47559 -0.00000 0.00000 0.00000 0.00000 2.47560 R9 2.07116 -0.00000 0.00000 0.00000 0.00000 2.07116 R10 1.89712 0.00002 0.00000 0.00006 0.00006 1.89718 A1 2.20468 0.00000 0.00000 0.00001 0.00001 2.20468 A2 2.12521 -0.00000 0.00000 0.00000 0.00000 2.12522 A3 1.95329 -0.00000 0.00000 -0.00001 -0.00001 1.95328 A4 2.16905 0.00000 0.00000 0.00004 0.00004 2.16910 A5 1.93260 -0.00000 0.00000 -0.00004 -0.00004 1.93256 A6 2.20468 0.00000 0.00000 0.00001 0.00001 2.20468 A7 2.12521 -0.00000 0.00000 0.00000 0.00000 2.12522 A8 1.95329 -0.00000 0.00000 -0.00001 -0.00001 1.95328 A9 2.16905 0.00000 0.00000 0.00004 0.00004 2.16910 A10 1.93260 -0.00000 0.00000 -0.00004 -0.00004 1.93256 A11 3.11845 0.00000 0.00000 -0.00001 -0.00001 3.11844 A12 3.11845 0.00000 0.00000 -0.00001 -0.00001 3.11844 A13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.405490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2188 -DE/DX = 0.0 ! ! R2 R(1,3) 1.31 -DE/DX = 0.0 ! ! R3 R(1,5) 1.096 -DE/DX = 0.0 ! ! R4 R(2,9) 1.6618 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0039 -DE/DX = 0.0 ! ! R6 R(4,7) 1.6618 -DE/DX = 0.0 ! ! R7 R(6,7) 1.2188 -DE/DX = 0.0 ! ! R8 R(6,8) 1.31 -DE/DX = 0.0 ! ! R9 R(6,10) 1.096 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0039 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.3187 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7658 -DE/DX = 0.0 ! ! A3 A(3,1,5) 111.9155 -DE/DX = 0.0 ! ! A4 A(1,2,9) 124.2776 -DE/DX = 0.0 ! ! A5 A(1,3,4) 110.7297 -DE/DX = 0.0 ! ! A6 A(7,6,8) 126.3187 -DE/DX = 0.0 ! ! A7 A(7,6,10) 121.7658 -DE/DX = 0.0 ! ! A8 A(8,6,10) 111.9155 -DE/DX = 0.0 ! ! A9 A(4,7,6) 124.2776 -DE/DX = 0.0 ! ! A10 A(6,8,9) 110.7297 -DE/DX = 0.0 ! ! A11 L(3,4,7,2,-1) 178.6741 -DE/DX = 0.0 ! ! A12 L(2,9,8,4,-1) 178.6741 -DE/DX = 0.0 ! ! A13 L(3,4,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(2,9,8,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,3,7,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,6,7,4) 0.0 -DE/DX = 0.0 ! ! D8 D(10,6,7,4) 180.0 -DE/DX = 0.0 ! ! D9 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(10,6,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.426151D+02 0.631491D+01 0.702629D+01 aniso 0.238561D+02 0.353512D+01 0.393335D+01 xx 0.490951D+02 0.727514D+01 0.809468D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.272106D+02 0.403219D+01 0.448642D+01 zx 0.319929D+01 0.474086D+00 0.527492D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.515398D+02 0.763741D+01 0.849776D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C2H4O4\ESSELMAN\04-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O4 formic acid dimer C2h\\0,1\C,0.,0.,0.\O,0.,0.,1.21 8759089\O,1.0555352407,0.,-0.775898271\H,1.8979485889,0.,-0.2298393405 \H,-0.9318336912,0.,-0.5769923332\C,3.271099001,0.,1.9248317012\O,3.27 1099001,0.,0.7060726122\O,2.2155637603,0.,2.7007299722\H,1.3731504121, 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,0.00001339,0.00000180,0.,-0.00000107\\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 4 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 09:41:44 2026.