Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/622932/Gau-30022.inp" -scrdir="/scratch/webmo-13362/622932/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30023. 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). 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 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 2-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --------------------- C4H8 cis 2-butene C2v --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50333 B2 1.33835 B3 1.50333 B4 1.09871 B5 1.09871 B6 1.09351 B7 1.09079 B8 1.09079 B9 1.09871 B10 1.09351 B11 1.09871 A1 127.95816 A2 127.95816 A3 110.83099 A4 110.83099 A5 112.95396 A6 114.75617 A7 114.75617 A8 110.83099 A9 112.95396 A10 110.83099 D1 0. D2 120.9866 D3 -120.9866 D4 0. D5 -59.0134 D6 -180. D7 -120.9866 D8 0. D9 120.9866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 estimate D2E/DX2 ! ! R2 R(1,10) 1.0987 estimate D2E/DX2 ! ! R3 R(1,11) 1.0935 estimate D2E/DX2 ! ! R4 R(1,12) 1.0987 estimate D2E/DX2 ! ! R5 R(2,3) 1.3384 estimate D2E/DX2 ! ! R6 R(2,9) 1.0908 estimate D2E/DX2 ! ! R7 R(3,4) 1.5033 estimate D2E/DX2 ! ! R8 R(3,8) 1.0908 estimate D2E/DX2 ! ! R9 R(4,5) 1.0987 estimate D2E/DX2 ! ! R10 R(4,6) 1.0987 estimate D2E/DX2 ! ! R11 R(4,7) 1.0935 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.831 estimate D2E/DX2 ! ! A2 A(2,1,11) 112.954 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.831 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.7219 estimate D2E/DX2 ! ! A5 A(10,1,12) 106.4992 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.7219 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.9582 estimate D2E/DX2 ! ! A8 A(1,2,9) 114.7562 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.2857 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.9582 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.2857 estimate D2E/DX2 ! ! A12 A(4,3,8) 114.7562 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.831 estimate D2E/DX2 ! ! A14 A(3,4,6) 110.831 estimate D2E/DX2 ! ! A15 A(3,4,7) 112.954 estimate D2E/DX2 ! ! A16 A(5,4,6) 106.4992 estimate D2E/DX2 ! ! A17 A(5,4,7) 107.7219 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.7219 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -120.9866 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 59.0134 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 120.9866 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -59.0134 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 120.9866 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -120.9866 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -59.0134 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 59.0134 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 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= 55 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 6 0 0.000000 0.000000 1.503325 3 6 0 1.055237 0.000000 2.326527 4 6 0 2.513374 0.000000 1.960709 5 1 0 3.020994 0.880341 2.378424 6 1 0 3.020994 -0.880341 2.378424 7 1 0 2.681991 0.000000 0.880276 8 1 0 0.853230 0.000000 3.398444 9 1 0 -0.990540 0.000000 1.960100 10 1 0 -0.528682 0.880341 -0.390715 11 1 0 1.006925 0.000000 -0.426460 12 1 0 -0.528682 -0.880341 -0.390715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503325 0.000000 3 C 2.554653 1.338352 0.000000 4 C 3.187700 2.554653 1.503325 0.000000 5 H 3.944402 3.266068 2.154505 1.098710 0.000000 6 H 3.944402 3.266068 2.154505 1.098710 1.760682 7 H 2.822758 2.753410 2.176688 1.093511 1.770415 8 H 3.503915 2.078335 1.090786 2.196170 2.552380 9 H 2.196170 1.090786 2.078335 3.503915 4.128245 10 H 1.098710 2.154505 3.266068 3.944402 4.502036 11 H 1.093511 2.176688 2.753410 2.822758 3.563544 12 H 1.098710 2.154505 3.266068 3.944402 4.834080 6 7 8 9 10 6 H 0.000000 7 H 1.770415 0.000000 8 H 2.552380 3.112159 0.000000 9 H 4.128245 3.827990 2.338444 0.000000 10 H 4.834080 3.563544 4.128245 2.552380 0.000000 11 H 3.563544 2.124478 3.827990 3.112159 1.770415 12 H 4.502036 3.563544 4.128245 2.552380 1.760682 11 12 11 H 0.000000 12 H 1.770415 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.593850 -0.521578 2 6 0 0.000000 0.669176 0.663734 3 6 0 -0.000000 -0.669176 0.663734 4 6 0 -0.000000 -1.593850 -0.521578 5 1 0 0.880341 -2.251018 -0.504457 6 1 0 -0.880341 -2.251018 -0.504457 7 1 0 0.000000 -1.062239 -1.477170 8 1 0 0.000000 -1.169222 1.633150 9 1 0 0.000000 1.169222 1.633150 10 1 0 0.880341 2.251018 -0.504457 11 1 0 0.000000 1.062239 -1.477170 12 1 0 -0.880341 2.251018 -0.504457 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3154869 5.0388344 4.0422654 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1711198315 Hartrees. NAtoms= 12 NActive= 12 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= 76 RedAO= T EigKep= 3.35D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=15111709. 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) = -157.224774136 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17843 -10.17761 -10.17701 -10.17700 -0.78839 Alpha occ. eigenvalues -- -0.71736 -0.64951 -0.52078 -0.47158 -0.41158 Alpha occ. eigenvalues -- -0.40731 -0.39678 -0.38058 -0.35762 -0.32706 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03686 0.10285 0.12004 0.14308 0.16857 Alpha virt. eigenvalues -- 0.17602 0.18992 0.19043 0.22341 0.22592 Alpha virt. eigenvalues -- 0.31677 0.46218 0.49389 0.51372 0.52180 Alpha virt. eigenvalues -- 0.59972 0.62134 0.62874 0.65363 0.68094 Alpha virt. eigenvalues -- 0.68871 0.74726 0.78593 0.80663 0.86341 Alpha virt. eigenvalues -- 0.89546 0.89630 0.90137 0.92473 0.93095 Alpha virt. eigenvalues -- 0.96046 1.00097 1.13955 1.23448 1.26708 Alpha virt. eigenvalues -- 1.36848 1.49254 1.53874 1.56707 1.75229 Alpha virt. eigenvalues -- 1.79437 1.86176 1.95880 2.01066 2.04906 Alpha virt. eigenvalues -- 2.06169 2.10130 2.27538 2.28660 2.32387 Alpha virt. eigenvalues -- 2.41219 2.49842 2.50994 2.52082 2.81396 Alpha virt. eigenvalues -- 2.99456 4.09582 4.21173 4.30053 4.49045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110015 0.379322 -0.037320 -0.019713 0.000435 0.000435 2 C 0.379322 4.800154 0.721664 -0.037320 -0.000156 -0.000156 3 C -0.037320 0.721664 4.800154 0.379322 -0.031026 -0.031026 4 C -0.019713 -0.037320 0.379322 5.110015 0.368781 0.368781 5 H 0.000435 -0.000156 -0.031026 0.368781 0.574283 -0.035991 6 H 0.000435 -0.000156 -0.031026 0.368781 -0.035991 0.574283 7 H 0.003454 -0.006448 -0.031918 0.369992 -0.029041 -0.029041 8 H 0.006746 -0.034674 0.362357 -0.063368 -0.001028 -0.001028 9 H -0.063368 0.362357 -0.034674 0.006746 -0.000170 -0.000170 10 H 0.368781 -0.031026 -0.000156 0.000435 0.000044 -0.000023 11 H 0.369992 -0.031918 -0.006448 0.003454 -0.000191 -0.000191 12 H 0.368781 -0.031026 -0.000156 0.000435 -0.000023 0.000044 7 8 9 10 11 12 1 C 0.003454 0.006746 -0.063368 0.368781 0.369992 0.368781 2 C -0.006448 -0.034674 0.362357 -0.031026 -0.031918 -0.031026 3 C -0.031918 0.362357 -0.034674 -0.000156 -0.006448 -0.000156 4 C 0.369992 -0.063368 0.006746 0.000435 0.003454 0.000435 5 H -0.029041 -0.001028 -0.000170 0.000044 -0.000191 -0.000023 6 H -0.029041 -0.001028 -0.000170 -0.000023 -0.000191 0.000044 7 H 0.560273 0.004867 -0.000018 -0.000191 0.006415 -0.000191 8 H 0.004867 0.620105 -0.011944 -0.000170 -0.000018 -0.000170 9 H -0.000018 -0.011944 0.620105 -0.001028 0.004867 -0.001028 10 H -0.000191 -0.000170 -0.001028 0.574283 -0.029041 -0.035991 11 H 0.006415 -0.000018 0.004867 -0.029041 0.560273 -0.029041 12 H -0.000191 -0.000170 -0.001028 -0.035991 -0.029041 0.574283 Mulliken charges: 1 1 C -0.487561 2 C -0.090775 3 C -0.090775 4 C -0.487561 5 H 0.154081 6 H 0.154081 7 H 0.151846 8 H 0.118326 9 H 0.118326 10 H 0.154081 11 H 0.151846 12 H 0.154081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027552 2 C 0.027552 3 C 0.027552 4 C -0.027552 Electronic spatial extent (au): = 356.2273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.1785 Tot= 0.1785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5709 YY= -24.8162 ZZ= -25.7582 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5225 YY= 1.2322 ZZ= 0.2902 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1139 XYY= 0.0000 XXY= -0.0000 XXZ= -1.1319 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.1476 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8152 YYYY= -323.1499 ZZZZ= -114.8665 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -57.0704 XXZZ= -28.8099 YYZZ= -75.1721 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.171711198315D+02 E-N=-5.972866759888D+02 KE= 1.555945107053D+02 Symmetry A1 KE= 7.597579611033D+01 Symmetry A2 KE= 1.933648539787D+00 Symmetry B1 KE= 4.098983821858D+00 Symmetry B2 KE= 7.358608223331D+01 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 0.000010473 0.000000000 -0.000031407 2 6 -0.000016363 0.000000000 0.000017191 3 6 -0.000012692 0.000000000 0.000020055 4 6 0.000027914 0.000000000 -0.000017801 5 1 -0.000000408 -0.000085300 -0.000009438 6 1 -0.000000408 0.000085300 -0.000009438 7 1 -0.000009472 0.000000000 0.000027785 8 1 -0.000007142 -0.000000000 -0.000012885 9 1 0.000014235 -0.000000000 0.000003792 10 1 0.000009254 -0.000085300 -0.000001901 11 1 -0.000024645 0.000000000 0.000015949 12 1 0.000009254 0.000085300 -0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085300 RMS 0.000031153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072124 RMS 0.000028703 Search for a local minimum. Step number 1 out of a maximum of 55 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 --- 0.00722 0.00722 0.01618 0.01618 0.02904 Eigenvalues --- 0.06934 0.06934 0.07266 0.07266 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.32031 Eigenvalues --- 0.32031 0.33825 0.33825 0.33825 0.33825 Eigenvalues --- 0.34410 0.34410 0.34722 0.34722 0.57576 RFO step: Lambda=-1.71185428D-07 EMin= 7.21962126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018836 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84087 0.00002 0.00000 0.00006 0.00006 2.84093 R2 2.07626 -0.00007 0.00000 -0.00021 -0.00021 2.07605 R3 2.06644 -0.00003 0.00000 -0.00008 -0.00008 2.06635 R4 2.07626 -0.00007 0.00000 -0.00021 -0.00021 2.07605 R5 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52911 R6 2.06129 -0.00001 0.00000 -0.00003 -0.00003 2.06125 R7 2.84087 0.00002 0.00000 0.00006 0.00006 2.84093 R8 2.06129 -0.00001 0.00000 -0.00003 -0.00003 2.06125 R9 2.07626 -0.00007 0.00000 -0.00021 -0.00021 2.07605 R10 2.07626 -0.00007 0.00000 -0.00021 -0.00021 2.07605 R11 2.06644 -0.00003 0.00000 -0.00008 -0.00008 2.06635 A1 1.93437 0.00003 0.00000 0.00017 0.00017 1.93454 A2 1.97142 -0.00001 0.00000 -0.00001 -0.00001 1.97141 A3 1.93437 0.00003 0.00000 0.00017 0.00017 1.93454 A4 1.88010 -0.00000 0.00000 0.00005 0.00005 1.88015 A5 1.85876 -0.00005 0.00000 -0.00047 -0.00047 1.85829 A6 1.88010 -0.00000 0.00000 0.00005 0.00005 1.88015 A7 2.23329 -0.00002 0.00000 -0.00009 -0.00009 2.23320 A8 2.00287 0.00002 0.00000 0.00011 0.00011 2.00298 A9 2.04702 0.00000 0.00000 -0.00001 -0.00001 2.04701 A10 2.23329 -0.00002 0.00000 -0.00009 -0.00009 2.23320 A11 2.04702 0.00000 0.00000 -0.00001 -0.00001 2.04701 A12 2.00287 0.00002 0.00000 0.00011 0.00011 2.00298 A13 1.93437 0.00003 0.00000 0.00017 0.00017 1.93454 A14 1.93437 0.00003 0.00000 0.00017 0.00017 1.93454 A15 1.97142 -0.00001 0.00000 -0.00001 -0.00001 1.97141 A16 1.85876 -0.00005 0.00000 -0.00047 -0.00047 1.85829 A17 1.88010 -0.00000 0.00000 0.00005 0.00005 1.88015 A18 1.88010 -0.00000 0.00000 0.00005 0.00005 1.88015 D1 -2.11161 -0.00001 0.00000 -0.00018 -0.00018 -2.11180 D2 1.02998 -0.00001 0.00000 -0.00018 -0.00018 1.02979 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 2.11161 0.00001 0.00000 0.00018 0.00018 2.11180 D6 -1.02998 0.00001 0.00000 0.00018 0.00018 -1.02979 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11161 0.00001 0.00000 0.00018 0.00018 2.11180 D12 -2.11161 -0.00001 0.00000 -0.00018 -0.00018 -2.11180 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 -1.02998 0.00001 0.00000 0.00018 0.00018 -1.02979 D15 1.02998 -0.00001 0.00000 -0.00018 -0.00018 1.02979 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-8.559384D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0987 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0987 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5033 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0908 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0987 -DE/DX = -0.0001 ! ! R10 R(4,6) 1.0987 -DE/DX = -0.0001 ! ! R11 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.831 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.954 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.831 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.7219 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.4992 -DE/DX = -0.0001 ! ! A6 A(11,1,12) 107.7219 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9582 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.7562 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.2857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9582 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.2857 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.7562 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.831 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.831 -DE/DX = 0.0 ! ! A15 A(3,4,7) 112.954 -DE/DX = 0.0 ! ! A16 A(5,4,6) 106.4992 -DE/DX = -0.0001 ! ! A17 A(5,4,7) 107.7219 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7219 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -120.9866 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 59.0134 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 120.9866 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -59.0134 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 120.9866 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -120.9866 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -59.0134 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 59.0134 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 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 6 0 0.000000 0.000000 1.503325 3 6 0 1.055237 0.000000 2.326527 4 6 0 2.513374 0.000000 1.960709 5 1 0 3.020994 0.880341 2.378424 6 1 0 3.020994 -0.880341 2.378424 7 1 0 2.681991 -0.000000 0.880276 8 1 0 0.853230 0.000000 3.398444 9 1 0 -0.990540 0.000000 1.960100 10 1 0 -0.528682 0.880341 -0.390715 11 1 0 1.006925 -0.000000 -0.426460 12 1 0 -0.528682 -0.880341 -0.390715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503325 0.000000 3 C 2.554653 1.338352 0.000000 4 C 3.187700 2.554653 1.503325 0.000000 5 H 3.944402 3.266068 2.154505 1.098710 0.000000 6 H 3.944402 3.266068 2.154505 1.098710 1.760682 7 H 2.822758 2.753410 2.176688 1.093511 1.770415 8 H 3.503915 2.078335 1.090786 2.196170 2.552380 9 H 2.196170 1.090786 2.078335 3.503915 4.128245 10 H 1.098710 2.154505 3.266068 3.944402 4.502036 11 H 1.093511 2.176688 2.753410 2.822758 3.563544 12 H 1.098710 2.154505 3.266068 3.944402 4.834080 6 7 8 9 10 6 H 0.000000 7 H 1.770415 0.000000 8 H 2.552380 3.112159 0.000000 9 H 4.128245 3.827990 2.338444 0.000000 10 H 4.834080 3.563544 4.128245 2.552380 0.000000 11 H 3.563544 2.124478 3.827990 3.112159 1.770415 12 H 4.502036 3.563544 4.128245 2.552380 1.760682 11 12 11 H 0.000000 12 H 1.770415 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.593850 -0.521578 2 6 0 0.000000 0.669176 0.663734 3 6 0 -0.000000 -0.669176 0.663734 4 6 0 -0.000000 -1.593850 -0.521578 5 1 0 0.880341 -2.251018 -0.504457 6 1 0 -0.880341 -2.251018 -0.504457 7 1 0 -0.000000 -1.062239 -1.477170 8 1 0 0.000000 -1.169222 1.633150 9 1 0 0.000000 1.169222 1.633150 10 1 0 0.880341 2.251018 -0.504457 11 1 0 0.000000 1.062239 -1.477170 12 1 0 -0.880341 2.251018 -0.504457 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3154869 5.0388344 4.0422654 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 C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50332515 B2=1.338352 B3=1.50332515 B4=1.09870989 B5=1.09870989 B6=1.09351102 B7=1.09078571 B8=1.09078571 B9=1.09870989 B10=1.09351102 B11=1.09870989 A1=127.9581571 A2=127.9581571 A3=110.8309867 A4=110.8309867 A5=112.9539612 A6=114.7561692 A7=114.7561692 A8=110.8309867 A9=112.9539612 A10=110.8309867 D1=0. D2=120.9865986 D3=-120.9865986 D4=0. D5=-59.0134014 D6=180. D7=-120.9865986 D8=0. D9=120.9865986 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H8\BESSELMAN\02-Jul-2021\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8 cis 2-butene C2v\ \0,1\C,0.,0.,0.\C,0.,0.0000000001,1.503325153\C,1.0552372304,0.0000000 001,2.3265265035\C,2.5133744469,0.,1.9607090987\H,3.0209939205,0.88034 11167,2.3784235966\H,3.0209939204,-0.8803411167,2.3784235968\H,2.68199 14627,-0.0000000001,0.8802764706\H,0.8532295102,0.0000000002,3.3984436 383\H,-0.9905404192,0.0000000001,1.9600998686\H,-0.5286820966,0.880341 1167,-0.3907149505\H,1.0069252035,-0.0000000001,-0.4264598413\H,-0.528 6820967,-0.8803411168,-0.3907149504\\Version=ES64L-G16RevC.01\State=1- A1\HF=-157.2247741\RMSD=5.033e-09\RMSF=3.115e-05\Dipole=0.0432078,0.,- 0.0553868\Quadrupole=0.6511623,-1.1319087,0.4807464,0.,0.3396364,0.\PG =C02V [SGV(C4H4),X(H4)]\\@ The archive entry for this job was punched. A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 2 18:59:51 2021. 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=-4,25=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-13362/622932/Gau-30023.chk" --------------------- C4H8 cis 2-butene C2v --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.0000000001,1.503325153 C,0,1.0552372304,0.0000000001,2.3265265035 C,0,2.5133744469,0.,1.9607090987 H,0,3.0209939205,0.8803411167,2.3784235966 H,0,3.0209939204,-0.8803411167,2.3784235968 H,0,2.6819914627,-0.0000000001,0.8802764706 H,0,0.8532295102,0.0000000002,3.3984436383 H,0,-0.9905404192,0.0000000001,1.9600998686 H,0,-0.5286820966,0.8803411167,-0.3907149505 H,0,1.0069252035,-0.0000000001,-0.4264598413 H,0,-0.5286820967,-0.8803411168,-0.3907149504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3384 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0908 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5033 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.831 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 112.954 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.831 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.7219 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 106.4992 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.7219 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.9582 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 114.7562 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.2857 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.9582 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.2857 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 114.7562 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.831 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 110.831 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 112.954 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 106.4992 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.7219 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.7219 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -120.9866 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 59.0134 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 120.9866 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -59.0134 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 120.9866 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -120.9866 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -59.0134 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 59.0134 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 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 6 0 0.000000 0.000000 1.503325 3 6 0 1.055237 0.000000 2.326527 4 6 0 2.513374 0.000000 1.960709 5 1 0 3.020994 0.880341 2.378424 6 1 0 3.020994 -0.880341 2.378424 7 1 0 2.681991 -0.000000 0.880276 8 1 0 0.853230 0.000000 3.398444 9 1 0 -0.990540 0.000000 1.960100 10 1 0 -0.528682 0.880341 -0.390715 11 1 0 1.006925 -0.000000 -0.426460 12 1 0 -0.528682 -0.880341 -0.390715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503325 0.000000 3 C 2.554653 1.338352 0.000000 4 C 3.187700 2.554653 1.503325 0.000000 5 H 3.944402 3.266068 2.154505 1.098710 0.000000 6 H 3.944402 3.266068 2.154505 1.098710 1.760682 7 H 2.822758 2.753410 2.176688 1.093511 1.770415 8 H 3.503915 2.078335 1.090786 2.196170 2.552380 9 H 2.196170 1.090786 2.078335 3.503915 4.128245 10 H 1.098710 2.154505 3.266068 3.944402 4.502036 11 H 1.093511 2.176688 2.753410 2.822758 3.563544 12 H 1.098710 2.154505 3.266068 3.944402 4.834080 6 7 8 9 10 6 H 0.000000 7 H 1.770415 0.000000 8 H 2.552380 3.112159 0.000000 9 H 4.128245 3.827990 2.338444 0.000000 10 H 4.834080 3.563544 4.128245 2.552380 0.000000 11 H 3.563544 2.124478 3.827990 3.112159 1.770415 12 H 4.502036 3.563544 4.128245 2.552380 1.760682 11 12 11 H 0.000000 12 H 1.770415 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.593850 -0.521578 2 6 0 0.000000 0.669176 0.663734 3 6 0 -0.000000 -0.669176 0.663734 4 6 0 -0.000000 -1.593850 -0.521578 5 1 0 0.880341 -2.251018 -0.504457 6 1 0 -0.880341 -2.251018 -0.504457 7 1 0 -0.000000 -1.062239 -1.477170 8 1 0 0.000000 -1.169222 1.633150 9 1 0 0.000000 1.169222 1.633150 10 1 0 0.880341 2.251018 -0.504457 11 1 0 0.000000 1.062239 -1.477170 12 1 0 -0.880341 2.251018 -0.504457 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3154869 5.0388344 4.0422654 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1711198315 Hartrees. NAtoms= 12 NActive= 12 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= 76 RedAO= T EigKep= 3.35D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/622932/Gau-30023.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=15111709. 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) = -157.224774136 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=15081532. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.33D-15 5.56D-09 XBig12= 5.46D+01 6.03D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.33D-15 5.56D-09 XBig12= 1.22D+01 1.27D+00. 18 vectors produced by pass 2 Test12= 5.33D-15 5.56D-09 XBig12= 6.56D-01 1.64D-01. 18 vectors produced by pass 3 Test12= 5.33D-15 5.56D-09 XBig12= 3.35D-03 1.31D-02. 18 vectors produced by pass 4 Test12= 5.33D-15 5.56D-09 XBig12= 9.09D-06 6.42D-04. 14 vectors produced by pass 5 Test12= 5.33D-15 5.56D-09 XBig12= 9.58D-09 1.48D-05. 4 vectors produced by pass 6 Test12= 5.33D-15 5.56D-09 XBig12= 9.06D-12 4.66D-07. 1 vectors produced by pass 7 Test12= 5.33D-15 5.56D-09 XBig12= 1.10D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 109 with 18 vectors. Isotropic polarizability for W= 0.000000 42.93 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17843 -10.17761 -10.17701 -10.17700 -0.78839 Alpha occ. eigenvalues -- -0.71736 -0.64951 -0.52078 -0.47158 -0.41158 Alpha occ. eigenvalues -- -0.40731 -0.39678 -0.38058 -0.35762 -0.32706 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03686 0.10285 0.12004 0.14308 0.16857 Alpha virt. eigenvalues -- 0.17602 0.18992 0.19043 0.22341 0.22592 Alpha virt. eigenvalues -- 0.31677 0.46218 0.49389 0.51372 0.52180 Alpha virt. eigenvalues -- 0.59972 0.62134 0.62874 0.65363 0.68094 Alpha virt. eigenvalues -- 0.68871 0.74726 0.78592 0.80663 0.86341 Alpha virt. eigenvalues -- 0.89546 0.89630 0.90137 0.92473 0.93095 Alpha virt. eigenvalues -- 0.96046 1.00097 1.13955 1.23448 1.26708 Alpha virt. eigenvalues -- 1.36848 1.49254 1.53874 1.56707 1.75229 Alpha virt. eigenvalues -- 1.79437 1.86176 1.95880 2.01066 2.04906 Alpha virt. eigenvalues -- 2.06169 2.10130 2.27538 2.28660 2.32387 Alpha virt. eigenvalues -- 2.41219 2.49842 2.50994 2.52082 2.81396 Alpha virt. eigenvalues -- 2.99456 4.09582 4.21173 4.30053 4.49045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110016 0.379322 -0.037320 -0.019713 0.000435 0.000435 2 C 0.379322 4.800155 0.721664 -0.037320 -0.000156 -0.000156 3 C -0.037320 0.721664 4.800155 0.379322 -0.031026 -0.031026 4 C -0.019713 -0.037320 0.379322 5.110016 0.368781 0.368781 5 H 0.000435 -0.000156 -0.031026 0.368781 0.574283 -0.035991 6 H 0.000435 -0.000156 -0.031026 0.368781 -0.035991 0.574283 7 H 0.003454 -0.006448 -0.031918 0.369991 -0.029041 -0.029041 8 H 0.006746 -0.034674 0.362357 -0.063368 -0.001028 -0.001028 9 H -0.063368 0.362357 -0.034674 0.006746 -0.000170 -0.000170 10 H 0.368781 -0.031026 -0.000156 0.000435 0.000044 -0.000023 11 H 0.369991 -0.031918 -0.006448 0.003454 -0.000191 -0.000191 12 H 0.368781 -0.031026 -0.000156 0.000435 -0.000023 0.000044 7 8 9 10 11 12 1 C 0.003454 0.006746 -0.063368 0.368781 0.369991 0.368781 2 C -0.006448 -0.034674 0.362357 -0.031026 -0.031918 -0.031026 3 C -0.031918 0.362357 -0.034674 -0.000156 -0.006448 -0.000156 4 C 0.369991 -0.063368 0.006746 0.000435 0.003454 0.000435 5 H -0.029041 -0.001028 -0.000170 0.000044 -0.000191 -0.000023 6 H -0.029041 -0.001028 -0.000170 -0.000023 -0.000191 0.000044 7 H 0.560273 0.004867 -0.000018 -0.000191 0.006415 -0.000191 8 H 0.004867 0.620105 -0.011944 -0.000170 -0.000018 -0.000170 9 H -0.000018 -0.011944 0.620105 -0.001028 0.004867 -0.001028 10 H -0.000191 -0.000170 -0.001028 0.574283 -0.029041 -0.035991 11 H 0.006415 -0.000018 0.004867 -0.029041 0.560273 -0.029041 12 H -0.000191 -0.000170 -0.001028 -0.035991 -0.029041 0.574283 Mulliken charges: 1 1 C -0.487561 2 C -0.090775 3 C -0.090775 4 C -0.487561 5 H 0.154082 6 H 0.154082 7 H 0.151846 8 H 0.118326 9 H 0.118326 10 H 0.154082 11 H 0.151846 12 H 0.154082 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027552 2 C 0.027552 3 C 0.027552 4 C -0.027552 APT charges: 1 1 C 0.064588 2 C 0.028323 3 C 0.028323 4 C 0.064588 5 H -0.028302 6 H -0.028302 7 H -0.012486 8 H -0.023821 9 H -0.023821 10 H -0.028302 11 H -0.012486 12 H -0.028302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004502 2 C 0.004502 3 C 0.004502 4 C -0.004502 Electronic spatial extent (au): = 356.2273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.1785 Tot= 0.1785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5709 YY= -24.8162 ZZ= -25.7582 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5225 YY= 1.2322 ZZ= 0.2902 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1139 XYY= 0.0000 XXY= -0.0000 XXZ= -1.1319 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.1476 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8152 YYYY= -323.1498 ZZZZ= -114.8664 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -57.0704 XXZZ= -28.8099 YYZZ= -75.1720 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.171711198315D+02 E-N=-5.972866802113D+02 KE= 1.555945121290D+02 Symmetry A1 KE= 7.597579666574D+01 Symmetry A2 KE= 1.933648663727D+00 Symmetry B1 KE= 4.098984061359D+00 Symmetry B2 KE= 7.358608273817D+01 Exact polarizability: 29.034 0.000 59.625 -0.000 0.000 40.118 Approx polarizability: 39.344 0.000 83.283 0.000 -0.000 52.313 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 --- -6.5256 -2.8334 -0.0018 -0.0008 -0.0006 1.4301 Low frequencies --- 136.1888 157.3380 292.0317 Diagonal vibrational polarizability: 3.3276375 1.3523043 0.4005156 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 B1 A2 A1 Frequencies -- 136.1798 157.3331 292.0317 Red. masses -- 1.0594 1.0353 2.6158 Frc consts -- 0.0116 0.0151 0.1314 IR Inten -- 0.8768 0.0000 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.03 0.00 0.00 0.00 0.24 0.07 2 6 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.10 3 6 0.04 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.10 4 6 -0.03 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.24 0.07 5 1 -0.26 -0.30 0.18 -0.16 -0.26 0.24 -0.00 -0.24 0.23 6 1 -0.26 0.30 -0.18 -0.16 0.26 -0.24 0.00 -0.24 0.23 7 1 0.34 -0.00 -0.00 0.45 -0.00 0.00 -0.00 -0.44 -0.05 8 1 0.05 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.05 9 1 0.05 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.10 -0.05 10 1 -0.26 0.30 0.18 0.16 -0.26 -0.24 -0.00 0.24 0.23 11 1 0.34 -0.00 0.00 -0.45 0.00 0.00 0.00 0.44 -0.05 12 1 -0.26 -0.30 -0.18 0.16 0.26 0.24 0.00 0.24 0.23 4 5 6 A2 B2 B1 Frequencies -- 395.5317 572.0446 701.0502 Red. masses -- 2.3294 2.2334 1.1001 Frc consts -- 0.2147 0.4306 0.3186 IR Inten -- 0.0000 6.8422 32.0946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.00 -0.08 0.07 -0.01 0.00 -0.00 2 6 0.24 -0.00 0.00 -0.00 0.13 0.17 -0.06 -0.00 0.00 3 6 -0.24 0.00 0.00 -0.00 0.13 -0.17 -0.06 -0.00 -0.00 4 6 0.05 0.00 -0.00 0.00 -0.08 -0.07 -0.01 0.00 0.00 5 1 0.21 0.21 0.20 -0.01 -0.09 0.20 0.08 0.12 0.18 6 1 0.21 -0.21 -0.20 0.01 -0.09 0.20 0.08 -0.12 -0.18 7 1 0.17 0.00 -0.00 -0.00 -0.46 -0.28 0.12 -0.00 -0.00 8 1 -0.40 -0.00 -0.00 -0.00 -0.01 -0.23 0.62 0.00 0.00 9 1 0.40 0.00 -0.00 -0.00 -0.01 0.23 0.62 0.00 -0.00 10 1 -0.21 0.21 -0.20 0.01 -0.09 -0.20 0.08 -0.12 0.18 11 1 -0.17 -0.00 -0.00 -0.00 -0.46 0.28 0.12 -0.00 0.00 12 1 -0.21 -0.21 0.20 -0.01 -0.09 -0.20 0.08 0.12 -0.18 7 8 9 A1 B2 A2 Frequencies -- 876.8660 990.1523 1012.0891 Red. masses -- 2.5481 1.9359 1.1207 Frc consts -- 1.1543 1.1183 0.6764 IR Inten -- 0.4097 13.4692 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.11 0.00 0.13 -0.09 0.03 -0.00 0.00 2 6 0.00 0.07 0.16 0.00 -0.11 0.07 0.06 -0.00 -0.00 3 6 -0.00 -0.07 0.16 0.00 -0.11 -0.07 -0.06 0.00 -0.00 4 6 -0.00 -0.17 -0.11 0.00 0.13 0.09 -0.03 0.00 0.00 5 1 0.02 -0.15 -0.40 -0.03 0.10 0.33 0.03 0.09 0.11 6 1 -0.02 -0.15 -0.40 0.03 0.10 0.33 0.03 -0.09 -0.11 7 1 0.00 0.16 0.07 -0.00 -0.10 -0.04 0.05 0.00 0.00 8 1 0.00 -0.07 0.16 -0.00 -0.39 -0.21 0.67 0.00 -0.00 9 1 -0.00 0.07 0.16 -0.00 -0.39 0.21 -0.67 -0.00 -0.00 10 1 0.02 0.15 -0.40 0.03 0.10 -0.33 -0.03 0.09 -0.11 11 1 -0.00 -0.16 0.07 -0.00 -0.10 0.04 -0.05 -0.00 0.00 12 1 -0.02 0.15 -0.40 -0.03 0.10 -0.33 -0.03 -0.09 0.11 10 11 12 A1 A2 B1 Frequencies -- 1036.2356 1070.8727 1081.0190 Red. masses -- 1.4231 1.5830 1.4314 Frc consts -- 0.9003 1.0696 0.9855 IR Inten -- 0.8421 0.0000 0.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.10 -0.11 0.00 -0.00 0.11 -0.00 -0.00 2 6 -0.00 -0.01 -0.09 0.12 -0.00 0.00 -0.09 0.00 0.00 3 6 0.00 0.01 -0.09 -0.12 0.00 0.00 -0.09 0.00 -0.00 4 6 0.00 -0.03 0.10 0.11 -0.00 -0.00 0.11 -0.00 0.00 5 1 0.04 0.03 -0.23 -0.13 -0.32 -0.29 -0.12 -0.30 -0.28 6 1 -0.04 0.03 -0.23 -0.13 0.32 0.29 -0.12 0.30 0.28 7 1 -0.00 0.39 0.33 -0.23 -0.00 -0.00 -0.22 0.00 0.00 8 1 -0.00 0.33 0.07 0.15 -0.00 -0.00 0.26 0.00 -0.00 9 1 0.00 -0.33 0.07 -0.15 0.00 -0.00 0.26 0.00 0.00 10 1 0.04 -0.03 -0.23 0.13 -0.32 0.29 -0.12 0.30 -0.28 11 1 0.00 -0.39 0.33 0.23 0.00 -0.00 -0.22 0.00 -0.00 12 1 -0.04 -0.03 -0.23 0.13 0.32 -0.29 -0.12 -0.30 0.28 13 14 15 B2 A1 B2 Frequencies -- 1171.8152 1306.7731 1414.4351 Red. masses -- 2.0356 1.1389 1.2101 Frc consts -- 1.6469 1.1459 1.4264 IR Inten -- 1.2024 0.0374 5.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.12 0.00 -0.02 -0.05 0.00 -0.03 0.07 2 6 0.00 0.02 0.17 0.00 -0.04 0.03 0.00 -0.04 0.04 3 6 0.00 0.02 -0.17 -0.00 0.04 0.03 0.00 -0.04 -0.04 4 6 -0.00 -0.06 0.12 -0.00 0.02 -0.05 0.00 -0.03 -0.07 5 1 0.07 0.03 -0.19 -0.03 -0.02 0.04 0.08 0.11 0.32 6 1 -0.07 0.03 -0.19 0.03 -0.02 0.04 -0.08 0.11 0.32 7 1 -0.00 0.42 0.38 0.00 -0.13 -0.14 -0.00 0.28 0.12 8 1 0.00 -0.04 -0.20 0.00 0.59 0.31 0.00 0.36 0.17 9 1 0.00 -0.04 0.20 -0.00 -0.59 0.31 0.00 0.36 -0.17 10 1 -0.07 0.03 0.19 -0.03 0.02 0.04 -0.08 0.11 -0.32 11 1 -0.00 0.42 -0.38 -0.00 0.13 -0.14 -0.00 0.28 -0.12 12 1 0.07 0.03 0.19 0.03 0.02 0.04 0.08 0.11 -0.32 16 17 18 A1 B2 A2 Frequencies -- 1448.0963 1460.8965 1512.4453 Red. masses -- 1.2200 1.4414 1.0448 Frc consts -- 1.5073 1.8125 1.4081 IR Inten -- 2.5907 6.4888 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.07 -0.00 0.07 -0.05 0.04 0.00 0.00 2 6 -0.00 -0.00 0.01 0.00 -0.07 0.08 0.01 0.00 -0.00 3 6 0.00 0.00 0.01 0.00 -0.07 -0.08 -0.01 -0.00 -0.00 4 6 0.00 -0.07 -0.07 -0.00 0.07 0.05 -0.04 -0.00 0.00 5 1 0.20 0.24 0.30 -0.17 -0.18 -0.13 0.04 0.07 -0.34 6 1 -0.20 0.24 0.30 0.17 -0.18 -0.13 0.04 -0.07 0.34 7 1 -0.00 0.31 0.15 0.00 -0.19 -0.10 0.50 -0.00 -0.00 8 1 0.00 0.02 0.02 -0.00 0.49 0.20 0.02 -0.00 -0.00 9 1 -0.00 -0.02 0.02 -0.00 0.49 -0.20 -0.02 0.00 -0.00 10 1 0.20 -0.24 0.30 0.17 -0.18 0.13 -0.04 0.07 0.34 11 1 0.00 -0.31 0.15 0.00 -0.19 0.10 -0.50 0.00 -0.00 12 1 -0.20 -0.24 0.30 -0.17 -0.18 0.13 -0.04 -0.07 -0.34 19 20 21 B1 B2 A1 Frequencies -- 1516.0797 1519.3151 1526.8007 Red. masses -- 1.0438 1.0572 1.0749 Frc consts -- 1.4136 1.4378 1.4763 IR Inten -- 10.0101 2.4118 4.8536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.04 2 6 -0.01 -0.00 0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 3 6 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 4 6 -0.04 -0.00 0.00 0.00 -0.02 0.03 -0.00 0.02 -0.04 5 1 0.04 0.07 -0.34 0.26 0.34 -0.13 -0.24 -0.30 0.19 6 1 0.04 -0.07 0.34 -0.26 0.34 -0.13 0.24 -0.30 0.19 7 1 0.51 -0.00 -0.00 -0.00 -0.27 -0.13 0.00 0.32 0.15 8 1 0.03 0.00 0.00 -0.00 0.12 0.06 0.00 0.01 0.01 9 1 0.03 0.00 -0.00 -0.00 0.12 -0.06 -0.00 -0.01 0.01 10 1 0.04 -0.07 -0.34 -0.26 0.34 0.13 -0.24 0.30 0.19 11 1 0.51 -0.00 0.00 -0.00 -0.27 0.13 -0.00 -0.32 0.15 12 1 0.04 0.07 0.34 0.26 0.34 0.13 0.24 0.30 0.19 22 23 24 A1 B2 A1 Frequencies -- 1754.9664 3030.8093 3033.4336 Red. masses -- 5.8317 1.0396 1.0411 Frc consts -- 10.5825 5.6264 5.6443 IR Inten -- 3.1050 50.2898 11.9309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.02 0.00 0.03 -0.02 -0.00 -0.04 0.01 2 6 0.00 0.46 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.46 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.06 0.02 0.00 0.03 0.02 0.00 0.04 0.01 5 1 0.09 0.16 0.08 0.38 -0.27 0.01 0.39 -0.27 0.01 6 1 -0.09 0.16 0.08 -0.38 -0.27 0.01 -0.39 -0.27 0.01 7 1 -0.00 -0.19 -0.12 -0.00 0.13 -0.22 0.00 0.12 -0.19 8 1 -0.00 0.20 0.33 -0.00 0.01 -0.01 -0.00 0.02 -0.03 9 1 0.00 -0.20 0.33 -0.00 0.01 0.01 0.00 -0.02 -0.03 10 1 0.09 -0.16 0.08 -0.38 -0.27 -0.01 0.39 0.27 0.01 11 1 0.00 0.19 -0.12 -0.00 0.13 0.22 -0.00 -0.12 -0.19 12 1 -0.09 -0.16 0.08 0.38 -0.27 -0.01 -0.39 0.27 0.01 25 26 27 A2 B1 B2 Frequencies -- 3073.5335 3074.1506 3120.3105 Red. masses -- 1.0999 1.1000 1.0921 Frc consts -- 6.1218 6.1249 6.2649 IR Inten -- 0.0000 55.7425 3.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.06 0.00 0.00 0.00 0.03 0.04 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 4 6 -0.06 0.00 -0.00 -0.06 0.00 -0.00 0.00 0.03 -0.04 5 1 0.39 -0.30 0.01 0.39 -0.30 0.01 0.11 -0.07 -0.00 6 1 0.39 0.30 -0.01 0.39 0.30 -0.01 -0.11 -0.07 -0.00 7 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.26 0.46 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.20 -0.38 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.20 0.38 10 1 -0.39 -0.30 -0.01 0.39 0.30 0.01 -0.11 -0.07 0.00 11 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.26 -0.46 12 1 -0.39 0.30 0.01 0.39 -0.30 -0.01 0.11 -0.07 0.00 28 29 30 A1 B2 A1 Frequencies -- 3135.4686 3137.1732 3158.0000 Red. masses -- 1.0939 1.0892 1.0950 Frc consts -- 6.3364 6.3160 6.4338 IR Inten -- 8.5733 22.7566 70.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.05 -0.00 0.03 0.03 0.00 -0.02 -0.02 2 6 0.00 0.01 0.02 -0.00 0.02 0.04 0.00 -0.03 -0.05 3 6 -0.00 -0.01 0.02 -0.00 0.02 -0.04 -0.00 0.03 -0.05 4 6 0.00 0.04 -0.05 -0.00 0.03 -0.03 -0.00 0.02 -0.02 5 1 0.11 -0.07 -0.00 0.09 -0.06 -0.00 0.06 -0.04 -0.00 6 1 -0.11 -0.07 -0.00 -0.09 -0.06 -0.00 -0.06 -0.04 -0.00 7 1 -0.00 -0.32 0.55 -0.00 -0.20 0.34 -0.00 -0.11 0.20 8 1 -0.00 0.12 -0.22 0.00 -0.25 0.50 -0.00 -0.30 0.58 9 1 0.00 -0.12 -0.22 0.00 -0.25 -0.50 0.00 0.30 0.58 10 1 0.11 0.07 -0.00 -0.09 -0.06 0.00 0.06 0.04 -0.00 11 1 0.00 0.32 0.55 -0.00 -0.20 -0.34 0.00 0.11 0.20 12 1 -0.11 0.07 -0.00 0.09 -0.06 0.00 -0.06 0.04 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.615222 358.166408 446.467764 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.78302 0.24183 0.19400 Rotational constants (GHZ): 16.31549 5.03883 4.04227 Zero-point vibrational energy 285404.5 (Joules/Mol) 68.21332 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.93 226.37 420.17 569.08 823.04 (Kelvin) 1008.65 1261.61 1424.61 1456.17 1490.91 1540.75 1555.35 1685.98 1880.16 2035.06 2083.49 2101.90 2176.07 2181.30 2185.96 2196.73 2525.01 4360.66 4364.43 4422.13 4423.02 4489.43 4511.24 4513.69 4543.66 Zero-point correction= 0.108705 (Hartree/Particle) Thermal correction to Energy= 0.114156 Thermal correction to Enthalpy= 0.115100 Thermal correction to Gibbs Free Energy= 0.081646 Sum of electronic and zero-point Energies= -157.116069 Sum of electronic and thermal Energies= -157.110619 Sum of electronic and thermal Enthalpies= -157.109674 Sum of electronic and thermal Free Energies= -157.143128 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.634 18.044 70.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 23.007 Vibrational 69.856 12.082 9.409 Vibration 1 0.614 1.917 2.857 Vibration 2 0.621 1.894 2.582 Vibration 3 0.687 1.689 1.462 Vibration 4 0.762 1.480 0.979 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.278874D-37 -37.554592 -86.472644 Total V=0 0.279331D+13 12.446118 28.658247 Vib (Bot) 0.710041D-49 -49.148716 -113.169102 Vib (Bot) 1 0.149466D+01 0.174542 0.401897 Vib (Bot) 2 0.128600D+01 0.109240 0.251534 Vib (Bot) 3 0.654109D+00 -0.184350 -0.424481 Vib (Bot) 4 0.452093D+00 -0.344772 -0.793868 Vib (Bot) 5 0.268500D+00 -0.571055 -1.314903 Vib (V=0) 0.711204D+01 0.851994 1.961789 Vib (V=0) 1 0.207607D+01 0.317242 0.730477 Vib (V=0) 2 0.187978D+01 0.274107 0.631154 Vib (V=0) 3 0.132332D+01 0.121665 0.280145 Vib (V=0) 4 0.117408D+01 0.069699 0.160487 Vib (V=0) 5 0.106753D+01 0.028381 0.065349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.238046D+05 4.376661 10.077633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010468 0.000000000 -0.000031441 2 6 -0.000016424 0.000000000 0.000017179 3 6 -0.000012666 0.000000000 0.000020110 4 6 0.000027949 0.000000000 -0.000017804 5 1 -0.000000412 -0.000085299 -0.000009438 6 1 -0.000000412 0.000085299 -0.000009438 7 1 -0.000009475 0.000000000 0.000027779 8 1 -0.000007140 -0.000000000 -0.000012891 9 1 0.000014241 -0.000000000 0.000003789 10 1 0.000009254 -0.000085299 -0.000001897 11 1 -0.000024638 0.000000000 0.000015949 12 1 0.000009254 0.000085299 -0.000001897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085299 RMS 0.000031156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072125 RMS 0.000028703 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 --- 0.00125 0.00167 0.01533 0.02143 0.02914 Eigenvalues --- 0.05881 0.05885 0.06035 0.06159 0.11167 Eigenvalues --- 0.11906 0.12373 0.12728 0.14524 0.14659 Eigenvalues --- 0.14781 0.16679 0.17960 0.23644 0.31483 Eigenvalues --- 0.31924 0.32900 0.32906 0.33868 0.34169 Eigenvalues --- 0.34746 0.35022 0.35109 0.35501 0.63997 Angle between quadratic step and forces= 36.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020454 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84087 0.00002 0.00000 0.00003 0.00003 2.84090 R2 2.07626 -0.00007 0.00000 -0.00020 -0.00020 2.07607 R3 2.06644 -0.00003 0.00000 -0.00010 -0.00010 2.06634 R4 2.07626 -0.00007 0.00000 -0.00020 -0.00020 2.07607 R5 2.52912 -0.00000 0.00000 0.00001 0.00001 2.52913 R6 2.06129 -0.00001 0.00000 -0.00004 -0.00004 2.06125 R7 2.84087 0.00002 0.00000 0.00003 0.00003 2.84090 R8 2.06129 -0.00001 0.00000 -0.00004 -0.00004 2.06125 R9 2.07626 -0.00007 0.00000 -0.00020 -0.00020 2.07607 R10 2.07626 -0.00007 0.00000 -0.00020 -0.00020 2.07607 R11 2.06644 -0.00003 0.00000 -0.00010 -0.00010 2.06634 A1 1.93437 0.00003 0.00000 0.00019 0.00019 1.93455 A2 1.97142 -0.00001 0.00000 -0.00002 -0.00002 1.97140 A3 1.93437 0.00003 0.00000 0.00019 0.00019 1.93455 A4 1.88010 -0.00000 0.00000 0.00007 0.00007 1.88017 A5 1.85876 -0.00005 0.00000 -0.00053 -0.00053 1.85823 A6 1.88010 -0.00000 0.00000 0.00007 0.00007 1.88017 A7 2.23329 -0.00002 0.00000 -0.00011 -0.00011 2.23319 A8 2.00287 0.00002 0.00000 0.00013 0.00013 2.00301 A9 2.04702 0.00000 0.00000 -0.00003 -0.00003 2.04699 A10 2.23329 -0.00002 0.00000 -0.00011 -0.00011 2.23319 A11 2.04702 0.00000 0.00000 -0.00003 -0.00003 2.04699 A12 2.00287 0.00002 0.00000 0.00013 0.00013 2.00301 A13 1.93437 0.00003 0.00000 0.00019 0.00019 1.93455 A14 1.93437 0.00003 0.00000 0.00019 0.00019 1.93455 A15 1.97142 -0.00001 0.00000 -0.00002 -0.00002 1.97140 A16 1.85876 -0.00005 0.00000 -0.00053 -0.00053 1.85823 A17 1.88010 -0.00000 0.00000 0.00007 0.00007 1.88017 A18 1.88010 -0.00000 0.00000 0.00007 0.00007 1.88017 D1 -2.11161 -0.00001 0.00000 -0.00021 -0.00021 -2.11183 D2 1.02998 -0.00001 0.00000 -0.00021 -0.00021 1.02977 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 2.11161 0.00001 0.00000 0.00021 0.00021 2.11183 D6 -1.02998 0.00001 0.00000 0.00021 0.00021 -1.02977 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11161 0.00001 0.00000 0.00021 0.00021 2.11183 D12 -2.11161 -0.00001 0.00000 -0.00021 -0.00021 -2.11183 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 -1.02998 0.00001 0.00000 0.00021 0.00021 -1.02977 D15 1.02998 -0.00001 0.00000 -0.00021 -0.00021 1.02977 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-8.941500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0987 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0987 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5033 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0908 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0987 -DE/DX = -0.0001 ! ! R10 R(4,6) 1.0987 -DE/DX = -0.0001 ! ! R11 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.831 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.954 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.831 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.7219 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.4992 -DE/DX = -0.0001 ! ! A6 A(11,1,12) 107.7219 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9582 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.7562 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.2857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9582 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.2857 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.7562 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.831 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.831 -DE/DX = 0.0 ! ! A15 A(3,4,7) 112.954 -DE/DX = 0.0 ! ! A16 A(5,4,6) 106.4992 -DE/DX = -0.0001 ! ! A17 A(5,4,7) 107.7219 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7219 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -120.9866 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 59.0134 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 120.9866 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -59.0134 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 120.9866 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -120.9866 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -59.0134 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 59.0134 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.702468D-01 0.178550D+00 0.595577D+00 x 0.432078D-01 0.109823D+00 0.366331D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.553868D-01 -0.140779D+00 -0.469589D+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 0.429255D+02 0.636090D+01 0.707746D+01 aniso 0.268253D+02 0.397510D+01 0.442289D+01 xx 0.522447D+02 0.774186D+01 0.861399D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.290340D+02 0.430239D+01 0.478705D+01 zx 0.946053D+01 0.140191D+01 0.155983D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.474978D+02 0.703844D+01 0.783133D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 6 1.74738061 0.00000000 -2.23991503 6 4.27649935 0.00000000 -2.23991503 6 6.02387996 0.00000000 0.00000000 1 7.26574750 -1.66360361 -0.03235531 1 7.26574750 1.66360361 -0.03235531 1 5.01928077 0.00000000 1.80580720 1 5.22144934 0.00000000 -4.07184585 1 0.80243062 0.00000000 -4.07184585 1 -1.24186754 -1.66360361 -0.03235531 1 1.00459920 0.00000000 1.80580720 1 -1.24186754 1.66360361 -0.03235531 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.702468D-01 0.178550D+00 0.595577D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.702468D-01 0.178550D+00 0.595577D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.429255D+02 0.636090D+01 0.707746D+01 aniso 0.268253D+02 0.397510D+01 0.442289D+01 xx 0.596249D+02 0.883551D+01 0.983083D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.290340D+02 0.430239D+01 0.478705D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.401175D+02 0.594480D+01 0.661449D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C4H8\BESSELMAN\02-Jul-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C4H8 cis 2-butene C2v\\0,1\C,0.,0.,0.\C,0.,0.0000000001,1.503325153\ C,1.0552372304,0.0000000001,2.3265265035\C,2.5133744469,0.,1.960709098 7\H,3.0209939205,0.8803411167,2.3784235966\H,3.0209939204,-0.880341116 7,2.3784235968\H,2.6819914627,-0.0000000001,0.8802764706\H,0.853229510 2,0.0000000002,3.3984436383\H,-0.9905404192,0.0000000001,1.9600998686\ H,-0.5286820966,0.8803411167,-0.3907149505\H,1.0069252035,-0.000000000 1,-0.4264598413\H,-0.5286820967,-0.8803411168,-0.3907149504\\Version=E S64L-G16RevC.01\State=1-A1\HF=-157.2247741\RMSD=3.101e-09\RMSF=3.116e- 05\ZeroPoint=0.1087048\Thermal=0.1141555\ETot=-157.1106186\HTot=-157.1 096744\GTot=-157.143128\Dipole=0.0432078,0.,-0.0553868\DipoleDeriv=0.0 432919,0.,-0.0291808,0.,0.159728,0.,0.0053535,0.,-0.0092568,0.038553,0 .,-0.0557344,0.,-0.1973013,0.,0.0818811,0.,0.2437173,0.23774,0.,0.0319 09,0.,-0.1973013,0.,-0.1057064,0.,0.0445303,-0.011769,0.,0.0191672,0., 0.159728,0.,-0.0153672,0.,0.0458041,-0.0614991,-0.066372,-0.0532937,-0 .1048057,-0.0688882,-0.0736928,-0.0172777,-0.0745155,0.0454816,-0.0614 991,0.066372,-0.0532937,0.1048057,-0.0688882,0.0736928,-0.0172777,0.07 45155,0.0454816,0.0369027,0.,0.0182061,0.,0.0616588,0.,0.0680814,0.,-0 .1360198,-0.0238777,0.,0.030104,0.,0.113691,0.,0.0365455,0.,-0.1612754 ,-0.1374086,0.,0.0650282,0.,0.113691,0.,0.0585866,0.,-0.0477445,0.0224 902,0.0884266,-0.0383489,0.096981,-0.0688882,0.0837231,-0.0743649,0.04 62444,-0.0385078,-0.1054145,0.,0.1037859,0.,0.0616588,0.,0.0539106,0., 0.0062974,0.0224903,-0.0884266,-0.0383489,-0.096981,-0.0688882,-0.0837 231,-0.0743649,-0.0462444,-0.0385078\Polar=52.2446926,0.,29.0339689,9. 4605298,0.,47.4977778\Quadrupole=0.6511631,-1.13191,0.4807469,0.,0.339 6368,0.\PG=C02V [SGV(C4H4),X(H4)]\NImag=0\\0.58442671,0.,0.53485831,-0 .01537263,0.,0.49469905,-0.09373605,0.,0.00668122,0.77849644,0.,-0.072 52097,0.,0.,0.14434030,0.00656343,0.,-0.22165432,0.12075315,0.,0.65608 047,0.00686673,0.,-0.00699700,-0.38435779,0.,-0.20597440,0.72033057,0. ,0.00549908,0.,0.,-0.04945263,0.,0.,0.14434030,-0.02667005,0.,-0.02182 584,-0.21557929,0.,-0.27859841,0.13534581,0.,0.71424634,0.00175038,0., 0.00131051,-0.02807309,0.,0.00176870,-0.21095373,0.,0.03608879,0.49275 553,0.,-0.00554410,0.,0.,0.00549908,0.,0.,-0.07252097,0.,0.,0.53485831 ,-0.00084990,0.,0.00163483,-0.01790435,0.,0.01311398,0.03597100,0.,-0. 10443663,0.00762584,0.,0.58637023,-0.00027963,-0.00090532,0.00035045,- 0.00187644,-0.00045083,0.00399242,-0.02014078,-0.02604044,-0.01541012, -0.09683349,-0.09544600,-0.04402004,0.10957461,0.00002236,-0.00004364, 0.00000866,0.00082955,-0.00004297,0.00103132,0.00010173,0.00385769,0.0 0127194,-0.09299478,-0.21347098,-0.08027033,0.10284138,0.23159950,0.00 014348,-0.00016511,-0.00035211,0.00105126,-0.00015200,-0.00028507,0.00 205416,0.00822912,0.00405410,-0.04189357,-0.07953474,-0.08779349,0.048 00395,0.08844690,0.08951066,-0.00027963,0.00090532,0.00035045,-0.00187 644,0.00045083,0.00399242,-0.02014078,0.02604044,-0.01541012,-0.096833 49,0.09544600,-0.04402004,0.00732497,-0.01193112,0.00653145,0.10957461 ,-0.00002236,-0.00004364,-0.00000866,-0.00082955,-0.00004297,-0.001031 32,-0.00010173,0.00385769,-0.00127194,0.09299478,-0.21347098,0.0802703 3,0.01193112,-0.02315899,0.01114362,-0.10284138,0.23159950,0.00014348, 0.00016511,-0.00035211,0.00105126,0.00015200,-0.00028507,0.00205416,-0 .00822912,0.00405409,-0.04189357,0.07953474,-0.08779349,0.00653145,-0. 01114362,0.00495994,0.04800395,-0.08844690,0.08951066,-0.00137087,0.,- 0.00022254,0.00143799,0.,0.00005824,-0.00155360,0.,0.03549576,-0.05552 840,0.,0.03622592,0.00176521,0.00165980,-0.01480709,0.00176521,-0.0016 5980,-0.01480709,0.05957190,0.,-0.00040900,0.,0.,-0.00017452,0.,0.,-0. 00102530,0.,0.,-0.04989821,0.,0.00474759,0.00119307,-0.02737673,-0.004 74759,0.00119307,0.02737673,0.,0.04687142,-0.00086688,0.,-0.00064816,- 0.00089907,0.,-0.00082184,0.00283122,0.,-0.00624646,0.03808947,0.,-0.3 1140855,0.00109213,0.00057073,-0.01131031,0.00109213,-0.00057073,-0.01 131031,-0.04028638,0.,0.33997226,-0.00307274,0.,-0.00097350,0.00496538 ,0.,-0.02886884,-0.06646527,0.,0.05342798,-0.00491504,0.,0.03147591,0. 00102571,-0.00056295,-0.00056815,0.00102571,0.00056295,-0.00056815,-0. 00629299,0.,0.00111858,0.07264502,0.,0.01303230,0.,0.,0.00356842,0.,0. ,-0.03786382,0.,0.,0.00201182,0.,0.00079575,0.00029251,-0.00000754,-0. 00079575,0.00029251,0.00000754,0.,0.00169180,0.,0.,0.02553018,-0.00301 267,0.,0.00123797,0.00492576,0.,-0.02015760,0.04895875,0.,-0.31593343, 0.00031073,0.,-0.00593827,0.00047514,0.00025209,0.00028371,0.00047514, -0.00025209,0.00028371,0.00120353,0.,0.00110645,-0.05274924,0.,0.33872 658,0.00162474,0.,-0.00132997,-0.27699571,0.,0.10177662,-0.02432113,0. ,0.01227316,0.00004188,0.,-0.00379406,-0.00084718,0.00001894,0.0000071 3,-0.00084718,-0.00001894,0.00000713,0.00041030,0.,0.00016659,0.001035 84,0.,-0.00043369,0.29807067,0.,0.00201182,0.,0.,-0.03786382,0.,0.,0.0 0356842,0.,0.,0.01303230,0.,0.00260100,-0.00024585,-0.00066385,-0.0026 0100,-0.00024585,0.00066385,0.,-0.00000633,0.,0.,-0.00805768,0.,0.,0.0 2553018,0.02983521,0.,-0.01247805,0.10624585,0.,-0.10540300,-0.0215214 4,0.,0.00912890,-0.00175490,0.,-0.00187665,-0.00045234,-0.00007281,0.0 0011840,-0.00045234,0.00007281,0.00011839,-0.00022185,0.,0.00013272,-0 .00083378,0.,0.00135383,-0.10930402,0.,0.11330093,-0.10860649,0.100369 75,-0.03893996,-0.00053091,-0.00164512,-0.00286556,0.00081113,0.000257 14,0.00037700,-0.00023123,0.00038044,0.00013134,0.00008464,-0.00003258 ,-0.00005034,-0.00001085,-0.00007154,-0.00037497,0.00045292,0.00004429 ,-0.00015746,-0.00004386,0.00001097,-0.00019441,0.00030570,-0.00018633 ,-0.00038751,0.11335893,0.10048676,-0.21347098,0.07066659,-0.00125846, 0.00385769,0.00021084,-0.00120218,-0.00004297,-0.00055366,-0.00001384, -0.00004364,-0.00001958,0.00004611,0.00001916,0.00002202,0.00001343,-0 .00001403,-0.00007713,0.00002881,0.00001452,0.00001739,0.00006601,-0.0 0024585,-0.00003609,-0.00010752,0.00029251,0.00060737,-0.11081361,0.23 159950,-0.04106643,0.07322313,-0.07602049,-0.02032984,0.02726017,-0.01 555578,0.00331816,0.00040029,-0.00297264,0.00033830,0.00083793,-0.0004 0050,-0.00017576,-0.00003936,0.00014137,-0.00026612,0.00003179,0.00014 999,-0.00018129,0.00009913,0.00028313,-0.00065388,-0.00268436,-0.00068 493,0.00065578,-0.00077366,0.00100373,0.04705454,-0.07822754,0.0857263 4,-0.27871667,0.,0.09408293,0.00307753,0.,0.00166937,-0.00088648,0.,-0 .00031591,-0.00094809,0.,-0.00097295,0.00021323,-0.00002388,-0.0000973 2,0.00021323,0.00002388,-0.00009732,-0.00111056,0.,-0.00202288,0.00013 611,0.,0.00023538,0.00121638,0.,-0.00076537,-0.01377312,-0.00095747,0. 00499038,0.30435156,0.,-0.04989821,0.,0.,-0.00102530,0.,0.,-0.00017452 ,0.,0.,-0.00040900,0.,-0.00010692,0.00001452,-0.00001883,0.00010692,0. 00001452,0.00001883,0.,0.00053495,0.,0.,-0.00000633,0.,0.,0.00169180,0 .,0.02539855,0.00119307,-0.01126671,0.,0.04687142,0.09221939,0.,-0.088 22028,0.03433390,0.,-0.01087758,0.00064140,0.,0.00150263,-0.00032860,0 .,-0.00107095,-0.00012116,-0.00002371,0.00052281,-0.00012116,0.0000237 1,0.00052282,-0.00227593,0.,-0.00003208,-0.00015306,0.,0.00040690,-0.0 0068042,0.,-0.00640292,-0.01090883,-0.00147103,0.00422802,-0.10169669, 0.,0.09519260,-0.10860649,-0.10036975,-0.03893996,-0.00053091,0.001645 12,-0.00286556,0.00081113,-0.00025714,0.00037700,-0.00023124,-0.000380 44,0.00013134,-0.00001085,0.00007154,-0.00037497,0.00008464,0.00003258 ,-0.00005034,0.00045292,-0.00004429,-0.00015746,-0.00004386,-0.0000109 7,-0.00019441,0.00030570,0.00018633,-0.00038751,0.00818315,0.01371197, 0.00631615,-0.01377312,-0.02539855,-0.01090883,0.11335893,-0.10048676, -0.21347098,-0.07066659,0.00125846,0.00385769,-0.00021084,0.00120218,- 0.00004297,0.00055366,0.00001384,-0.00004364,0.00001958,-0.00001343,-0 .00001403,0.00007713,-0.00004611,0.00001916,-0.00002202,-0.00002881,0. 00001452,-0.00001739,-0.00006601,-0.00024585,0.00003609,0.00010752,0.0 0029251,-0.00060737,-0.01371197,-0.02315899,-0.00886081,0.00095747,0.0 0119307,0.00147103,0.11081361,0.23159950,-0.04106643,-0.07322313,-0.07 602049,-0.02032984,-0.02726017,-0.01555578,0.00331816,-0.00040029,-0.0 0297264,0.00033830,-0.00083793,-0.00040050,-0.00026612,-0.00003179,0.0 0014999,-0.00017576,0.00003936,0.00014137,-0.00018129,-0.00009913,0.00 028313,-0.00065388,0.00268436,-0.00068493,0.00065578,0.00077366,0.0010 0373,0.00631615,0.00886081,0.00410176,0.00499038,0.01126671,0.00422802 ,0.04705454,0.07822754,0.08572634\\-0.00001047,0.,0.00003144,0.0000164 2,0.,-0.00001718,0.00001267,0.,-0.00002011,-0.00002795,0.,0.00001780,0 .00000041,0.00008530,0.00000944,0.00000041,-0.00008530,0.00000944,0.00 000947,0.,-0.00002778,0.00000714,0.,0.00001289,-0.00001424,0.,-0.00000 379,-0.00000925,0.00008530,0.00000190,0.00002464,0.,-0.00001595,-0.000 00925,-0.00008530,0.00000190\\\@ The archive entry for this job was punched. LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 1 minutes 48.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 2 19:00:00 2021.