Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385924/Gau-1126468.inp" -scrdir="/scratch/webmo-1704971/385924/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1126469. 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 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ----------------------- C4H8 trans-2-butene C2h ----------------------- 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 1.49922 B2 1.32946 B3 1.49922 B4 1.09495 B5 1.09196 B6 1.09495 B7 1.08925 B8 1.08925 B9 1.09495 B10 1.09495 B11 1.09196 A1 125.32062 A2 125.32062 A3 111.22455 A4 111.48441 A5 111.22455 A6 116.14681 A7 116.14681 A8 111.22455 A9 111.22455 A10 111.48441 D1 -180. D2 -120.65677 D3 0. D4 120.65677 D5 59.34323 D6 180. D7 120.65677 D8 -120.65677 D9 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 estimate D2E/DX2 ! ! R2 R(1,10) 1.095 estimate D2E/DX2 ! ! R3 R(1,11) 1.095 estimate D2E/DX2 ! ! R4 R(1,12) 1.092 estimate D2E/DX2 ! ! R5 R(2,3) 1.3295 estimate D2E/DX2 ! ! R6 R(2,9) 1.0892 estimate D2E/DX2 ! ! R7 R(3,4) 1.4992 estimate D2E/DX2 ! ! R8 R(3,8) 1.0892 estimate D2E/DX2 ! ! R9 R(4,5) 1.095 estimate D2E/DX2 ! ! R10 R(4,6) 1.092 estimate D2E/DX2 ! ! R11 R(4,7) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.2246 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.2246 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.4844 estimate D2E/DX2 ! ! A4 A(10,1,11) 106.6212 estimate D2E/DX2 ! ! A5 A(10,1,12) 108.0406 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.0406 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3206 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.1468 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.5326 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.3206 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.5326 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.1468 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2246 estimate D2E/DX2 ! ! A14 A(3,4,6) 111.4844 estimate D2E/DX2 ! ! A15 A(3,4,7) 111.2246 estimate D2E/DX2 ! ! A16 A(5,4,6) 108.0406 estimate D2E/DX2 ! ! A17 A(5,4,7) 106.6212 estimate D2E/DX2 ! ! A18 A(6,4,7) 108.0406 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 120.6568 estimate D2E/DX2 ! ! D2 D(10,1,2,9) -59.3432 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -120.6568 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 59.3432 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(12,1,2,9) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -120.6568 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 120.6568 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 59.3432 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -59.3432 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 1.499216 3 6 0 1.084743 0.000000 2.267843 4 6 0 1.084743 -0.000000 3.767059 5 1 0 1.605183 0.878029 4.163459 6 1 0 0.068657 -0.000000 4.166987 7 1 0 1.605183 -0.878029 4.163459 8 1 0 2.062526 0.000000 1.787841 9 1 0 -0.977783 0.000000 1.979218 10 1 0 -0.520440 -0.878029 -0.396400 11 1 0 -0.520440 0.878029 -0.396400 12 1 0 1.016086 0.000000 -0.399927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499216 0.000000 3 C 2.513917 1.329457 0.000000 4 C 3.920128 2.513917 1.499216 0.000000 5 H 4.547740 3.231986 2.152940 1.094954 0.000000 6 H 4.167552 2.668654 2.153875 1.091958 1.769706 7 H 4.547740 3.231986 2.152940 1.094954 1.756058 8 H 2.729540 2.082623 1.089248 2.207569 2.573646 9 H 2.207569 1.089248 2.082623 2.729540 3.494790 10 H 1.094954 2.152940 3.231986 4.547740 5.328632 11 H 1.094954 2.152940 3.231986 4.547740 5.030962 12 H 1.091958 2.153875 2.668654 4.167552 4.684278 6 7 8 9 10 6 H 0.000000 7 H 1.769706 0.000000 8 H 3.104166 2.573646 0.000000 9 H 2.425153 3.494790 3.046326 0.000000 10 H 4.684278 5.030962 3.494790 2.573646 0.000000 11 H 4.684278 5.328632 3.494790 2.573646 1.756058 12 H 4.664153 4.684278 2.425153 3.104166 1.769706 11 12 11 H 0.000000 12 H 1.769706 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542372 1.883530 -0.000000 2 6 0 -0.542372 0.384314 -0.000000 3 6 0 0.542372 -0.384314 -0.000000 4 6 0 0.542372 -1.883530 0.000000 5 1 0 1.062811 -2.279929 0.878029 6 1 0 -0.473714 -2.283457 0.000000 7 1 0 1.062811 -2.279929 -0.878029 8 1 0 1.520154 0.095688 0.000000 9 1 0 -1.520154 -0.095688 0.000000 10 1 0 -1.062811 2.279929 -0.878029 11 1 0 -1.062811 2.279929 0.878029 12 1 0 0.473714 2.283457 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0006395 3.7233314 3.5106389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8799148253 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= 156 RedAO= T EigKep= 3.33D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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) = -157.278617037 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16543 -10.16454 -10.16299 -10.16299 -0.79957 Alpha occ. eigenvalues -- -0.72945 -0.64535 -0.54787 -0.44646 -0.44397 Alpha occ. eigenvalues -- -0.41821 -0.40433 -0.37598 -0.36484 -0.34265 Alpha occ. eigenvalues -- -0.24663 Alpha virt. eigenvalues -- 0.01029 0.01309 0.02001 0.03039 0.04788 Alpha virt. eigenvalues -- 0.05041 0.06392 0.07691 0.08265 0.08739 Alpha virt. eigenvalues -- 0.08903 0.09917 0.11636 0.12245 0.15325 Alpha virt. eigenvalues -- 0.16076 0.17584 0.18902 0.19909 0.20707 Alpha virt. eigenvalues -- 0.21042 0.21065 0.21755 0.24999 0.25690 Alpha virt. eigenvalues -- 0.28063 0.31283 0.39463 0.40520 0.40973 Alpha virt. eigenvalues -- 0.43178 0.43210 0.48612 0.48775 0.51236 Alpha virt. eigenvalues -- 0.52708 0.53842 0.56671 0.57987 0.59663 Alpha virt. eigenvalues -- 0.59991 0.60671 0.61241 0.61660 0.63760 Alpha virt. eigenvalues -- 0.68159 0.70401 0.70921 0.72332 0.75412 Alpha virt. eigenvalues -- 0.79563 0.79650 0.80269 0.83614 0.87389 Alpha virt. eigenvalues -- 0.93600 0.93862 0.96130 1.08769 1.09637 Alpha virt. eigenvalues -- 1.11737 1.12092 1.18204 1.18920 1.22631 Alpha virt. eigenvalues -- 1.28274 1.28686 1.30859 1.40166 1.46173 Alpha virt. eigenvalues -- 1.46766 1.47167 1.51395 1.56437 1.68050 Alpha virt. eigenvalues -- 1.70022 1.78846 1.80798 1.81050 1.90489 Alpha virt. eigenvalues -- 1.90715 2.05028 2.14291 2.16150 2.18716 Alpha virt. eigenvalues -- 2.20542 2.21593 2.22223 2.30664 2.30844 Alpha virt. eigenvalues -- 2.33011 2.35935 2.38444 2.48626 2.49031 Alpha virt. eigenvalues -- 2.57036 2.57991 2.64593 2.65338 2.69470 Alpha virt. eigenvalues -- 2.75888 2.78046 2.81613 2.85512 2.85852 Alpha virt. eigenvalues -- 2.98522 3.10603 3.12435 3.13841 3.18658 Alpha virt. eigenvalues -- 3.21098 3.25769 3.25936 3.27700 3.34267 Alpha virt. eigenvalues -- 3.36927 3.40291 3.46400 3.48348 3.49605 Alpha virt. eigenvalues -- 3.51625 3.57248 3.59517 3.70684 3.72166 Alpha virt. eigenvalues -- 3.72543 3.78553 3.87014 3.98054 4.20801 Alpha virt. eigenvalues -- 4.21712 4.26409 4.31134 4.39017 4.48764 Alpha virt. eigenvalues -- 4.93198 23.72578 23.98457 24.01013 24.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123972 0.202429 0.023491 -0.046376 0.000290 0.002131 2 C 0.202429 4.851267 0.646437 0.023491 -0.013345 0.008598 3 C 0.023491 0.646437 4.851267 0.202429 -0.030511 -0.080389 4 C -0.046376 0.023491 0.202429 5.123972 0.405985 0.433309 5 H 0.000290 -0.013345 -0.030511 0.405985 0.589366 -0.028635 6 H 0.002131 0.008598 -0.080389 0.433309 -0.028635 0.570942 7 H 0.000290 -0.013345 -0.030511 0.405985 -0.040597 -0.028635 8 H -0.009321 -0.045370 0.384750 -0.027374 -0.002517 0.006635 9 H -0.027374 0.384750 -0.045370 -0.009321 0.000039 0.006625 10 H 0.405985 -0.030511 -0.013345 0.000290 -0.000052 -0.000021 11 H 0.405985 -0.030511 -0.013345 0.000290 0.000138 -0.000021 12 H 0.433309 -0.080389 0.008598 0.002131 -0.000021 0.000047 7 8 9 10 11 12 1 C 0.000290 -0.009321 -0.027374 0.405985 0.405985 0.433309 2 C -0.013345 -0.045370 0.384750 -0.030511 -0.030511 -0.080389 3 C -0.030511 0.384750 -0.045370 -0.013345 -0.013345 0.008598 4 C 0.405985 -0.027374 -0.009321 0.000290 0.000290 0.002131 5 H -0.040597 -0.002517 0.000039 -0.000052 0.000138 -0.000021 6 H -0.028635 0.006635 0.006625 -0.000021 -0.000021 0.000047 7 H 0.589366 -0.002517 0.000039 0.000138 -0.000052 -0.000021 8 H -0.002517 0.610719 0.009119 0.000039 0.000039 0.006625 9 H 0.000039 0.009119 0.610719 -0.002517 -0.002517 0.006635 10 H 0.000138 0.000039 -0.002517 0.589366 -0.040597 -0.028635 11 H -0.000052 0.000039 -0.002517 -0.040597 0.589366 -0.028635 12 H -0.000021 0.006625 0.006635 -0.028635 -0.028635 0.570942 Mulliken charges: 1 1 C -0.514810 2 C 0.096500 3 C 0.096500 4 C -0.514810 5 H 0.119862 6 H 0.109413 7 H 0.119862 8 H 0.069174 9 H 0.069174 10 H 0.119862 11 H 0.119862 12 H 0.109413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165674 2 C 0.165674 3 C 0.165674 4 C -0.165674 Electronic spatial extent (au): = 400.0015 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= -25.6751 YY= -26.1039 ZZ= -28.4140 XY= -0.3172 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0559 YY= 0.6271 ZZ= -1.6830 XY= -0.3172 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= -109.4260 YYYY= -418.9477 ZZZZ= -47.4466 XXXY= 57.1654 XXXZ= 0.0000 YYYX= 56.0195 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -84.5841 XXZZ= -25.6245 YYZZ= -73.7194 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 15.1550 N-N= 1.158799148253D+02 E-N=-5.955803452219D+02 KE= 1.564899752524D+02 Symmetry AG KE= 7.695529662722D+01 Symmetry BG KE= 1.948067762954D+00 Symmetry AU KE= 4.142940902529D+00 Symmetry BU KE= 7.344366995973D+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 0.000000788 0.000000000 -0.000006543 2 6 -0.000001548 -0.000000000 -0.000000980 3 6 0.000001548 0.000000000 0.000000980 4 6 -0.000000788 -0.000000000 0.000006543 5 1 -0.000001195 0.000000784 -0.000003493 6 1 -0.000001837 -0.000000000 0.000000496 7 1 -0.000001195 -0.000000784 -0.000003493 8 1 -0.000001827 -0.000000000 0.000003720 9 1 0.000001827 0.000000000 -0.000003720 10 1 0.000001195 -0.000000784 0.000003493 11 1 0.000001195 0.000000784 0.000003493 12 1 0.000001837 0.000000000 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000002310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005071 RMS 0.000002331 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 --- 0.00776 0.00776 0.01698 0.01698 0.03022 Eigenvalues --- 0.07125 0.07125 0.07236 0.07236 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.32460 Eigenvalues --- 0.32460 0.34246 0.34246 0.34246 0.34246 Eigenvalues --- 0.34587 0.34587 0.34900 0.34900 0.59634 RFO step: Lambda= 0.00000000D+00 EMin= 7.76318237D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83311 -0.00000 0.00000 -0.00000 -0.00000 2.83310 R2 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R3 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R4 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R5 2.51231 0.00000 0.00000 0.00000 0.00000 2.51231 R6 2.05838 -0.00000 0.00000 -0.00001 -0.00001 2.05837 R7 2.83311 -0.00000 0.00000 -0.00000 -0.00000 2.83310 R8 2.05838 -0.00000 0.00000 -0.00001 -0.00001 2.05837 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R11 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 A1 1.94123 -0.00001 0.00000 -0.00003 -0.00003 1.94120 A2 1.94123 -0.00001 0.00000 -0.00003 -0.00003 1.94120 A3 1.94577 0.00000 0.00000 0.00002 0.00002 1.94579 A4 1.86089 0.00000 0.00000 0.00002 0.00002 1.86091 A5 1.88566 0.00000 0.00000 0.00001 0.00001 1.88568 A6 1.88566 0.00000 0.00000 0.00001 0.00001 1.88568 A7 2.18726 0.00000 0.00000 0.00002 0.00002 2.18727 A8 2.02714 -0.00000 0.00000 -0.00002 -0.00002 2.02712 A9 2.06878 0.00000 0.00000 0.00000 0.00000 2.06879 A10 2.18726 0.00000 0.00000 0.00002 0.00002 2.18727 A11 2.06878 0.00000 0.00000 0.00000 0.00000 2.06879 A12 2.02714 -0.00000 0.00000 -0.00002 -0.00002 2.02712 A13 1.94123 -0.00001 0.00000 -0.00003 -0.00003 1.94120 A14 1.94577 0.00000 0.00000 0.00002 0.00002 1.94579 A15 1.94123 -0.00001 0.00000 -0.00003 -0.00003 1.94120 A16 1.88566 0.00000 0.00000 0.00001 0.00001 1.88568 A17 1.86089 0.00000 0.00000 0.00002 0.00002 1.86091 A18 1.88566 0.00000 0.00000 0.00001 0.00001 1.88568 D1 2.10586 0.00000 0.00000 0.00001 0.00001 2.10587 D2 -1.03573 0.00000 0.00000 0.00001 0.00001 -1.03573 D3 -2.10586 -0.00000 0.00000 -0.00001 -0.00001 -2.10587 D4 1.03573 -0.00000 0.00000 -0.00001 -0.00001 1.03573 D5 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 D11 -2.10586 -0.00000 0.00000 -0.00001 -0.00001 -2.10587 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10586 0.00000 0.00000 0.00001 0.00001 2.10587 D14 1.03573 -0.00000 0.00000 -0.00001 -0.00001 1.03573 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03573 0.00000 0.00000 0.00001 0.00001 -1.03573 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.112099D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,10) 1.095 -DE/DX = 0.0 ! ! R3 R(1,11) 1.095 -DE/DX = 0.0 ! ! R4 R(1,12) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3295 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4992 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(4,5) 1.095 -DE/DX = 0.0 ! ! R10 R(4,6) 1.092 -DE/DX = 0.0 ! ! R11 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.2246 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.2246 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.4844 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.6212 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.0406 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.0406 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3206 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.1468 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.5326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3206 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5326 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.1468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2246 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.4844 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2246 -DE/DX = 0.0 ! ! A16 A(5,4,6) 108.0406 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.6212 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.0406 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 120.6568 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -59.3432 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -120.6568 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 59.3432 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.6568 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.6568 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 59.3432 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -59.3432 -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 1.499216 3 6 0 1.084743 -0.000000 2.267843 4 6 0 1.084743 -0.000000 3.767059 5 1 0 1.605183 0.878029 4.163459 6 1 0 0.068657 -0.000000 4.166987 7 1 0 1.605183 -0.878029 4.163459 8 1 0 2.062526 0.000000 1.787841 9 1 0 -0.977783 -0.000000 1.979218 10 1 0 -0.520440 -0.878029 -0.396400 11 1 0 -0.520440 0.878029 -0.396400 12 1 0 1.016086 0.000000 -0.399927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499216 0.000000 3 C 2.513917 1.329457 0.000000 4 C 3.920128 2.513917 1.499216 0.000000 5 H 4.547740 3.231986 2.152940 1.094954 0.000000 6 H 4.167552 2.668654 2.153875 1.091958 1.769706 7 H 4.547740 3.231986 2.152940 1.094954 1.756058 8 H 2.729540 2.082623 1.089248 2.207569 2.573646 9 H 2.207569 1.089248 2.082623 2.729540 3.494790 10 H 1.094954 2.152940 3.231986 4.547740 5.328632 11 H 1.094954 2.152940 3.231986 4.547740 5.030962 12 H 1.091958 2.153875 2.668654 4.167552 4.684278 6 7 8 9 10 6 H 0.000000 7 H 1.769706 0.000000 8 H 3.104166 2.573646 0.000000 9 H 2.425153 3.494790 3.046326 0.000000 10 H 4.684278 5.030962 3.494790 2.573646 0.000000 11 H 4.684278 5.328632 3.494790 2.573646 1.756058 12 H 4.664153 4.684278 2.425153 3.104166 1.769706 11 12 11 H 0.000000 12 H 1.769706 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542372 1.883530 0.000000 2 6 0 -0.542372 0.384314 0.000000 3 6 0 0.542372 -0.384314 0.000000 4 6 0 0.542372 -1.883530 0.000000 5 1 0 1.062811 -2.279929 0.878029 6 1 0 -0.473714 -2.283457 0.000000 7 1 0 1.062811 -2.279929 -0.878029 8 1 0 1.520154 0.095688 -0.000000 9 1 0 -1.520154 -0.095688 0.000000 10 1 0 -1.062811 2.279929 -0.878029 11 1 0 -1.062811 2.279929 0.878029 12 1 0 0.473714 2.283457 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0006395 3.7233314 3.5106389 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=1.49921601 B2=1.32945678 B3=1.49921601 B4=1.09495422 B5=1.09195824 B6=1.09495422 B7=1.08924783 B8=1.08924783 B9=1.09495422 B10=1.09495422 B11=1.09195824 A1=125.3206162 A2=125.3206162 A3=111.22455261 A4=111.4844053 A5=111.22455261 A6=116.1468096 A7=116.1468096 A8=111.22455261 A9=111.22455261 A10=111.4844053 D1=180. D2=-120.656768 D3=0. D4=120.656768 D5=59.343232 D6=180. D7=120.656768 D8=-120.656768 D9=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\17-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8 trans-2-butene C2h\\0,1\C, 0.,0.0000000056,0.\C,0.,-0.0000000072,1.499216008\C,1.0847431582,-0.00 00000073,2.2678431096\C,1.0847431582,-0.00000002,3.7670591176\H,1.6051 828159,0.878028754,4.1634588985\H,0.0686571397,-0.0000000295,4.1669866 094\H,1.6051828263,-0.8780287946,4.1634588836\H,2.0625259165,0.0000000 026,1.7878413346\H,-0.9777827583,-0.0000000171,1.979217783\H,-0.520439 6577,-0.8780287684,-0.3963997809\H,-0.5204396681,0.8780287802,-0.39639 9766\H,1.0160860185,0.000000015,-0.3999274918\\Version=ES64L-G16RevC.0 1\State=1-AG\HF=-157.278617\RMSD=4.370e-09\RMSF=2.310e-06\Dipole=0.,0. ,0.\Quadrupole=0.7850526,-1.2512517,0.4661991,0.,0.2358634,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 21:24:26 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-1704971/385924/Gau-1126469.chk" ----------------------- C4H8 trans-2-butene C2h ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000056,0. C,0,0.,-0.0000000072,1.499216008 C,0,1.0847431582,-0.0000000073,2.2678431096 C,0,1.0847431582,-0.00000002,3.7670591176 H,0,1.6051828159,0.878028754,4.1634588985 H,0,0.0686571397,-0.0000000295,4.1669866094 H,0,1.6051828263,-0.8780287946,4.1634588836 H,0,2.0625259165,0.0000000026,1.7878413346 H,0,-0.9777827583,-0.0000000171,1.979217783 H,0,-0.5204396577,-0.8780287684,-0.3963997809 H,0,-0.5204396681,0.8780287802,-0.396399766 H,0,1.0160860185,0.000000015,-0.3999274918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3295 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4992 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.095 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.092 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.2246 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.2246 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.4844 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 106.6212 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.0406 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.0406 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.3206 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.1468 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.5326 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.3206 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5326 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.1468 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.2246 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.4844 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.2246 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 108.0406 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 106.6212 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 108.0406 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 120.6568 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) -59.3432 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -120.6568 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 59.3432 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -120.6568 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 120.6568 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 59.3432 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -59.3432 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 1.499216 3 6 0 1.084743 -0.000000 2.267843 4 6 0 1.084743 -0.000000 3.767059 5 1 0 1.605183 0.878029 4.163459 6 1 0 0.068657 -0.000000 4.166987 7 1 0 1.605183 -0.878029 4.163459 8 1 0 2.062526 0.000000 1.787841 9 1 0 -0.977783 -0.000000 1.979218 10 1 0 -0.520440 -0.878029 -0.396400 11 1 0 -0.520440 0.878029 -0.396400 12 1 0 1.016086 0.000000 -0.399927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499216 0.000000 3 C 2.513917 1.329457 0.000000 4 C 3.920128 2.513917 1.499216 0.000000 5 H 4.547740 3.231986 2.152940 1.094954 0.000000 6 H 4.167552 2.668654 2.153875 1.091958 1.769706 7 H 4.547740 3.231986 2.152940 1.094954 1.756058 8 H 2.729540 2.082623 1.089248 2.207569 2.573646 9 H 2.207569 1.089248 2.082623 2.729540 3.494790 10 H 1.094954 2.152940 3.231986 4.547740 5.328632 11 H 1.094954 2.152940 3.231986 4.547740 5.030962 12 H 1.091958 2.153875 2.668654 4.167552 4.684278 6 7 8 9 10 6 H 0.000000 7 H 1.769706 0.000000 8 H 3.104166 2.573646 0.000000 9 H 2.425153 3.494790 3.046326 0.000000 10 H 4.684278 5.030962 3.494790 2.573646 0.000000 11 H 4.684278 5.328632 3.494790 2.573646 1.756058 12 H 4.664153 4.684278 2.425153 3.104166 1.769706 11 12 11 H 0.000000 12 H 1.769706 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542372 1.883530 -0.000000 2 6 0 -0.542372 0.384314 -0.000000 3 6 0 0.542372 -0.384314 0.000000 4 6 0 0.542372 -1.883530 -0.000000 5 1 0 1.062811 -2.279929 0.878029 6 1 0 -0.473714 -2.283457 0.000000 7 1 0 1.062811 -2.279929 -0.878029 8 1 0 1.520154 0.095688 -0.000000 9 1 0 -1.520154 -0.095688 -0.000000 10 1 0 -1.062811 2.279929 -0.878029 11 1 0 -1.062811 2.279929 0.878029 12 1 0 0.473714 2.283457 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0006395 3.7233314 3.5106389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8799148253 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= 156 RedAO= T EigKep= 3.33D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385924/Gau-1126469.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) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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) = -157.278617037 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 156 NOA= 16 NOB= 16 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.62489364D+02 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=94217682. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.24D-14 5.56D-09 XBig12= 4.62D+01 4.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-14 5.56D-09 XBig12= 9.90D+00 8.65D-01. 18 vectors produced by pass 2 Test12= 1.24D-14 5.56D-09 XBig12= 5.18D-01 1.24D-01. 18 vectors produced by pass 3 Test12= 1.24D-14 5.56D-09 XBig12= 4.44D-03 1.05D-02. 18 vectors produced by pass 4 Test12= 1.24D-14 5.56D-09 XBig12= 2.33D-05 7.68D-04. 16 vectors produced by pass 5 Test12= 1.24D-14 5.56D-09 XBig12= 5.42D-08 4.03D-05. 8 vectors produced by pass 6 Test12= 1.24D-14 5.56D-09 XBig12= 8.06D-11 1.91D-06. 3 vectors produced by pass 7 Test12= 1.24D-14 5.56D-09 XBig12= 1.14D-13 6.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 51.65 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) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16543 -10.16454 -10.16299 -10.16299 -0.79957 Alpha occ. eigenvalues -- -0.72945 -0.64535 -0.54787 -0.44646 -0.44397 Alpha occ. eigenvalues -- -0.41821 -0.40433 -0.37598 -0.36484 -0.34265 Alpha occ. eigenvalues -- -0.24663 Alpha virt. eigenvalues -- 0.01029 0.01309 0.02001 0.03039 0.04788 Alpha virt. eigenvalues -- 0.05041 0.06392 0.07691 0.08265 0.08739 Alpha virt. eigenvalues -- 0.08903 0.09917 0.11636 0.12245 0.15325 Alpha virt. eigenvalues -- 0.16076 0.17584 0.18902 0.19909 0.20707 Alpha virt. eigenvalues -- 0.21042 0.21065 0.21755 0.24999 0.25690 Alpha virt. eigenvalues -- 0.28063 0.31283 0.39463 0.40520 0.40973 Alpha virt. eigenvalues -- 0.43178 0.43210 0.48612 0.48775 0.51236 Alpha virt. eigenvalues -- 0.52708 0.53842 0.56671 0.57987 0.59663 Alpha virt. eigenvalues -- 0.59991 0.60671 0.61241 0.61660 0.63760 Alpha virt. eigenvalues -- 0.68159 0.70401 0.70921 0.72332 0.75412 Alpha virt. eigenvalues -- 0.79563 0.79650 0.80269 0.83614 0.87389 Alpha virt. eigenvalues -- 0.93600 0.93862 0.96130 1.08769 1.09637 Alpha virt. eigenvalues -- 1.11737 1.12092 1.18204 1.18920 1.22631 Alpha virt. eigenvalues -- 1.28274 1.28686 1.30859 1.40166 1.46173 Alpha virt. eigenvalues -- 1.46766 1.47167 1.51395 1.56437 1.68050 Alpha virt. eigenvalues -- 1.70022 1.78846 1.80798 1.81050 1.90489 Alpha virt. eigenvalues -- 1.90715 2.05028 2.14291 2.16150 2.18716 Alpha virt. eigenvalues -- 2.20542 2.21593 2.22223 2.30664 2.30844 Alpha virt. eigenvalues -- 2.33011 2.35935 2.38444 2.48626 2.49031 Alpha virt. eigenvalues -- 2.57036 2.57991 2.64593 2.65338 2.69470 Alpha virt. eigenvalues -- 2.75888 2.78046 2.81613 2.85512 2.85852 Alpha virt. eigenvalues -- 2.98522 3.10603 3.12435 3.13841 3.18658 Alpha virt. eigenvalues -- 3.21098 3.25769 3.25936 3.27700 3.34267 Alpha virt. eigenvalues -- 3.36927 3.40291 3.46400 3.48348 3.49605 Alpha virt. eigenvalues -- 3.51625 3.57248 3.59517 3.70684 3.72166 Alpha virt. eigenvalues -- 3.72543 3.78553 3.87014 3.98054 4.20801 Alpha virt. eigenvalues -- 4.21712 4.26409 4.31134 4.39017 4.48764 Alpha virt. eigenvalues -- 4.93198 23.72578 23.98457 24.01013 24.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123972 0.202429 0.023491 -0.046376 0.000290 0.002131 2 C 0.202429 4.851267 0.646437 0.023491 -0.013345 0.008598 3 C 0.023491 0.646437 4.851267 0.202429 -0.030511 -0.080389 4 C -0.046376 0.023491 0.202429 5.123972 0.405985 0.433309 5 H 0.000290 -0.013345 -0.030511 0.405985 0.589366 -0.028635 6 H 0.002131 0.008598 -0.080389 0.433309 -0.028635 0.570942 7 H 0.000290 -0.013345 -0.030511 0.405985 -0.040597 -0.028635 8 H -0.009321 -0.045370 0.384750 -0.027374 -0.002517 0.006635 9 H -0.027374 0.384750 -0.045370 -0.009321 0.000039 0.006625 10 H 0.405985 -0.030511 -0.013345 0.000290 -0.000052 -0.000021 11 H 0.405985 -0.030511 -0.013345 0.000290 0.000138 -0.000021 12 H 0.433309 -0.080389 0.008598 0.002131 -0.000021 0.000047 7 8 9 10 11 12 1 C 0.000290 -0.009321 -0.027374 0.405985 0.405985 0.433309 2 C -0.013345 -0.045370 0.384750 -0.030511 -0.030511 -0.080389 3 C -0.030511 0.384750 -0.045370 -0.013345 -0.013345 0.008598 4 C 0.405985 -0.027374 -0.009321 0.000290 0.000290 0.002131 5 H -0.040597 -0.002517 0.000039 -0.000052 0.000138 -0.000021 6 H -0.028635 0.006635 0.006625 -0.000021 -0.000021 0.000047 7 H 0.589366 -0.002517 0.000039 0.000138 -0.000052 -0.000021 8 H -0.002517 0.610719 0.009119 0.000039 0.000039 0.006625 9 H 0.000039 0.009119 0.610719 -0.002517 -0.002517 0.006635 10 H 0.000138 0.000039 -0.002517 0.589366 -0.040597 -0.028635 11 H -0.000052 0.000039 -0.002517 -0.040597 0.589366 -0.028635 12 H -0.000021 0.006625 0.006635 -0.028635 -0.028635 0.570942 Mulliken charges: 1 1 C -0.514810 2 C 0.096500 3 C 0.096500 4 C -0.514810 5 H 0.119862 6 H 0.109413 7 H 0.119862 8 H 0.069174 9 H 0.069174 10 H 0.119862 11 H 0.119862 12 H 0.109413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165674 2 C 0.165674 3 C 0.165674 4 C -0.165674 APT charges: 1 1 C 0.068294 2 C 0.001420 3 C 0.001420 4 C 0.068294 5 H -0.024393 6 H -0.017650 7 H -0.024393 8 H -0.003277 9 H -0.003277 10 H -0.024393 11 H -0.024393 12 H -0.017650 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001858 2 C -0.001858 3 C -0.001858 4 C 0.001858 Electronic spatial extent (au): = 400.0015 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= -25.6751 YY= -26.1039 ZZ= -28.4139 XY= -0.3172 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0559 YY= 0.6271 ZZ= -1.6830 XY= -0.3172 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= -109.4260 YYYY= -418.9477 ZZZZ= -47.4466 XXXY= 57.1654 XXXZ= -0.0000 YYYX= 56.0195 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -84.5841 XXZZ= -25.6245 YYZZ= -73.7194 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 15.1550 N-N= 1.158799148253D+02 E-N=-5.955803458280D+02 KE= 1.564899754690D+02 Symmetry AG KE= 7.695529669707D+01 Symmetry BG KE= 1.948067755179D+00 Symmetry AU KE= 4.142940980765D+00 Symmetry BU KE= 7.344367003596D+01 Exact polarizability: 52.144 -10.208 63.018 -0.000 0.000 39.787 Approx polarizability: 78.770 -14.609 76.328 -0.000 0.000 56.788 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 --- -9.1661 -4.6098 -0.0005 -0.0004 -0.0003 10.4767 Low frequencies --- 178.2552 231.1197 245.2984 Diagonal vibrational polarizability: 1.0045336 0.7117625 4.2437181 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 BG AU Frequencies -- 178.2552 231.1196 245.2984 Red. masses -- 1.0599 1.2582 2.1726 Frc consts -- 0.0198 0.0396 0.0770 IR Inten -- 1.2058 0.0000 4.0631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 2 6 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.19 3 6 -0.00 -0.00 0.04 0.00 0.00 -0.11 -0.00 -0.00 0.19 4 6 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.14 5 1 0.35 -0.05 -0.26 -0.31 0.07 0.22 -0.14 -0.25 -0.17 6 1 0.00 0.00 0.34 -0.00 0.00 -0.31 -0.00 -0.00 -0.43 7 1 -0.35 0.05 -0.26 0.31 -0.07 0.22 0.14 0.25 -0.17 8 1 0.00 -0.00 0.03 0.00 -0.00 -0.31 -0.00 0.00 0.19 9 1 -0.00 0.00 0.03 0.00 -0.00 0.31 0.00 -0.00 0.19 10 1 0.35 -0.05 -0.26 0.31 -0.07 -0.22 -0.14 -0.25 -0.17 11 1 -0.35 0.05 -0.26 -0.31 0.07 -0.22 0.14 0.25 -0.17 12 1 -0.00 -0.00 0.34 -0.00 0.00 0.31 0.00 0.00 -0.43 4 5 6 BU AG BG Frequencies -- 283.2072 502.3766 761.3426 Red. masses -- 2.3396 2.7656 1.2998 Frc consts -- 0.1106 0.4112 0.4439 IR Inten -- 1.1590 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.00 -0.08 0.22 0.00 0.00 -0.00 0.03 2 6 0.20 0.01 -0.00 0.08 0.14 -0.00 0.00 0.00 0.11 3 6 0.20 0.01 0.00 -0.08 -0.14 -0.00 0.00 0.00 -0.11 4 6 -0.15 0.00 0.00 0.08 -0.22 0.00 0.00 -0.00 -0.03 5 1 -0.27 -0.16 0.00 0.19 -0.09 -0.01 0.01 0.28 0.09 6 1 -0.27 0.30 0.00 0.18 -0.48 0.00 -0.00 0.00 0.16 7 1 -0.27 -0.16 -0.00 0.19 -0.09 0.01 -0.01 -0.28 0.09 8 1 0.25 -0.11 0.00 -0.00 -0.27 -0.00 0.00 0.00 0.53 9 1 0.25 -0.11 -0.00 0.00 0.27 -0.00 0.00 0.00 -0.53 10 1 -0.27 -0.16 0.00 -0.19 0.09 0.01 -0.01 -0.28 -0.09 11 1 -0.27 -0.16 -0.00 -0.19 0.09 -0.01 0.01 0.28 -0.09 12 1 -0.27 0.30 -0.00 -0.18 0.48 0.00 -0.00 0.00 -0.16 7 8 9 AG BU AU Frequencies -- 874.6393 991.0124 994.8114 Red. masses -- 1.7489 1.2609 1.0550 Frc consts -- 0.7883 0.7296 0.6152 IR Inten -- 0.0000 14.7941 39.2617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.00 0.08 -0.05 0.00 -0.00 0.00 -0.02 2 6 -0.10 -0.06 0.00 -0.03 0.04 -0.00 0.00 0.00 -0.04 3 6 0.10 0.06 0.00 -0.03 0.04 0.00 -0.00 -0.00 -0.04 4 6 0.07 -0.13 -0.00 0.08 -0.05 -0.00 0.00 -0.00 -0.02 5 1 -0.16 -0.36 0.03 -0.16 -0.27 0.04 0.01 0.12 0.03 6 1 -0.10 0.28 0.00 -0.08 0.35 0.00 0.00 0.00 0.02 7 1 -0.16 -0.36 -0.03 -0.16 -0.27 -0.04 -0.01 -0.12 0.03 8 1 0.01 0.24 -0.00 -0.19 0.35 -0.00 -0.00 0.00 0.68 9 1 -0.01 -0.24 -0.00 -0.19 0.35 0.00 0.00 -0.00 0.68 10 1 0.16 0.36 -0.03 -0.16 -0.27 0.04 0.01 0.12 0.03 11 1 0.16 0.36 0.03 -0.16 -0.27 -0.04 -0.01 -0.12 0.03 12 1 0.10 -0.28 0.00 -0.08 0.35 -0.00 -0.00 -0.00 0.02 10 11 12 AU BU BG Frequencies -- 1070.2158 1070.5807 1071.8770 Red. masses -- 1.4408 3.2778 1.6192 Frc consts -- 0.9723 2.2135 1.0961 IR Inten -- 1.5288 3.1245 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 -0.06 -0.20 -0.00 0.00 0.00 -0.11 2 6 -0.00 -0.00 0.08 0.03 0.25 0.00 -0.00 -0.00 0.13 3 6 0.00 0.00 0.08 0.03 0.25 -0.00 -0.00 -0.00 -0.13 4 6 -0.00 -0.00 -0.11 -0.06 -0.20 0.00 0.00 0.00 0.11 5 1 -0.06 0.43 0.13 0.09 -0.09 -0.04 0.06 -0.39 -0.12 6 1 0.00 -0.00 0.23 0.09 -0.57 -0.00 -0.00 0.00 -0.22 7 1 0.06 -0.43 0.13 0.09 -0.09 0.04 -0.06 0.39 -0.12 8 1 0.00 0.00 -0.15 0.09 0.15 0.00 -0.00 -0.00 0.28 9 1 -0.00 -0.00 -0.15 0.09 0.15 -0.00 -0.00 -0.00 -0.28 10 1 -0.06 0.43 0.13 0.09 -0.09 -0.04 -0.06 0.39 0.12 11 1 0.06 -0.43 0.13 0.09 -0.09 0.04 0.06 -0.39 0.12 12 1 -0.00 0.00 0.23 0.09 -0.57 0.00 -0.00 0.00 0.22 13 14 15 AG BU AG Frequencies -- 1167.3397 1334.8836 1337.3083 Red. masses -- 2.0055 1.2790 1.2749 Frc consts -- 1.6102 1.3428 1.3434 IR Inten -- 0.0000 4.9216 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.00 -0.06 -0.00 -0.00 0.00 0.01 -0.00 2 6 0.09 0.14 0.00 0.07 -0.06 0.00 0.10 0.03 0.00 3 6 -0.09 -0.14 0.00 0.07 -0.06 -0.00 -0.10 -0.03 0.00 4 6 0.12 0.07 -0.00 -0.06 -0.00 0.00 -0.00 -0.01 -0.00 5 1 -0.14 -0.10 0.07 0.12 0.14 -0.05 -0.03 0.04 0.03 6 1 -0.08 0.54 -0.00 -0.02 -0.08 0.00 -0.01 0.01 0.00 7 1 -0.14 -0.10 -0.07 0.12 0.14 0.05 -0.03 0.04 -0.03 8 1 -0.01 -0.29 -0.00 -0.25 0.59 0.00 -0.40 0.57 -0.00 9 1 0.01 0.29 -0.00 -0.25 0.59 -0.00 0.40 -0.57 -0.00 10 1 0.14 0.10 -0.07 0.12 0.14 -0.05 0.03 -0.04 -0.03 11 1 0.14 0.10 0.07 0.12 0.14 0.05 0.03 -0.04 0.03 12 1 0.08 -0.54 -0.00 -0.02 -0.08 -0.00 0.01 -0.01 0.00 16 17 18 BU AG AU Frequencies -- 1414.6165 1416.1412 1479.4933 Red. masses -- 1.2642 1.2454 1.0433 Frc consts -- 1.4906 1.4715 1.3456 IR Inten -- 4.2361 0.0000 14.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.00 0.10 0.00 -0.00 0.00 -0.04 2 6 -0.01 0.02 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 3 6 -0.01 0.02 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.01 4 6 0.01 -0.11 -0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.04 5 1 0.03 0.37 0.18 0.07 0.38 0.16 -0.27 -0.22 0.03 6 1 -0.16 0.35 0.00 -0.16 0.34 -0.00 0.00 -0.00 0.50 7 1 0.03 0.37 -0.18 0.07 0.38 -0.16 0.27 0.22 0.03 8 1 0.03 -0.06 0.00 0.04 -0.02 0.00 0.00 -0.00 0.04 9 1 0.03 -0.06 -0.00 -0.04 0.02 0.00 -0.00 0.00 0.04 10 1 0.03 0.37 0.18 -0.07 -0.38 -0.16 -0.27 -0.22 0.03 11 1 0.03 0.37 -0.18 -0.07 -0.38 0.16 0.27 0.22 0.03 12 1 -0.16 0.35 -0.00 0.16 -0.34 -0.00 -0.00 0.00 0.50 19 20 21 BG AG BU Frequencies -- 1480.0661 1489.5498 1497.7581 Red. masses -- 1.0444 1.0606 1.0442 Frc consts -- 1.3480 1.3865 1.3802 IR Inten -- 0.0000 0.0000 21.1956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.04 0.00 -0.00 -0.03 -0.01 0.00 2 6 0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.02 0.01 0.00 3 6 0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.02 0.01 -0.00 4 6 0.00 0.00 -0.04 -0.04 -0.00 -0.00 -0.03 -0.01 -0.00 5 1 -0.27 -0.22 0.04 0.35 -0.10 -0.26 0.34 -0.11 -0.25 6 1 0.00 -0.00 0.50 -0.13 0.26 0.00 -0.14 0.29 0.00 7 1 0.27 0.22 0.04 0.35 -0.10 0.26 0.34 -0.11 0.25 8 1 -0.00 0.00 0.02 -0.03 0.05 0.00 0.03 -0.08 0.00 9 1 -0.00 0.00 -0.02 0.03 -0.05 0.00 0.03 -0.08 -0.00 10 1 0.27 0.22 -0.04 -0.35 0.10 0.26 0.34 -0.11 -0.25 11 1 -0.27 -0.22 -0.04 -0.35 0.10 -0.26 0.34 -0.11 0.25 12 1 0.00 -0.00 -0.50 0.13 -0.26 0.00 -0.14 0.29 -0.00 22 23 24 AG BU AG Frequencies -- 1732.6545 3009.3778 3009.6713 Red. masses -- 5.4880 1.0368 1.0366 Frc consts -- 9.7071 5.5323 5.5324 IR Inten -- 0.0000 70.9394 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 -0.01 0.03 -0.00 0.01 -0.03 0.00 2 6 -0.31 0.32 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.31 -0.32 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.03 0.05 -0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 5 1 -0.06 0.15 0.07 0.21 -0.15 0.37 0.21 -0.15 0.37 6 1 0.06 -0.16 0.00 -0.29 -0.10 -0.00 -0.28 -0.10 0.00 7 1 -0.06 0.15 -0.07 0.21 -0.15 -0.37 0.21 -0.15 -0.37 8 1 -0.01 0.45 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 9 1 0.01 -0.45 0.00 -0.00 0.00 0.00 0.03 0.01 0.00 10 1 0.06 -0.15 -0.07 0.21 -0.15 0.37 -0.21 0.15 -0.37 11 1 0.06 -0.15 0.07 0.21 -0.15 -0.37 -0.21 0.15 0.37 12 1 -0.06 0.16 0.00 -0.29 -0.10 0.00 0.28 0.10 0.00 25 26 27 AU BG BU Frequencies -- 3048.4622 3049.1167 3082.9015 Red. masses -- 1.0993 1.0995 1.0979 Frc consts -- 6.0193 6.0225 6.1477 IR Inten -- 42.2205 0.0000 19.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.00 0.00 0.06 -0.06 -0.01 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 4 6 -0.00 -0.00 -0.06 -0.00 0.00 -0.06 -0.06 -0.01 0.00 5 1 0.24 -0.18 0.39 0.24 -0.18 0.39 0.08 -0.07 0.16 6 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.56 0.22 0.00 7 1 -0.24 0.18 0.39 -0.24 0.18 0.39 0.08 -0.07 -0.16 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.22 -0.11 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.22 -0.11 0.00 10 1 0.24 -0.18 0.39 -0.24 0.18 -0.39 0.08 -0.07 0.16 11 1 -0.24 0.18 0.39 0.24 -0.18 -0.39 0.08 -0.07 -0.16 12 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.56 0.22 -0.00 28 29 30 AG AG BU Frequencies -- 3084.4647 3105.0090 3114.8525 Red. masses -- 1.0972 1.0924 1.0876 Frc consts -- 6.1503 6.2053 6.2173 IR Inten -- 0.0000 0.0000 71.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 2 6 -0.02 -0.01 0.00 0.05 0.02 -0.00 -0.05 -0.02 0.00 3 6 0.02 0.01 0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 4 6 -0.06 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 5 1 0.08 -0.07 0.15 0.04 -0.04 0.07 0.03 -0.03 0.06 6 1 0.56 0.22 0.00 0.20 0.08 -0.00 0.20 0.08 0.00 7 1 0.08 -0.07 -0.15 0.04 -0.04 -0.07 0.03 -0.03 -0.06 8 1 -0.23 -0.11 -0.00 0.59 0.29 0.00 0.59 0.29 0.00 9 1 0.23 0.11 -0.00 -0.59 -0.29 0.00 0.59 0.29 -0.00 10 1 -0.08 0.07 -0.15 -0.04 0.04 -0.07 0.03 -0.03 0.06 11 1 -0.08 0.07 0.15 -0.04 0.04 0.07 0.03 -0.03 -0.06 12 1 -0.56 -0.22 0.00 -0.20 -0.08 -0.00 0.20 0.08 -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 -- 51.563092 484.711414 514.077706 X -0.320413 0.947278 0.000000 Y 0.947278 0.320413 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.67977 0.17869 0.16848 Rotational constants (GHZ): 35.00064 3.72333 3.51064 Zero-point vibrational energy 281890.5 (Joules/Mol) 67.37343 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.47 332.53 352.93 407.47 722.81 (Kelvin) 1095.40 1258.41 1425.85 1431.31 1539.80 1540.33 1542.19 1679.54 1920.60 1924.09 2035.32 2037.51 2128.66 2129.48 2143.13 2154.94 2492.90 4329.82 4330.25 4386.06 4387.00 4435.61 4437.86 4467.42 4481.58 Zero-point correction= 0.107366 (Hartree/Particle) Thermal correction to Energy= 0.112850 Thermal correction to Enthalpy= 0.113794 Thermal correction to Gibbs Free Energy= 0.080624 Sum of electronic and zero-point Energies= -157.171251 Sum of electronic and thermal Energies= -157.165768 Sum of electronic and thermal Enthalpies= -157.164823 Sum of electronic and thermal Free Energies= -157.197993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.814 18.322 69.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.689 Vibrational 69.037 12.361 9.128 Vibration 1 0.629 1.869 2.347 Vibration 2 0.653 1.793 1.870 Vibration 3 0.660 1.771 1.764 Vibration 4 0.682 1.705 1.514 Vibration 5 0.858 1.245 0.652 Q Log10(Q) Ln(Q) Total Bot 0.823015D-37 -37.084592 -85.390429 Total V=0 0.199747D+13 12.300481 28.322904 Vib (Bot) 0.245868D-48 -48.609297 -111.927043 Vib (Bot) 1 0.112743D+01 0.052091 0.119944 Vib (Bot) 2 0.851773D+00 -0.069676 -0.160435 Vib (Bot) 3 0.797407D+00 -0.098320 -0.226389 Vib (Bot) 4 0.677719D+00 -0.168951 -0.389023 Vib (Bot) 5 0.326460D+00 -0.486170 -1.119448 Vib (V=0) 0.596727D+01 0.775776 1.786290 Vib (V=0) 1 0.173333D+01 0.238882 0.550045 Vib (V=0) 2 0.148768D+01 0.172510 0.397220 Vib (V=0) 3 0.144120D+01 0.158724 0.365477 Vib (V=0) 4 0.134220D+01 0.127818 0.294311 Vib (V=0) 5 0.109714D+01 0.040262 0.092707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.202881D+05 4.307241 9.917789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000832 0.000000000 -0.000006559 2 6 -0.000001529 -0.000000000 -0.000000965 3 6 0.000001529 0.000000000 0.000000965 4 6 -0.000000832 -0.000000000 0.000006559 5 1 -0.000001190 0.000000793 -0.000003490 6 1 -0.000001808 -0.000000000 0.000000487 7 1 -0.000001190 -0.000000793 -0.000003490 8 1 -0.000001815 -0.000000000 0.000003709 9 1 0.000001815 0.000000000 -0.000003709 10 1 0.000001190 -0.000000793 0.000003490 11 1 0.000001190 0.000000793 0.000003490 12 1 0.000001808 0.000000000 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000002309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005072 RMS 0.000002329 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 --- 0.00228 0.00238 0.01675 0.02111 0.03076 Eigenvalues --- 0.05601 0.05758 0.05771 0.05816 0.11019 Eigenvalues --- 0.11721 0.12109 0.12245 0.13392 0.13987 Eigenvalues --- 0.14683 0.14859 0.17713 0.18443 0.30728 Eigenvalues --- 0.31330 0.32378 0.32414 0.33099 0.33278 Eigenvalues --- 0.34059 0.34230 0.34328 0.34540 0.61619 Angle between quadratic step and forces= 17.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.10D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83311 -0.00000 0.00000 0.00000 0.00000 2.83311 R2 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R3 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R4 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R5 2.51231 0.00000 0.00000 -0.00000 -0.00000 2.51231 R6 2.05838 -0.00000 0.00000 -0.00001 -0.00001 2.05837 R7 2.83311 -0.00000 0.00000 0.00000 0.00000 2.83311 R8 2.05838 -0.00000 0.00000 -0.00001 -0.00001 2.05837 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R11 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 A1 1.94123 -0.00001 0.00000 -0.00004 -0.00004 1.94119 A2 1.94123 -0.00001 0.00000 -0.00004 -0.00004 1.94119 A3 1.94577 0.00000 0.00000 0.00002 0.00002 1.94579 A4 1.86089 0.00000 0.00000 0.00003 0.00003 1.86092 A5 1.88566 0.00000 0.00000 0.00002 0.00002 1.88568 A6 1.88566 0.00000 0.00000 0.00002 0.00002 1.88568 A7 2.18726 0.00000 0.00000 0.00003 0.00003 2.18728 A8 2.02714 -0.00000 0.00000 -0.00003 -0.00003 2.02711 A9 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A10 2.18726 0.00000 0.00000 0.00003 0.00003 2.18728 A11 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A12 2.02714 -0.00000 0.00000 -0.00003 -0.00003 2.02711 A13 1.94123 -0.00001 0.00000 -0.00004 -0.00004 1.94119 A14 1.94577 0.00000 0.00000 0.00002 0.00002 1.94579 A15 1.94123 -0.00001 0.00000 -0.00004 -0.00004 1.94119 A16 1.88566 0.00000 0.00000 0.00002 0.00002 1.88568 A17 1.86089 0.00000 0.00000 0.00003 0.00003 1.86092 A18 1.88566 0.00000 0.00000 0.00002 0.00002 1.88568 D1 2.10586 0.00000 0.00000 0.00001 0.00001 2.10587 D2 -1.03573 0.00000 0.00000 0.00001 0.00001 -1.03573 D3 -2.10586 -0.00000 0.00000 -0.00001 -0.00001 -2.10587 D4 1.03573 -0.00000 0.00000 -0.00001 -0.00001 1.03573 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 D11 -2.10586 -0.00000 0.00000 -0.00001 -0.00001 -2.10587 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 2.10586 0.00000 0.00000 0.00001 0.00001 2.10587 D14 1.03573 -0.00000 0.00000 -0.00001 -0.00001 1.03573 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -1.03573 0.00000 0.00000 0.00001 0.00001 -1.03573 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-9.125616D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,10) 1.095 -DE/DX = 0.0 ! ! R3 R(1,11) 1.095 -DE/DX = 0.0 ! ! R4 R(1,12) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3295 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4992 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(4,5) 1.095 -DE/DX = 0.0 ! ! R10 R(4,6) 1.092 -DE/DX = 0.0 ! ! R11 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.2246 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.2246 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.4844 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.6212 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.0406 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.0406 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3206 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.1468 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.5326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3206 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5326 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.1468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2246 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.4844 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2246 -DE/DX = 0.0 ! ! A16 A(5,4,6) 108.0406 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.6212 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.0406 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 120.6568 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -59.3432 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -120.6568 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 59.3432 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.6568 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.6568 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 59.3432 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -59.3432 -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 0.516497D+02 0.765370D+01 0.851589D+01 aniso 0.267940D+02 0.397045D+01 0.441773D+01 xx 0.521438D+02 0.772692D+01 0.859735D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.397869D+02 0.589581D+01 0.655997D+01 zx 0.102077D+02 0.151262D+01 0.168302D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.630184D+02 0.933836D+01 0.103903D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\17-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 trans-2-butene C2h\\0,1\C,0.,0.0000000056,0.\C,0.,-0.0 000000072,1.499216008\C,1.0847431582,-0.0000000073,2.2678431096\C,1.08 47431582,-0.00000002,3.7670591176\H,1.6051828159,0.878028754,4.1634588 985\H,0.0686571397,-0.0000000295,4.1669866094\H,1.6051828263,-0.878028 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Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 3 minutes 31.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 21:24:40 2026.