Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417769/Gau-28598.inp" -scrdir="/scratch/webmo-13362/417769/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28599. 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 30-Sep-2019 ****************************************** -------------------------------------------- #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 trans-2-butene ------------------- 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 2 A6 1 D5 0 H 2 B8 3 A7 4 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 1.50527 B2 1.34184 B3 1.50527 B4 1.1138 B5 1.11378 B6 1.1138 B7 1.1032 B8 1.1032 B9 1.11378 B10 1.1138 B11 1.1138 A1 123.90597 A2 123.90597 A3 110.04306 A4 112.4439 A5 110.04306 A6 119.42561 A7 119.42561 A8 112.4439 A9 110.04306 A10 110.04306 D1 180. D2 -120.26489 D3 0. D4 120.26489 D5 0. D6 0. D7 0. D8 120.26489 D9 -120.26489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,10) 1.1138 estimate D2E/DX2 ! ! R3 R(1,11) 1.1138 estimate D2E/DX2 ! ! R4 R(1,12) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3418 estimate D2E/DX2 ! ! R6 R(2,9) 1.1032 estimate D2E/DX2 ! ! R7 R(3,4) 1.5053 estimate D2E/DX2 ! ! R8 R(3,8) 1.1032 estimate D2E/DX2 ! ! R9 R(4,5) 1.1138 estimate D2E/DX2 ! ! R10 R(4,6) 1.1138 estimate D2E/DX2 ! ! R11 R(4,7) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,10) 112.4439 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.0431 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.0431 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.8643 estimate D2E/DX2 ! ! A5 A(10,1,12) 107.8643 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.4648 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.906 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.6684 estimate D2E/DX2 ! ! A9 A(3,2,9) 119.4256 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.906 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.4256 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.6684 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.0431 estimate D2E/DX2 ! ! A14 A(3,4,6) 112.4439 estimate D2E/DX2 ! ! A15 A(3,4,7) 110.0431 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.8643 estimate D2E/DX2 ! ! A17 A(5,4,7) 108.4648 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.8643 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 120.2649 estimate D2E/DX2 ! ! D4 D(11,1,2,9) -59.7351 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -120.2649 estimate D2E/DX2 ! ! D6 D(12,1,2,9) 59.7351 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) -120.2649 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 120.2649 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 59.7351 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -59.7351 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 1.505267 3 6 0 1.113668 0.000000 2.253789 4 6 0 1.113668 0.000000 3.759056 5 1 0 1.641026 0.903735 4.140786 6 1 0 0.084253 0.000000 4.184273 7 1 0 1.641026 -0.903735 4.140786 8 1 0 2.099507 -0.000000 1.758645 9 1 0 -0.985839 0.000000 2.000411 10 1 0 1.029415 0.000000 -0.425217 11 1 0 -0.527357 -0.903735 -0.381730 12 1 0 -0.527357 0.903735 -0.381730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505267 0.000000 3 C 2.513926 1.341843 0.000000 4 C 3.920556 2.513926 1.505267 0.000000 5 H 4.544867 3.233522 2.157684 1.113804 0.000000 6 H 4.185122 2.680331 2.187799 1.113780 1.800602 7 H 4.544867 3.233522 2.157684 1.113804 1.807469 8 H 2.738752 2.114741 1.103198 2.230140 2.588733 9 H 2.230140 1.103198 2.114741 2.738752 3.506901 10 H 1.113780 2.187799 2.680331 4.185122 4.694592 11 H 1.113804 2.157684 3.233522 4.544867 5.331227 12 H 1.113804 2.157684 3.233522 4.544867 5.015480 6 7 8 9 10 6 H 0.000000 7 H 1.800602 0.000000 8 H 3.153557 2.588733 0.000000 9 H 2.431944 3.506901 3.094804 0.000000 10 H 4.705394 4.694592 2.431944 3.153557 0.000000 11 H 4.694592 5.015480 3.506901 2.588733 1.800602 12 H 4.694592 5.331227 3.506901 2.588733 1.800602 11 12 11 H 0.000000 12 H 1.807469 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 -0.333416 -1.931715 0.000000 2 6 0 0.333416 -0.582211 0.000000 3 6 0 -0.333416 0.582211 -0.000000 4 6 0 0.333416 1.931715 -0.000000 5 1 0 0.029735 2.507564 0.903735 6 1 0 1.444680 1.856901 0.000000 7 1 0 0.029735 2.507564 -0.903735 8 1 0 -1.436591 0.575029 0.000000 9 1 0 1.436591 -0.575029 -0.000000 10 1 0 -1.444680 -1.856901 0.000000 11 1 0 -0.029735 -2.507564 -0.903735 12 1 0 -0.029735 -2.507564 0.903735 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3698703 3.7214039 3.5007499 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.0468873601 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= 3.73D-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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. 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) = -157.225136393 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18170 -10.18170 -10.18018 -10.17936 -0.78716 Alpha occ. eigenvalues -- -0.71810 -0.63143 -0.53844 -0.43295 -0.43170 Alpha occ. eigenvalues -- -0.41067 -0.39762 -0.36693 -0.34968 -0.33609 Alpha occ. eigenvalues -- -0.23379 Alpha virt. eigenvalues -- 0.03518 0.11625 0.11886 0.12263 0.16831 Alpha virt. eigenvalues -- 0.17364 0.17895 0.17992 0.18102 0.24749 Alpha virt. eigenvalues -- 0.30410 0.42426 0.50723 0.51926 0.54334 Alpha virt. eigenvalues -- 0.56767 0.58787 0.62076 0.67419 0.70798 Alpha virt. eigenvalues -- 0.72464 0.74049 0.76985 0.78076 0.85979 Alpha virt. eigenvalues -- 0.87400 0.87797 0.88895 0.91435 0.92625 Alpha virt. eigenvalues -- 0.93950 0.94604 1.15544 1.21604 1.26956 Alpha virt. eigenvalues -- 1.37813 1.41540 1.46758 1.65073 1.76086 Alpha virt. eigenvalues -- 1.81448 1.85984 1.93542 1.93762 2.04433 Alpha virt. eigenvalues -- 2.10364 2.19082 2.25630 2.28726 2.29176 Alpha virt. eigenvalues -- 2.34638 2.40217 2.46268 2.65547 2.82572 Alpha virt. eigenvalues -- 2.92293 4.10734 4.18430 4.31231 4.43888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100545 0.369918 -0.029990 0.006072 -0.000176 0.000109 2 C 0.369918 4.815936 0.716117 -0.029990 -0.000767 -0.005597 3 C -0.029990 0.716117 4.815936 0.369918 -0.032765 -0.034608 4 C 0.006072 -0.029990 0.369918 5.100545 0.364888 0.372034 5 H -0.000176 -0.000767 -0.032765 0.364888 0.581878 -0.028568 6 H 0.000109 -0.005597 -0.034608 0.372034 -0.028568 0.566299 7 H -0.000176 -0.000767 -0.032765 0.364888 -0.033725 -0.028568 8 H -0.012166 -0.043648 0.362908 -0.056190 -0.000507 0.004299 9 H -0.056190 0.362908 -0.043648 -0.012166 0.000195 0.007010 10 H 0.372034 -0.034608 -0.005597 0.000109 -0.000001 0.000016 11 H 0.364888 -0.032765 -0.000767 -0.000176 -0.000005 -0.000001 12 H 0.364888 -0.032765 -0.000767 -0.000176 0.000022 -0.000001 7 8 9 10 11 12 1 C -0.000176 -0.012166 -0.056190 0.372034 0.364888 0.364888 2 C -0.000767 -0.043648 0.362908 -0.034608 -0.032765 -0.032765 3 C -0.032765 0.362908 -0.043648 -0.005597 -0.000767 -0.000767 4 C 0.364888 -0.056190 -0.012166 0.000109 -0.000176 -0.000176 5 H -0.033725 -0.000507 0.000195 -0.000001 -0.000005 0.000022 6 H -0.028568 0.004299 0.007010 0.000016 -0.000001 -0.000001 7 H 0.581878 -0.000507 0.000195 -0.000001 0.000022 -0.000005 8 H -0.000507 0.614824 0.006496 0.007010 0.000195 0.000195 9 H 0.000195 0.006496 0.614824 0.004299 -0.000507 -0.000507 10 H -0.000001 0.007010 0.004299 0.566299 -0.028568 -0.028568 11 H 0.000022 0.000195 -0.000507 -0.028568 0.581878 -0.033725 12 H -0.000005 0.000195 -0.000507 -0.028568 -0.033725 0.581878 Mulliken charges: 1 1 C -0.479756 2 C -0.083972 3 C -0.083972 4 C -0.479756 5 H 0.149531 6 H 0.147576 7 H 0.149531 8 H 0.117092 9 H 0.117092 10 H 0.147576 11 H 0.149531 12 H 0.149531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033120 2 C 0.033120 3 C 0.033120 4 C -0.033120 Electronic spatial extent (au): = 400.4957 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= -25.3901 YY= -25.5802 ZZ= -27.5864 XY= -0.3069 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7954 YY= 0.6054 ZZ= -1.4008 XY= -0.3069 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= -73.0476 YYYY= -437.5586 ZZZZ= -42.6596 XXXY= -22.2054 XXXZ= 0.0000 YYYX= -26.9769 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -85.6039 XXZZ= -21.4838 YYZZ= -74.1309 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -9.0684 N-N= 1.150468873601D+02 E-N=-5.929310191127D+02 KE= 1.554281361616D+02 Symmetry AG KE= 7.642033013642D+01 Symmetry BG KE= 1.901083503857D+00 Symmetry AU KE= 4.089922853296D+00 Symmetry BU KE= 7.301679966804D+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 -0.001634351 -0.000000000 -0.005670151 2 6 0.007248723 -0.000000000 0.001118155 3 6 -0.007248723 0.000000000 -0.001118155 4 6 0.001634351 0.000000000 0.005670151 5 1 -0.003283276 -0.009631903 -0.000232201 6 1 0.010268189 -0.000000000 -0.005746285 7 1 -0.003283276 0.009631903 -0.000232201 8 1 -0.007203154 0.000000000 0.003437912 9 1 0.007203154 -0.000000000 -0.003437912 10 1 -0.010268189 0.000000000 0.005746285 11 1 0.003283276 0.009631903 0.000232201 12 1 0.003283276 -0.009631903 0.000232201 ------------------------------------------------------------------- Cartesian Forces: Max 0.010268189 RMS 0.005259863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011684523 RMS 0.004775309 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00696 0.00696 0.01588 0.01588 0.02858 Eigenvalues --- 0.07093 0.07093 0.07356 0.07356 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.31831 Eigenvalues --- 0.31831 0.32201 0.32201 0.32201 0.32201 Eigenvalues --- 0.32203 0.32203 0.33331 0.33331 0.56794 RFO step: Lambda=-3.62558216D-03 EMin= 6.96277899D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02232703 RMS(Int)= 0.00023271 Iteration 2 RMS(Cart)= 0.00034184 RMS(Int)= 0.00008464 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008464 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 -0.00054 0.00000 -0.00168 -0.00168 2.84286 R2 2.10474 -0.01168 0.00000 -0.03588 -0.03588 2.06886 R3 2.10478 -0.00945 0.00000 -0.02902 -0.02902 2.07577 R4 2.10478 -0.00945 0.00000 -0.02902 -0.02902 2.07577 R5 2.53572 -0.00657 0.00000 -0.01150 -0.01150 2.52422 R6 2.08474 -0.00798 0.00000 -0.02368 -0.02368 2.06106 R7 2.84454 -0.00054 0.00000 -0.00168 -0.00168 2.84286 R8 2.08474 -0.00798 0.00000 -0.02368 -0.02368 2.06106 R9 2.10478 -0.00945 0.00000 -0.02902 -0.02902 2.07577 R10 2.10474 -0.01168 0.00000 -0.03588 -0.03588 2.06886 R11 2.10478 -0.00945 0.00000 -0.02902 -0.02902 2.07577 A1 1.96252 -0.00330 0.00000 -0.01904 -0.01892 1.94359 A2 1.92061 0.00419 0.00000 0.02503 0.02497 1.94559 A3 1.92061 0.00419 0.00000 0.02503 0.02497 1.94559 A4 1.88259 -0.00036 0.00000 -0.00110 -0.00099 1.88159 A5 1.88259 -0.00036 0.00000 -0.00110 -0.00099 1.88159 A6 1.89307 -0.00465 0.00000 -0.03066 -0.03089 1.86218 A7 2.16257 0.00543 0.00000 0.02430 0.02430 2.18686 A8 2.03625 -0.00255 0.00000 -0.01112 -0.01112 2.02513 A9 2.08437 -0.00288 0.00000 -0.01317 -0.01317 2.07120 A10 2.16257 0.00543 0.00000 0.02430 0.02430 2.18686 A11 2.08437 -0.00288 0.00000 -0.01317 -0.01317 2.07120 A12 2.03625 -0.00255 0.00000 -0.01112 -0.01112 2.02513 A13 1.92061 0.00419 0.00000 0.02503 0.02497 1.94559 A14 1.96252 -0.00330 0.00000 -0.01904 -0.01892 1.94359 A15 1.92061 0.00419 0.00000 0.02503 0.02497 1.94559 A16 1.88259 -0.00036 0.00000 -0.00110 -0.00099 1.88159 A17 1.89307 -0.00465 0.00000 -0.03066 -0.03089 1.86218 A18 1.88259 -0.00036 0.00000 -0.00110 -0.00099 1.88159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09902 0.00025 0.00000 0.00328 0.00315 2.10216 D4 -1.04257 0.00025 0.00000 0.00328 0.00315 -1.03943 D5 -2.09902 -0.00025 0.00000 -0.00328 -0.00315 -2.10216 D6 1.04257 -0.00025 0.00000 -0.00328 -0.00315 1.03943 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 -2.09902 -0.00025 0.00000 -0.00328 -0.00315 -2.10216 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 2.09902 0.00025 0.00000 0.00328 0.00315 2.10216 D14 1.04257 -0.00025 0.00000 -0.00328 -0.00315 1.03943 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04257 0.00025 0.00000 0.00328 0.00315 -1.03943 Item Value Threshold Converged? Maximum Force 0.011685 0.000450 NO RMS Force 0.004775 0.000300 NO Maximum Displacement 0.042485 0.001800 NO RMS Displacement 0.022187 0.001200 NO Predicted change in Energy=-1.837949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007654 -0.000000 -0.005069 2 6 0 0.007803 0.000000 1.499229 3 6 0 1.105865 0.000000 2.259827 4 6 0 1.121323 0.000000 3.764126 5 1 0 1.643389 0.881253 4.160898 6 1 0 0.105879 0.000000 4.173327 7 1 0 1.643389 -0.881253 4.160898 8 1 0 2.080919 -0.000000 1.771134 9 1 0 -0.967250 0.000000 1.987922 10 1 0 1.007789 -0.000000 -0.414271 11 1 0 -0.529721 -0.881253 -0.401842 12 1 0 -0.529721 0.881253 -0.401842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504378 0.000000 3 C 2.523823 1.335758 0.000000 4 C 3.934644 2.523823 1.504378 0.000000 5 H 4.567038 3.245956 2.163240 1.098448 0.000000 6 H 4.179939 2.675897 2.159040 1.094793 1.772201 7 H 4.567038 3.245956 2.163240 1.098448 1.762506 8 H 2.741721 2.090871 1.090665 2.211977 2.584378 9 H 2.211977 1.090665 2.090871 2.741721 3.509112 10 H 1.094793 2.159040 2.675897 4.179939 4.702422 11 H 1.098448 2.163240 3.245956 4.567038 5.352330 12 H 1.098448 2.163240 3.245956 4.567038 5.053811 6 7 8 9 10 6 H 0.000000 7 H 1.772201 0.000000 8 H 3.109874 2.584378 0.000000 9 H 2.434667 3.509112 3.055868 0.000000 10 H 4.675415 4.702422 2.434667 3.109874 0.000000 11 H 4.702422 5.053811 3.509112 2.584378 1.772201 12 H 4.702422 5.352330 3.509112 2.584378 1.772201 11 12 11 H 0.000000 12 H 1.762506 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 0.545094 -1.890298 -0.000000 2 6 0 0.545094 -0.385920 -0.000000 3 6 0 -0.545094 0.385920 -0.000000 4 6 0 -0.545094 1.890298 -0.000000 5 1 0 -1.063057 2.292414 0.881253 6 1 0 0.474500 2.289045 0.000000 7 1 0 -1.063057 2.292414 -0.881253 8 1 0 -1.525118 -0.092728 0.000000 9 1 0 1.525118 0.092728 0.000000 10 1 0 -0.474500 -2.289045 0.000000 11 1 0 1.063057 -2.292414 -0.881253 12 1 0 1.063057 -2.292414 0.881253 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7935837 3.6944997 3.4840301 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.4687734897 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= 3.63D-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-13362/417769/Gau-28599.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.974879 -0.000000 0.000000 -0.222734 Ang= -25.74 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. 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) = -157.226897812 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0105 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 0.000640224 0.000000000 0.001077950 2 6 0.000604339 -0.000000000 -0.001129556 3 6 -0.000604339 0.000000000 0.001129556 4 6 -0.000640224 -0.000000000 -0.001077950 5 1 0.000335697 -0.000025619 -0.000156791 6 1 -0.000518088 0.000000000 0.000225454 7 1 0.000335697 0.000025619 -0.000156791 8 1 0.000819297 -0.000000000 -0.000488511 9 1 -0.000819297 0.000000000 0.000488511 10 1 0.000518088 -0.000000000 -0.000225454 11 1 -0.000335697 0.000025619 0.000156791 12 1 -0.000335697 -0.000025619 0.000156791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129556 RMS 0.000511967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171605 RMS 0.000387953 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-03 DEPred=-1.84D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5724D-01 Trust test= 9.58D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.00696 0.01586 0.01586 0.02858 Eigenvalues --- 0.07086 0.07086 0.07096 0.07134 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16314 0.22000 0.22175 0.30981 Eigenvalues --- 0.31831 0.32172 0.32201 0.32201 0.32201 Eigenvalues --- 0.32203 0.32695 0.33331 0.34947 0.56584 RFO step: Lambda=-2.18022075D-05 EMin= 6.96277899D-03 Quartic linear search produced a step of -0.03626. Iteration 1 RMS(Cart)= 0.00255973 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 8.06D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84286 -0.00117 0.00006 -0.00362 -0.00356 2.83930 R2 2.06886 0.00056 0.00130 0.00012 0.00143 2.07028 R3 2.07577 0.00008 0.00105 -0.00102 0.00003 2.07580 R4 2.07577 0.00008 0.00105 -0.00102 0.00003 2.07580 R5 2.52422 -0.00052 0.00042 -0.00138 -0.00096 2.52326 R6 2.06106 0.00095 0.00086 0.00172 0.00258 2.06364 R7 2.84286 -0.00117 0.00006 -0.00362 -0.00356 2.83930 R8 2.06106 0.00095 0.00086 0.00172 0.00258 2.06364 R9 2.07577 0.00008 0.00105 -0.00102 0.00003 2.07580 R10 2.06886 0.00056 0.00130 0.00012 0.00143 2.07028 R11 2.07577 0.00008 0.00105 -0.00102 0.00003 2.07580 A1 1.94359 0.00025 0.00069 0.00168 0.00237 1.94596 A2 1.94559 -0.00031 -0.00091 -0.00126 -0.00216 1.94342 A3 1.94559 -0.00031 -0.00091 -0.00126 -0.00216 1.94342 A4 1.88159 0.00020 0.00004 0.00212 0.00215 1.88375 A5 1.88159 0.00020 0.00004 0.00212 0.00215 1.88375 A6 1.86218 -0.00001 0.00112 -0.00341 -0.00229 1.85989 A7 2.18686 -0.00028 -0.00088 -0.00017 -0.00105 2.18582 A8 2.02513 0.00021 0.00040 0.00056 0.00097 2.02609 A9 2.07120 0.00007 0.00048 -0.00040 0.00008 2.07128 A10 2.18686 -0.00028 -0.00088 -0.00017 -0.00105 2.18582 A11 2.07120 0.00007 0.00048 -0.00040 0.00008 2.07128 A12 2.02513 0.00021 0.00040 0.00056 0.00097 2.02609 A13 1.94559 -0.00031 -0.00091 -0.00126 -0.00216 1.94342 A14 1.94359 0.00025 0.00069 0.00168 0.00237 1.94596 A15 1.94559 -0.00031 -0.00091 -0.00126 -0.00216 1.94342 A16 1.88159 0.00020 0.00004 0.00212 0.00215 1.88375 A17 1.86218 -0.00001 0.00112 -0.00341 -0.00229 1.85989 A18 1.88159 0.00020 0.00004 0.00212 0.00215 1.88375 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 2.10216 0.00021 -0.00011 0.00300 0.00289 2.10505 D4 -1.03943 0.00021 -0.00011 0.00300 0.00289 -1.03654 D5 -2.10216 -0.00021 0.00011 -0.00300 -0.00289 -2.10505 D6 1.03943 -0.00021 0.00011 -0.00300 -0.00289 1.03654 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 -2.10216 -0.00021 0.00011 -0.00300 -0.00289 -2.10505 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10216 0.00021 -0.00011 0.00300 0.00289 2.10505 D14 1.03943 -0.00021 0.00011 -0.00300 -0.00289 1.03654 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -1.03943 0.00021 -0.00011 0.00300 0.00289 -1.03654 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.006540 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy=-1.348655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005439 -0.000000 -0.003180 2 6 0 0.008096 0.000000 1.499253 3 6 0 1.105572 0.000000 2.259803 4 6 0 1.119107 0.000000 3.762237 5 1 0 1.643642 0.880516 4.157437 6 1 0 0.103415 0.000000 4.172836 7 1 0 1.643642 -0.880516 4.157437 8 1 0 2.081992 -0.000000 1.770791 9 1 0 -0.968324 0.000000 1.988265 10 1 0 1.010254 -0.000000 -0.413780 11 1 0 -0.529974 -0.880516 -0.398381 12 1 0 -0.529974 0.880516 -0.398381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502494 0.000000 3 C 2.521000 1.335249 0.000000 4 C 3.929754 2.521000 1.502494 0.000000 5 H 4.561306 3.242879 2.160056 1.098467 0.000000 6 H 4.177435 2.675282 2.159633 1.095547 1.774217 7 H 4.561306 3.242879 2.160056 1.098467 1.761032 8 H 2.739406 2.091597 1.092030 2.212013 2.581383 9 H 2.212013 1.092030 2.091597 2.739406 3.507561 10 H 1.095547 2.159633 2.675282 4.177435 4.698140 11 H 1.098467 2.160056 3.242879 4.561306 5.346150 12 H 1.098467 2.160056 3.242879 4.561306 5.047780 6 7 8 9 10 6 H 0.000000 7 H 1.774217 0.000000 8 H 3.112007 2.581383 0.000000 9 H 2.433305 3.507561 3.058059 0.000000 10 H 4.675404 4.698140 2.433305 3.112007 0.000000 11 H 4.698140 5.047780 3.507561 2.581383 1.774217 12 H 4.698140 5.346150 3.507561 2.581383 1.774217 11 12 11 H 0.000000 12 H 1.761032 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 0.545290 -1.887697 -0.000000 2 6 0 0.545290 -0.385203 -0.000000 3 6 0 -0.545290 0.385203 -0.000000 4 6 0 -0.545290 1.887697 -0.000000 5 1 0 -1.066244 2.287607 0.880516 6 1 0 0.474060 2.289131 0.000000 7 1 0 -1.066244 2.287607 -0.880516 8 1 0 -1.526076 -0.094993 -0.000000 9 1 0 1.526076 0.094993 0.000000 10 1 0 -0.474060 -2.289131 0.000000 11 1 0 1.066244 -2.287607 -0.880516 12 1 0 1.066244 -2.287607 0.880516 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7550251 3.7031665 3.4910954 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5359281702 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= 3.61D-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-13362/417769/Gau-28599.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000461 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. 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) = -157.226911314 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0105 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 0.000169441 -0.000000000 0.000188968 2 6 -0.000031406 -0.000000000 -0.000363042 3 6 0.000031406 0.000000000 0.000363042 4 6 -0.000169441 -0.000000000 -0.000188968 5 1 0.000100381 0.000077916 0.000083623 6 1 0.000025015 -0.000000000 0.000004516 7 1 0.000100381 -0.000077916 0.000083623 8 1 0.000024026 -0.000000000 -0.000040167 9 1 -0.000024026 0.000000000 0.000040167 10 1 -0.000025015 0.000000000 -0.000004516 11 1 -0.000100381 -0.000077916 -0.000083623 12 1 -0.000100381 0.000077916 -0.000083623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363042 RMS 0.000116981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267240 RMS 0.000072086 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-05 DEPred=-1.35D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 6.0080D-01 3.9490D-02 Trust test= 1.00D+00 RLast= 1.32D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 Eigenvalues --- 0.00696 0.00696 0.01585 0.01585 0.02858 Eigenvalues --- 0.06567 0.07070 0.07070 0.07164 0.15941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16607 0.22000 0.22635 0.30989 Eigenvalues --- 0.31831 0.32087 0.32201 0.32201 0.32201 Eigenvalues --- 0.32203 0.32845 0.33331 0.35271 0.58305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.40211669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08282 -0.08282 Iteration 1 RMS(Cart)= 0.00048771 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 6.42D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83930 -0.00002 -0.00029 0.00012 -0.00017 2.83913 R2 2.07028 -0.00002 0.00012 -0.00015 -0.00003 2.07025 R3 2.07580 0.00014 0.00000 0.00043 0.00043 2.07623 R4 2.07580 0.00014 0.00000 0.00043 0.00043 2.07623 R5 2.52326 0.00027 -0.00008 0.00052 0.00044 2.52369 R6 2.06364 0.00004 0.00021 -0.00002 0.00020 2.06383 R7 2.83930 -0.00002 -0.00029 0.00012 -0.00017 2.83913 R8 2.06364 0.00004 0.00021 -0.00002 0.00020 2.06383 R9 2.07580 0.00014 0.00000 0.00043 0.00043 2.07623 R10 2.07028 -0.00002 0.00012 -0.00015 -0.00003 2.07025 R11 2.07580 0.00014 0.00000 0.00043 0.00043 2.07623 A1 1.94596 0.00002 0.00020 0.00010 0.00030 1.94625 A2 1.94342 0.00003 -0.00018 0.00026 0.00008 1.94351 A3 1.94342 0.00003 -0.00018 0.00026 0.00008 1.94351 A4 1.88375 -0.00001 0.00018 -0.00007 0.00011 1.88386 A5 1.88375 -0.00001 0.00018 -0.00007 0.00011 1.88386 A6 1.85989 -0.00007 -0.00019 -0.00053 -0.00072 1.85916 A7 2.18582 0.00014 -0.00009 0.00069 0.00060 2.18642 A8 2.02609 -0.00004 0.00008 -0.00020 -0.00012 2.02597 A9 2.07128 -0.00010 0.00001 -0.00049 -0.00048 2.07079 A10 2.18582 0.00014 -0.00009 0.00069 0.00060 2.18642 A11 2.07128 -0.00010 0.00001 -0.00049 -0.00048 2.07079 A12 2.02609 -0.00004 0.00008 -0.00020 -0.00012 2.02597 A13 1.94342 0.00003 -0.00018 0.00026 0.00008 1.94351 A14 1.94596 0.00002 0.00020 0.00010 0.00030 1.94625 A15 1.94342 0.00003 -0.00018 0.00026 0.00008 1.94351 A16 1.88375 -0.00001 0.00018 -0.00007 0.00011 1.88386 A17 1.85989 -0.00007 -0.00019 -0.00053 -0.00072 1.85916 A18 1.88375 -0.00001 0.00018 -0.00007 0.00011 1.88386 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 2.10505 0.00002 0.00024 0.00016 0.00040 2.10545 D4 -1.03654 0.00002 0.00024 0.00016 0.00040 -1.03614 D5 -2.10505 -0.00002 -0.00024 -0.00016 -0.00040 -2.10545 D6 1.03654 -0.00002 -0.00024 -0.00016 -0.00040 1.03614 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 -2.10505 -0.00002 -0.00024 -0.00016 -0.00040 -2.10545 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 2.10505 0.00002 0.00024 0.00016 0.00040 2.10545 D14 1.03654 -0.00002 -0.00024 -0.00016 -0.00040 1.03614 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -1.03654 0.00002 0.00024 0.00016 0.00040 -1.03614 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-4.201130D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0985 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0985 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3352 -DE/DX = 0.0003 ! ! R6 R(2,9) 1.092 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5025 -DE/DX = 0.0 ! ! R8 R(3,8) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0985 -DE/DX = 0.0001 ! ! R10 R(4,6) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0985 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 111.4952 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.3499 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3499 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.9309 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.9309 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.5638 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 125.2381 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 116.0865 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.6754 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.2381 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 118.6754 -DE/DX = -0.0001 ! ! A12 A(4,3,8) 116.0865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3499 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.4952 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3499 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.9309 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.5638 -DE/DX = -0.0001 ! ! A18 A(6,4,7) 107.9309 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 120.6105 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -59.3895 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -120.6105 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 59.3895 -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) -120.6105 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.6105 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 59.3895 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -59.3895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005439 -0.000000 -0.003180 2 6 0 0.008096 0.000000 1.499253 3 6 0 1.105572 0.000000 2.259803 4 6 0 1.119107 0.000000 3.762237 5 1 0 1.643642 0.880516 4.157437 6 1 0 0.103415 0.000000 4.172836 7 1 0 1.643642 -0.880516 4.157437 8 1 0 2.081992 -0.000000 1.770791 9 1 0 -0.968324 0.000000 1.988265 10 1 0 1.010254 -0.000000 -0.413780 11 1 0 -0.529974 -0.880516 -0.398381 12 1 0 -0.529974 0.880516 -0.398381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502494 0.000000 3 C 2.521000 1.335249 0.000000 4 C 3.929754 2.521000 1.502494 0.000000 5 H 4.561306 3.242879 2.160056 1.098467 0.000000 6 H 4.177435 2.675282 2.159633 1.095547 1.774217 7 H 4.561306 3.242879 2.160056 1.098467 1.761032 8 H 2.739406 2.091597 1.092030 2.212013 2.581383 9 H 2.212013 1.092030 2.091597 2.739406 3.507561 10 H 1.095547 2.159633 2.675282 4.177435 4.698140 11 H 1.098467 2.160056 3.242879 4.561306 5.346150 12 H 1.098467 2.160056 3.242879 4.561306 5.047780 6 7 8 9 10 6 H 0.000000 7 H 1.774217 0.000000 8 H 3.112007 2.581383 0.000000 9 H 2.433305 3.507561 3.058059 0.000000 10 H 4.675404 4.698140 2.433305 3.112007 0.000000 11 H 4.698140 5.047780 3.507561 2.581383 1.774217 12 H 4.698140 5.346150 3.507561 2.581383 1.774217 11 12 11 H 0.000000 12 H 1.761032 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 0.545290 -1.887697 -0.000000 2 6 0 0.545290 -0.385203 -0.000000 3 6 0 -0.545290 0.385203 -0.000000 4 6 0 -0.545290 1.887697 -0.000000 5 1 0 -1.066244 2.287607 0.880516 6 1 0 0.474060 2.289131 0.000000 7 1 0 -1.066244 2.287607 -0.880516 8 1 0 -1.526076 -0.094993 -0.000000 9 1 0 1.526076 0.094993 0.000000 10 1 0 -0.474060 -2.289131 -0.000000 11 1 0 1.066244 -2.287607 -0.880516 12 1 0 1.066244 -2.287607 0.880516 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7550251 3.7031665 3.4910954 ********************************************************************** 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 (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17812 -10.17729 -10.17689 -10.17686 -0.78914 Alpha occ. eigenvalues -- -0.72167 -0.63720 -0.54073 -0.43720 -0.43488 Alpha occ. eigenvalues -- -0.41050 -0.39753 -0.36914 -0.35583 -0.33509 Alpha occ. eigenvalues -- -0.23503 Alpha virt. eigenvalues -- 0.03635 0.12124 0.12222 0.12656 0.17287 Alpha virt. eigenvalues -- 0.17640 0.18411 0.18612 0.18698 0.24719 Alpha virt. eigenvalues -- 0.30749 0.43276 0.50215 0.51456 0.53953 Alpha virt. eigenvalues -- 0.56568 0.58810 0.62137 0.67414 0.70397 Alpha virt. eigenvalues -- 0.72601 0.74331 0.77516 0.78686 0.86749 Alpha virt. eigenvalues -- 0.88431 0.88803 0.89553 0.92323 0.93574 Alpha virt. eigenvalues -- 0.95758 0.96470 1.16145 1.21716 1.28552 Alpha virt. eigenvalues -- 1.37887 1.41097 1.47166 1.65976 1.76342 Alpha virt. eigenvalues -- 1.80444 1.87375 1.92362 1.94850 2.05389 Alpha virt. eigenvalues -- 2.09479 2.21938 2.28019 2.29043 2.29748 Alpha virt. eigenvalues -- 2.37103 2.41729 2.47568 2.65700 2.83764 Alpha virt. eigenvalues -- 2.93774 4.11362 4.18971 4.32322 4.44514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097366 0.374152 -0.028336 0.006058 -0.000162 0.000064 2 C 0.374152 4.801817 0.723421 -0.028336 -0.000782 -0.005752 3 C -0.028336 0.723421 4.801817 0.374152 -0.030872 -0.035638 4 C 0.006058 -0.028336 0.374152 5.097366 0.367505 0.373323 5 H -0.000162 -0.000782 -0.030872 0.367505 0.578433 -0.028760 6 H 0.000064 -0.005752 -0.035638 0.373323 -0.028760 0.563175 7 H -0.000162 -0.000782 -0.030872 0.367505 -0.037412 -0.028760 8 H -0.012944 -0.045167 0.363175 -0.058906 -0.000630 0.004748 9 H -0.058906 0.363175 -0.045167 -0.012944 0.000179 0.007513 10 H 0.373323 -0.035638 -0.005752 0.000064 -0.000000 0.000019 11 H 0.367505 -0.030872 -0.000782 -0.000162 -0.000005 -0.000000 12 H 0.367505 -0.030872 -0.000782 -0.000162 0.000020 -0.000000 7 8 9 10 11 12 1 C -0.000162 -0.012944 -0.058906 0.373323 0.367505 0.367505 2 C -0.000782 -0.045167 0.363175 -0.035638 -0.030872 -0.030872 3 C -0.030872 0.363175 -0.045167 -0.005752 -0.000782 -0.000782 4 C 0.367505 -0.058906 -0.012944 0.000064 -0.000162 -0.000162 5 H -0.037412 -0.000630 0.000179 -0.000000 -0.000005 0.000020 6 H -0.028760 0.004748 0.007513 0.000019 -0.000000 -0.000000 7 H 0.578433 -0.000630 0.000179 -0.000000 0.000020 -0.000005 8 H -0.000630 0.620456 0.007237 0.007513 0.000179 0.000179 9 H 0.000179 0.007237 0.620456 0.004748 -0.000630 -0.000630 10 H -0.000000 0.007513 0.004748 0.563175 -0.028760 -0.028760 11 H 0.000020 0.000179 -0.000630 -0.028760 0.578433 -0.037412 12 H -0.000005 0.000179 -0.000630 -0.028760 -0.037412 0.578433 Mulliken charges: 1 1 C -0.485464 2 C -0.084363 3 C -0.084363 4 C -0.485464 5 H 0.152484 6 H 0.150068 7 H 0.152484 8 H 0.114790 9 H 0.114790 10 H 0.150068 11 H 0.152484 12 H 0.152484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030427 2 C 0.030427 3 C 0.030427 4 C -0.030427 Electronic spatial extent (au): = 400.3947 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= -25.1299 YY= -25.3813 ZZ= -27.5768 XY= -0.3245 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8994 YY= 0.6481 ZZ= -1.5475 XY= -0.3245 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= -105.1369 YYYY= -405.8997 ZZZZ= -41.8390 XXXY= 55.9320 XXXZ= -0.0000 YYYX= 54.7361 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -81.7856 XXZZ= -24.0439 YYZZ= -71.3129 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.4277 N-N= 1.155359281702D+02 E-N=-5.940265552024D+02 KE= 1.555996570426D+02 Symmetry AG KE= 7.649463394152D+01 Symmetry BG KE= 1.923338128584D+00 Symmetry AU KE= 4.114545266308D+00 Symmetry BU KE= 7.306713970621D+01 B after Tr= 0.000790 0.000000 -0.000234 Rot= 1.000000 -0.000000 0.000111 -0.000000 Ang= 0.01 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,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,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=1.50249445 B2=1.33524908 B3=1.50249445 B4=1.09846664 B5=1.09554723 B6=1.09846664 B7=1.09202962 B8=1.09202962 B9=1.09554723 B10=1.09846664 B11=1.09846664 A1=125.23807286 A2=125.23807286 A3=111.34986522 A4=111.49516 A5=111.34986522 A6=118.67539986 A7=118.67539986 A8=111.49516 A9=111.34986522 A10=111.34986522 D1=180. D2=-120.61048975 D3=0. D4=120.61048975 D5=0. D6=0. D7=0. D8=120.61048975 D9=-120.61048975 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H8\BESSELMAN\30-Sep-2019\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8 trans-2-butene\\0 ,1\C,-0.0054389545,-0.0000000041,-0.0031803487\C,0.0080961092,0.000000 0077,1.499253136\C,1.1055722546,0.000000004,2.2598030726\C,1.119107318 3,0.0000000158,3.7622365573\H,1.643642114,0.8805161126,4.1574372825\H, 0.1034146467,0.0000000281,4.1728362752\H,1.6436420984,-0.880516084,4.1 574372965\H,2.0819923211,-0.0000000085,1.770791258\H,-0.9683239573,0.0 000000202,1.9882649506\H,1.0102537171,-0.0000000164,-0.4137800666\H,-0 .5299737502,-0.8805161009,-0.398381074\H,-0.5299737346,0.8805160957,-0 .398381088\\Version=ES64L-G16RevC.01\State=1-AG\HF=-157.2269113\RMSD=2 .625e-09\RMSF=1.170e-04\Dipole=0.,0.,0.\Quadrupole=0.6730241,-1.150526 1,0.477502,0.,0.2395481,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 28.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:33:25 2019. 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-13362/417769/Gau-28599.chk" ------------------- C4H8 trans-2-butene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0054389545,-0.0000000041,-0.0031803487 C,0,0.0080961092,0.0000000077,1.499253136 C,0,1.1055722546,0.000000004,2.2598030726 C,0,1.1191073183,0.0000000158,3.7622365573 H,0,1.643642114,0.8805161126,4.1574372825 H,0,0.1034146467,0.0000000281,4.1728362752 H,0,1.6436420984,-0.880516084,4.1574372965 H,0,2.0819923211,-0.0000000085,1.770791258 H,0,-0.9683239573,0.0000000202,1.9882649506 H,0,1.0102537171,-0.0000000164,-0.4137800666 H,0,-0.5299737502,-0.8805161009,-0.398381074 H,0,-0.5299737346,0.8805160957,-0.398381088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0985 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0985 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.092 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5025 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.4952 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.3499 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.3499 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.9309 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 107.9309 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.5638 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2381 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.0865 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.6754 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.2381 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.6754 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.0865 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.3499 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.4952 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.3499 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.9309 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 106.5638 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.9309 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 120.6105 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) -59.3895 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -120.6105 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) 59.3895 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) -120.6105 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 120.6105 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 59.3895 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -59.3895 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 -0.005439 -0.000000 -0.003180 2 6 0 0.008096 0.000000 1.499253 3 6 0 1.105572 0.000000 2.259803 4 6 0 1.119107 0.000000 3.762237 5 1 0 1.643642 0.880516 4.157437 6 1 0 0.103415 0.000000 4.172836 7 1 0 1.643642 -0.880516 4.157437 8 1 0 2.081992 -0.000000 1.770791 9 1 0 -0.968324 0.000000 1.988265 10 1 0 1.010254 -0.000000 -0.413780 11 1 0 -0.529974 -0.880516 -0.398381 12 1 0 -0.529974 0.880516 -0.398381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502494 0.000000 3 C 2.521000 1.335249 0.000000 4 C 3.929754 2.521000 1.502494 0.000000 5 H 4.561306 3.242879 2.160056 1.098467 0.000000 6 H 4.177435 2.675282 2.159633 1.095547 1.774217 7 H 4.561306 3.242879 2.160056 1.098467 1.761032 8 H 2.739406 2.091597 1.092030 2.212013 2.581383 9 H 2.212013 1.092030 2.091597 2.739406 3.507561 10 H 1.095547 2.159633 2.675282 4.177435 4.698140 11 H 1.098467 2.160056 3.242879 4.561306 5.346150 12 H 1.098467 2.160056 3.242879 4.561306 5.047780 6 7 8 9 10 6 H 0.000000 7 H 1.774217 0.000000 8 H 3.112007 2.581383 0.000000 9 H 2.433305 3.507561 3.058059 0.000000 10 H 4.675404 4.698140 2.433305 3.112007 0.000000 11 H 4.698140 5.047780 3.507561 2.581383 1.774217 12 H 4.698140 5.346150 3.507561 2.581383 1.774217 11 12 11 H 0.000000 12 H 1.761032 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 0.545290 -1.887697 -0.000000 2 6 0 0.545290 -0.385203 -0.000000 3 6 0 -0.545290 0.385203 -0.000000 4 6 0 -0.545290 1.887697 -0.000000 5 1 0 -1.066244 2.287607 0.880516 6 1 0 0.474060 2.289131 0.000000 7 1 0 -1.066244 2.287607 -0.880516 8 1 0 -1.526076 -0.094993 0.000000 9 1 0 1.526076 0.094993 0.000000 10 1 0 -0.474060 -2.289131 0.000000 11 1 0 1.066244 -2.287607 -0.880516 12 1 0 1.066244 -2.287607 0.880516 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7550251 3.7031665 3.4910954 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5359281702 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= 3.61D-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-13362/417769/Gau-28599.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 (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. 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) = -157.226911314 A.U. after 1 cycles NFock= 1 Conv=0.20D-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=5426902. 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= 3.99D+01 4.32D+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= 7.05D+00 8.53D-01. 18 vectors produced by pass 2 Test12= 5.33D-15 5.56D-09 XBig12= 4.31D-01 1.67D-01. 18 vectors produced by pass 3 Test12= 5.33D-15 5.56D-09 XBig12= 1.89D-03 1.17D-02. 18 vectors produced by pass 4 Test12= 5.33D-15 5.56D-09 XBig12= 6.20D-06 5.78D-04. 15 vectors produced by pass 5 Test12= 5.33D-15 5.56D-09 XBig12= 6.76D-09 1.63D-05. 4 vectors produced by pass 6 Test12= 5.33D-15 5.56D-09 XBig12= 5.71D-12 4.05D-07. 1 vectors produced by pass 7 Test12= 5.33D-15 5.56D-09 XBig12= 6.16D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 110 with 18 vectors. Isotropic polarizability for W= 0.000000 43.50 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 (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17812 -10.17729 -10.17689 -10.17686 -0.78914 Alpha occ. eigenvalues -- -0.72167 -0.63720 -0.54073 -0.43720 -0.43488 Alpha occ. eigenvalues -- -0.41050 -0.39753 -0.36914 -0.35583 -0.33509 Alpha occ. eigenvalues -- -0.23503 Alpha virt. eigenvalues -- 0.03635 0.12124 0.12222 0.12656 0.17287 Alpha virt. eigenvalues -- 0.17640 0.18411 0.18612 0.18698 0.24719 Alpha virt. eigenvalues -- 0.30749 0.43276 0.50215 0.51456 0.53953 Alpha virt. eigenvalues -- 0.56568 0.58810 0.62137 0.67414 0.70397 Alpha virt. eigenvalues -- 0.72601 0.74331 0.77516 0.78686 0.86749 Alpha virt. eigenvalues -- 0.88431 0.88803 0.89553 0.92323 0.93574 Alpha virt. eigenvalues -- 0.95758 0.96470 1.16145 1.21716 1.28552 Alpha virt. eigenvalues -- 1.37886 1.41097 1.47166 1.65976 1.76342 Alpha virt. eigenvalues -- 1.80444 1.87375 1.92362 1.94850 2.05389 Alpha virt. eigenvalues -- 2.09479 2.21938 2.28019 2.29043 2.29748 Alpha virt. eigenvalues -- 2.37103 2.41729 2.47568 2.65700 2.83764 Alpha virt. eigenvalues -- 2.93774 4.11362 4.18971 4.32322 4.44514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097366 0.374152 -0.028336 0.006058 -0.000162 0.000064 2 C 0.374152 4.801817 0.723421 -0.028336 -0.000782 -0.005752 3 C -0.028336 0.723421 4.801817 0.374152 -0.030872 -0.035638 4 C 0.006058 -0.028336 0.374152 5.097366 0.367505 0.373323 5 H -0.000162 -0.000782 -0.030872 0.367505 0.578433 -0.028760 6 H 0.000064 -0.005752 -0.035638 0.373323 -0.028760 0.563175 7 H -0.000162 -0.000782 -0.030872 0.367505 -0.037412 -0.028760 8 H -0.012944 -0.045167 0.363175 -0.058906 -0.000630 0.004748 9 H -0.058906 0.363175 -0.045167 -0.012944 0.000179 0.007513 10 H 0.373323 -0.035638 -0.005752 0.000064 -0.000000 0.000019 11 H 0.367505 -0.030872 -0.000782 -0.000162 -0.000005 -0.000000 12 H 0.367505 -0.030872 -0.000782 -0.000162 0.000020 -0.000000 7 8 9 10 11 12 1 C -0.000162 -0.012944 -0.058906 0.373323 0.367505 0.367505 2 C -0.000782 -0.045167 0.363175 -0.035638 -0.030872 -0.030872 3 C -0.030872 0.363175 -0.045167 -0.005752 -0.000782 -0.000782 4 C 0.367505 -0.058906 -0.012944 0.000064 -0.000162 -0.000162 5 H -0.037412 -0.000630 0.000179 -0.000000 -0.000005 0.000020 6 H -0.028760 0.004748 0.007513 0.000019 -0.000000 -0.000000 7 H 0.578433 -0.000630 0.000179 -0.000000 0.000020 -0.000005 8 H -0.000630 0.620455 0.007237 0.007513 0.000179 0.000179 9 H 0.000179 0.007237 0.620455 0.004748 -0.000630 -0.000630 10 H -0.000000 0.007513 0.004748 0.563175 -0.028760 -0.028760 11 H 0.000020 0.000179 -0.000630 -0.028760 0.578433 -0.037412 12 H -0.000005 0.000179 -0.000630 -0.028760 -0.037412 0.578433 Mulliken charges: 1 1 C -0.485464 2 C -0.084363 3 C -0.084363 4 C -0.485464 5 H 0.152484 6 H 0.150068 7 H 0.152484 8 H 0.114790 9 H 0.114790 10 H 0.150068 11 H 0.152484 12 H 0.152484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030427 2 C 0.030427 3 C 0.030427 4 C -0.030427 APT charges: 1 1 C 0.088753 2 C 0.025138 3 C 0.025138 4 C 0.088753 5 H -0.037067 6 H -0.020266 7 H -0.037067 8 H -0.019490 9 H -0.019490 10 H -0.020266 11 H -0.037067 12 H -0.037067 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005647 2 C 0.005647 3 C 0.005647 4 C -0.005647 Electronic spatial extent (au): = 400.3947 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= -25.1299 YY= -25.3813 ZZ= -27.5768 XY= -0.3245 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8994 YY= 0.6481 ZZ= -1.5475 XY= -0.3245 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= -105.1369 YYYY= -405.8996 ZZZZ= -41.8390 XXXY= 55.9320 XXXZ= 0.0000 YYYX= 54.7361 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -81.7856 XXZZ= -24.0439 YYZZ= -71.3129 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 15.4277 N-N= 1.155359281702D+02 E-N=-5.940265576890D+02 KE= 1.555996578594D+02 Symmetry AG KE= 7.649463426817D+01 Symmetry BG KE= 1.923338186250D+00 Symmetry AU KE= 4.114545415399D+00 Symmetry BU KE= 7.306713998961D+01 Exact polarizability: 46.450 -9.715 54.870 0.000 -0.000 29.188 Approx polarizability: 69.704 -14.993 66.649 0.000 -0.000 39.396 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 --- -20.7461 -9.7473 -7.1050 -0.0006 0.0004 0.0008 Low frequencies --- 177.5201 232.0239 244.6450 Diagonal vibrational polarizability: 0.8876671 0.6541639 3.2404753 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 -- 177.5201 232.0165 244.6450 Red. masses -- 1.0666 1.2613 2.1417 Frc consts -- 0.0198 0.0400 0.0755 IR Inten -- 1.1219 0.0000 2.9190 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 -0.13 2 6 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 0.18 3 6 -0.00 -0.00 -0.04 0.00 0.00 -0.11 -0.00 -0.00 0.18 4 6 0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.13 5 1 0.35 -0.05 0.26 0.31 -0.07 0.22 0.15 0.25 -0.16 6 1 0.00 -0.00 -0.34 -0.00 0.00 -0.31 0.00 -0.00 -0.44 7 1 -0.35 0.05 0.26 -0.31 0.07 0.22 -0.15 -0.25 -0.16 8 1 -0.00 -0.00 -0.03 0.00 -0.00 -0.31 0.00 -0.00 0.18 9 1 0.00 0.00 -0.03 0.00 -0.00 0.31 -0.00 0.00 0.18 10 1 -0.00 0.00 -0.34 -0.00 0.00 0.31 -0.00 0.00 -0.44 11 1 0.35 -0.05 0.26 -0.31 0.07 -0.22 0.15 0.25 -0.16 12 1 -0.35 0.05 0.26 0.31 -0.07 -0.22 -0.15 -0.25 -0.16 4 5 6 BU AG BG Frequencies -- 281.8787 501.9428 755.0910 Red. masses -- 2.3445 2.7713 1.3078 Frc consts -- 0.1098 0.4114 0.4393 IR Inten -- 1.0039 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 0.15 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 -0.01 -0.27 -0.00 -0.00 -0.00 0.54 9 1 0.25 -0.11 -0.00 0.01 0.27 -0.00 -0.00 -0.00 -0.54 10 1 -0.27 0.30 -0.00 -0.18 0.48 0.00 0.00 -0.00 -0.15 11 1 -0.27 -0.16 -0.00 -0.19 0.09 -0.01 0.01 0.28 -0.09 12 1 -0.27 -0.16 0.00 -0.19 0.09 0.01 -0.01 -0.28 -0.09 7 8 9 AG BU AU Frequencies -- 884.1256 998.4797 1011.0301 Red. masses -- 1.7498 1.2375 1.0542 Frc consts -- 0.8059 0.7269 0.6349 IR Inten -- 0.0000 14.3976 25.2181 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 -0.03 2 6 -0.10 -0.06 -0.00 -0.03 0.03 0.00 -0.00 -0.00 -0.04 3 6 0.10 0.06 -0.00 -0.03 0.03 -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 -0.03 5 1 -0.16 -0.37 -0.03 -0.16 -0.27 -0.04 -0.01 -0.13 0.03 6 1 -0.10 0.28 -0.00 -0.08 0.35 -0.00 0.00 -0.00 0.03 7 1 -0.16 -0.37 0.03 -0.16 -0.27 0.04 0.01 0.13 0.03 8 1 0.01 0.24 -0.00 -0.19 0.36 0.00 0.00 0.00 0.68 9 1 -0.01 -0.24 -0.00 -0.19 0.36 -0.00 -0.00 -0.00 0.68 10 1 0.10 -0.28 -0.00 -0.08 0.35 0.00 -0.00 0.00 0.03 11 1 0.16 0.37 0.03 -0.16 -0.27 -0.04 -0.01 -0.13 0.03 12 1 0.16 0.37 -0.03 -0.16 -0.27 0.04 0.01 0.13 0.03 10 11 12 BG AU BU Frequencies -- 1076.0302 1082.7697 1086.0355 Red. masses -- 1.5958 1.4397 3.3503 Frc consts -- 1.0886 0.9945 2.3282 IR Inten -- 0.0000 0.1689 1.3099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.00 -0.00 0.11 -0.06 -0.20 -0.00 2 6 0.00 -0.00 0.13 0.00 -0.00 -0.09 0.03 0.25 0.00 3 6 0.00 -0.00 -0.13 -0.00 0.00 -0.09 0.03 0.25 -0.00 4 6 -0.00 0.00 0.10 -0.00 0.00 0.11 -0.06 -0.20 0.00 5 1 -0.06 0.40 -0.12 -0.06 0.42 -0.13 0.08 -0.10 0.04 6 1 -0.00 0.00 -0.21 0.00 -0.00 -0.22 0.08 -0.56 -0.00 7 1 0.06 -0.40 -0.12 0.06 -0.42 -0.13 0.08 -0.10 -0.04 8 1 0.00 -0.00 0.26 -0.00 0.00 0.18 0.08 0.16 0.00 9 1 0.00 -0.00 -0.26 0.00 -0.00 0.18 0.08 0.16 -0.00 10 1 -0.00 0.00 0.21 -0.00 0.00 -0.22 0.08 -0.56 0.00 11 1 0.06 -0.40 0.12 -0.06 0.42 -0.13 0.08 -0.10 0.04 12 1 -0.06 0.40 0.12 0.06 -0.42 -0.13 0.08 -0.10 -0.04 13 14 15 AG BU AG Frequencies -- 1179.1366 1345.2229 1346.0515 Red. masses -- 2.0087 1.2841 1.2599 Frc consts -- 1.6455 1.3691 1.3450 IR Inten -- 0.0000 5.9531 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -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 0.11 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 0.15 0.04 -0.03 0.03 -0.03 6 1 -0.08 0.55 -0.00 -0.02 -0.08 0.00 -0.01 0.01 0.00 7 1 -0.14 -0.10 0.07 0.12 0.15 -0.04 -0.03 0.03 0.03 8 1 -0.01 -0.28 0.00 -0.25 0.58 0.00 -0.40 0.57 0.00 9 1 0.01 0.28 0.00 -0.25 0.58 -0.00 0.40 -0.57 0.00 10 1 0.08 -0.55 -0.00 -0.02 -0.08 -0.00 0.01 -0.01 0.00 11 1 0.14 0.10 0.07 0.12 0.15 0.04 0.03 -0.03 0.03 12 1 0.14 0.10 -0.07 0.12 0.15 -0.04 0.03 -0.03 -0.03 16 17 18 BU AG AU Frequencies -- 1441.4440 1443.2734 1510.0545 Red. masses -- 1.2707 1.2476 1.0448 Frc consts -- 1.5556 1.5311 1.4037 IR Inten -- 2.5271 0.0000 11.2345 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 -0.36 0.18 0.07 0.38 -0.16 0.27 0.22 0.04 6 1 0.16 -0.36 -0.00 -0.17 0.34 0.00 -0.00 0.00 0.51 7 1 -0.03 -0.36 -0.18 0.07 0.38 0.16 -0.27 -0.22 0.04 8 1 -0.04 0.07 -0.00 0.04 -0.01 -0.00 0.00 -0.00 0.04 9 1 -0.04 0.07 0.00 -0.04 0.01 -0.00 -0.00 0.00 0.04 10 1 0.16 -0.36 0.00 0.17 -0.34 0.00 0.00 -0.00 0.51 11 1 -0.03 -0.36 0.18 -0.07 -0.38 0.16 0.27 0.22 0.04 12 1 -0.03 -0.36 -0.18 -0.07 -0.38 -0.16 -0.27 -0.22 0.04 19 20 21 BG AG BU Frequencies -- 1510.3082 1519.5534 1527.3513 Red. masses -- 1.0458 1.0612 1.0438 Frc consts -- 1.4054 1.4437 1.4346 IR Inten -- 0.0000 0.0000 13.6434 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 0.27 0.35 -0.11 0.25 6 1 -0.00 0.00 0.51 -0.13 0.26 -0.00 -0.14 0.29 -0.00 7 1 -0.27 -0.22 0.04 0.35 -0.10 -0.27 0.35 -0.11 -0.25 8 1 0.00 -0.00 0.02 -0.02 0.05 0.00 0.02 -0.08 -0.00 9 1 0.00 -0.00 -0.02 0.02 -0.05 0.00 0.02 -0.08 0.00 10 1 -0.00 0.00 -0.51 0.13 -0.26 -0.00 -0.14 0.29 0.00 11 1 -0.27 -0.22 -0.04 -0.35 0.10 -0.27 0.35 -0.11 0.25 12 1 0.27 0.22 -0.04 -0.35 0.10 0.27 0.35 -0.11 -0.25 22 23 24 AG BU AG Frequencies -- 1764.7296 3029.7627 3030.4940 Red. masses -- 5.6037 1.0373 1.0371 Frc consts -- 10.2821 5.6102 5.6116 IR Inten -- 0.0000 74.4455 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 -0.32 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.32 -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 0.11 -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 0.00 0.45 -0.00 0.01 -0.00 -0.00 0.03 0.01 -0.00 9 1 -0.00 -0.45 -0.00 0.01 -0.00 0.00 -0.03 -0.01 -0.00 10 1 -0.06 0.16 0.00 0.29 0.11 0.00 -0.28 -0.10 -0.00 11 1 0.06 -0.15 0.07 -0.21 0.15 0.37 0.21 -0.15 -0.37 12 1 0.06 -0.15 -0.07 -0.21 0.15 -0.37 0.21 -0.15 0.37 25 26 27 AU BG BU Frequencies -- 3075.7231 3075.9660 3110.2416 Red. masses -- 1.1001 1.1002 1.0981 Frc consts -- 6.1317 6.1333 6.2585 IR Inten -- 59.6217 0.0000 19.9155 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 0.55 0.21 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 -0.23 -0.12 0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.23 -0.12 -0.00 10 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.55 0.21 -0.00 11 1 -0.24 0.18 0.39 0.24 -0.18 -0.39 0.08 -0.07 -0.16 12 1 0.24 -0.18 0.39 -0.24 0.18 -0.39 0.08 -0.07 0.16 28 29 30 AG AG BU Frequencies -- 3112.1432 3131.9713 3139.5583 Red. masses -- 1.0983 1.0933 1.0878 Frc consts -- 6.2672 6.3185 6.3174 IR Inten -- 0.0000 0.0000 84.5983 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 0.06 0.02 -0.00 -0.05 -0.02 -0.00 3 6 0.02 0.01 0.00 -0.06 -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 -0.16 0.04 -0.03 -0.07 0.03 -0.03 -0.06 6 1 0.57 0.22 0.00 0.18 0.07 -0.00 0.21 0.09 0.00 7 1 0.08 -0.07 0.16 0.04 -0.03 0.07 0.03 -0.03 0.06 8 1 -0.21 -0.10 -0.00 0.60 0.29 0.00 0.59 0.29 0.00 9 1 0.21 0.10 -0.00 -0.60 -0.29 0.00 0.59 0.29 -0.00 10 1 -0.57 -0.22 0.00 -0.18 -0.07 -0.00 0.21 0.09 -0.00 11 1 -0.08 0.07 0.16 -0.04 0.03 0.07 0.03 -0.03 -0.06 12 1 -0.08 0.07 -0.16 -0.04 0.03 -0.07 0.03 -0.03 0.06 ------------------- - 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 -- 51.927490 487.350815 516.955566 X -0.321296 0.946979 0.000000 Y 0.946979 0.321296 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.66798 0.17772 0.16755 Rotational constants (GHZ): 34.75503 3.70317 3.49110 Zero-point vibrational energy 284858.1 (Joules/Mol) 68.08271 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 255.41 333.82 351.99 405.56 722.18 (Kelvin) 1086.41 1272.06 1436.59 1454.65 1548.17 1557.86 1562.56 1696.51 1935.48 1936.67 2073.92 2076.55 2172.63 2173.00 2186.30 2197.52 2539.05 4359.15 4360.20 4425.28 4425.63 4474.94 4477.68 4506.21 4517.12 Zero-point correction= 0.108497 (Hartree/Particle) Thermal correction to Energy= 0.113970 Thermal correction to Enthalpy= 0.114914 Thermal correction to Gibbs Free Energy= 0.081745 Sum of electronic and zero-point Energies= -157.118415 Sum of electronic and thermal Energies= -157.112941 Sum of electronic and thermal Enthalpies= -157.111997 Sum of electronic and thermal Free Energies= -157.145167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.517 18.199 69.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.707 Vibrational 69.740 12.238 9.111 Vibration 1 0.628 1.870 2.354 Vibration 2 0.653 1.792 1.863 Vibration 3 0.660 1.772 1.769 Vibration 4 0.681 1.707 1.522 Vibration 5 0.857 1.246 0.653 Q Log10(Q) Ln(Q) Total Bot 0.251257D-37 -37.599883 -86.576929 Total V=0 0.201881D+13 12.305095 28.333528 Vib (Bot) 0.743861D-49 -49.128508 -113.122570 Vib (Bot) 1 0.113239D+01 0.053995 0.124327 Vib (Bot) 2 0.848146D+00 -0.071530 -0.164703 Vib (Bot) 3 0.799780D+00 -0.097029 -0.223419 Vib (Bot) 4 0.681394D+00 -0.166602 -0.383614 Vib (Bot) 5 0.326868D+00 -0.485627 -1.118198 Vib (V=0) 0.597681D+01 0.776470 1.787887 Vib (V=0) 1 0.173786D+01 0.240015 0.552655 Vib (V=0) 2 0.148456D+01 0.171597 0.395116 Vib (V=0) 3 0.144321D+01 0.159330 0.366871 Vib (V=0) 4 0.134516D+01 0.128774 0.296514 Vib (V=0) 5 0.109736D+01 0.040350 0.092910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.204721D+05 4.311162 9.926817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169441 -0.000000000 0.000188942 2 6 -0.000031454 -0.000000000 -0.000363059 3 6 0.000031454 0.000000000 0.000363059 4 6 -0.000169441 0.000000000 -0.000188942 5 1 0.000100381 0.000077916 0.000083619 6 1 0.000025014 -0.000000000 0.000004513 7 1 0.000100381 -0.000077916 0.000083619 8 1 0.000024025 -0.000000000 -0.000040168 9 1 -0.000024025 0.000000000 0.000040168 10 1 -0.000025014 0.000000000 -0.000004513 11 1 -0.000100381 -0.000077916 -0.000083619 12 1 -0.000100381 0.000077916 -0.000083619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363059 RMS 0.000116982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267296 RMS 0.000072090 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 --- 0.00236 0.00245 0.01647 0.02139 0.03152 Eigenvalues --- 0.05875 0.06039 0.06050 0.06082 0.11151 Eigenvalues --- 0.12030 0.12610 0.12737 0.13599 0.14310 Eigenvalues --- 0.14957 0.15263 0.17964 0.18713 0.31617 Eigenvalues --- 0.32080 0.32921 0.32966 0.33665 0.33879 Eigenvalues --- 0.34557 0.34726 0.34871 0.35101 0.63682 Angle between quadratic step and forces= 39.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054039 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.23D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83930 -0.00002 0.00000 -0.00030 -0.00030 2.83900 R2 2.07028 -0.00002 0.00000 -0.00007 -0.00007 2.07021 R3 2.07580 0.00014 0.00000 0.00045 0.00045 2.07625 R4 2.07580 0.00014 0.00000 0.00045 0.00045 2.07625 R5 2.52326 0.00027 0.00000 0.00041 0.00041 2.52367 R6 2.06364 0.00004 0.00000 0.00016 0.00016 2.06380 R7 2.83930 -0.00002 0.00000 -0.00030 -0.00030 2.83900 R8 2.06364 0.00004 0.00000 0.00016 0.00016 2.06380 R9 2.07580 0.00014 0.00000 0.00045 0.00045 2.07625 R10 2.07028 -0.00002 0.00000 -0.00007 -0.00007 2.07021 R11 2.07580 0.00014 0.00000 0.00045 0.00045 2.07625 A1 1.94596 0.00002 0.00000 0.00040 0.00040 1.94636 A2 1.94342 0.00003 0.00000 0.00014 0.00014 1.94356 A3 1.94342 0.00003 0.00000 0.00014 0.00014 1.94356 A4 1.88375 -0.00001 0.00000 0.00004 0.00004 1.88379 A5 1.88375 -0.00001 0.00000 0.00004 0.00004 1.88379 A6 1.85989 -0.00007 0.00000 -0.00082 -0.00082 1.85907 A7 2.18582 0.00014 0.00000 0.00074 0.00074 2.18655 A8 2.02609 -0.00004 0.00000 -0.00014 -0.00014 2.02595 A9 2.07128 -0.00010 0.00000 -0.00060 -0.00060 2.07068 A10 2.18582 0.00014 0.00000 0.00074 0.00074 2.18655 A11 2.07128 -0.00010 0.00000 -0.00060 -0.00060 2.07068 A12 2.02609 -0.00004 0.00000 -0.00014 -0.00014 2.02595 A13 1.94342 0.00003 0.00000 0.00014 0.00014 1.94356 A14 1.94596 0.00002 0.00000 0.00040 0.00040 1.94636 A15 1.94342 0.00003 0.00000 0.00014 0.00014 1.94356 A16 1.88375 -0.00001 0.00000 0.00004 0.00004 1.88379 A17 1.85989 -0.00007 0.00000 -0.00082 -0.00082 1.85907 A18 1.88375 -0.00001 0.00000 0.00004 0.00004 1.88379 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.10505 0.00002 0.00000 0.00042 0.00042 2.10547 D4 -1.03654 0.00002 0.00000 0.00042 0.00042 -1.03612 D5 -2.10505 -0.00002 0.00000 -0.00042 -0.00042 -2.10547 D6 1.03654 -0.00002 0.00000 -0.00042 -0.00042 1.03612 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 -2.10505 -0.00002 0.00000 -0.00042 -0.00042 -2.10547 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 2.10505 0.00002 0.00000 0.00042 0.00042 2.10547 D14 1.03654 -0.00002 0.00000 -0.00042 -0.00042 1.03612 D15 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 -1.03654 0.00002 0.00000 0.00042 0.00042 -1.03612 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-4.689728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0985 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0985 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3352 -DE/DX = 0.0003 ! ! R6 R(2,9) 1.092 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5025 -DE/DX = 0.0 ! ! R8 R(3,8) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0985 -DE/DX = 0.0001 ! ! R10 R(4,6) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0985 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 111.4952 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.3499 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3499 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.9309 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.9309 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.5638 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 125.2381 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 116.0865 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.6754 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.2381 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 118.6754 -DE/DX = -0.0001 ! ! A12 A(4,3,8) 116.0865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3499 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.4952 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3499 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.9309 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.5638 -DE/DX = -0.0001 ! ! A18 A(6,4,7) 107.9309 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 120.6105 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -59.3895 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -120.6105 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 59.3895 -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) -120.6105 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.6105 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 59.3895 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -59.3895 -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 0.435029D+02 0.644646D+01 0.717265D+01 aniso 0.282380D+02 0.418444D+01 0.465581D+01 xx 0.466256D+02 0.690920D+01 0.768752D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.291883D+02 0.432526D+01 0.481250D+01 zx 0.978963D+01 0.145067D+01 0.161409D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.546947D+02 0.810492D+01 0.901794D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H8\BESSELMAN\30-Sep-2019\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C4H8 trans-2-butene\\0,1\C,-0.0054389545,-0.0000000041,-0.0031803487 \C,0.0080961092,0.0000000077,1.499253136\C,1.1055722546,0.000000004,2. 2598030726\C,1.1191073183,0.0000000158,3.7622365573\H,1.643642114,0.88 05161126,4.1574372825\H,0.1034146467,0.0000000281,4.1728362752\H,1.643 6420984,-0.880516084,4.1574372965\H,2.0819923211,-0.0000000085,1.77079 1258\H,-0.9683239573,0.0000000202,1.9882649506\H,1.0102537171,-0.00000 00164,-0.4137800666\H,-0.5299737502,-0.8805161009,-0.398381074\H,-0.52 99737346,0.8805160957,-0.398381088\\Version=ES64L-G16RevC.01\State=1-A G\HF=-157.2269113\RMSD=1.998e-09\RMSF=1.170e-04\ZeroPoint=0.1084967\Th ermal=0.1139701\ETot=-157.1129412\HTot=-157.111997\GTot=-157.1451667\D ipole=0.,0.,0.\DipoleDeriv=0.0624708,0.,-0.0481563,0.,0.169522,0.,0.00 82527,0.,0.0342652,0.1096018,0.,-0.055238,0.,-0.1940199,0.,0.0121217,0 .,0.1598313,0.1096018,0.,-0.055238,0.,-0.1940199,0.,0.0121217,0.,0.159 8313,0.0624707,0.,-0.0481563,0.,0.169522,0.,0.0082527,0.,0.0342652,0.0 234973,-0.0904983,-0.0376494,-0.0959596,-0.0724333,-0.090548,-0.067383 8,-0.0459283,-0.0622647,-0.1168898,0.,0.1056868,0.,0.0643428,0.,0.0258 497,0.,-0.0082513,0.0234973,0.0904983,-0.0376494,0.0959595,-0.0724333, 0.090548,-0.0673838,0.0459283,-0.0622647,-0.1021772,0.,0.0730063,0.,0. 1050216,0.,0.0885435,0.,-0.0613158,-0.1021772,0.,0.0730063,0.,0.105021 6,0.,0.0885435,0.,-0.0613158,-0.1168898,0.,0.1056868,0.,0.0643428,0.,0 .0258497,0.,-0.0082513,0.0234973,-0.0904983,-0.0376494,-0.0959596,-0.0 724333,-0.090548,-0.0673838,-0.0459283,-0.0622647,0.0234972,0.0904983, -0.0376494,0.0959596,-0.0724333,0.090548,-0.0673838,0.0459283,-0.06226 47\Polar=46.6255693,-0.0000001,29.1882986,9.7896307,0.,54.6946849\Quad rupole=0.673024,-1.1505271,0.4775032,0.,0.2395485,0.\PG=C02H [SGH(C4H4 ),X(H4)]\NImag=0\\0.58265370,0.,0.53729635,-0.00795262,0.,0.49592972,- 0.09091630,0.,0.00259724,0.79788211,0.,-0.07162351,0.,0.,0.14442646,0. 00729601,0.,-0.22523945,0.11573423,0.,0.64604064,0.00238600,0.,-0.0061 7603,-0.41956126,0.,-0.20514772,0.79788211,0.,0.00424433,0.,0.,-0.0501 0506,0.,0.,0.14442646,-0.02905775,0.,-0.02340910,-0.20514772,0.,-0.249 52902,0.11573423,0.,0.64604064,-0.00350075,0.,0.00008142,0.00238600,0. ,-0.02905775,-0.09091630,0.,0.00729601,0.58265370,0.,0.01498498,0.,0., 0.00424433,0.,0.,-0.07162351,0.,0.,0.53729635,0.00008142,0.,0.00190361 ,-0.00617603,0.,-0.02340910,0.00259724,0.,-0.22523945,-0.00795262,0.,0 .49592972,0.00011963,0.00043429,-0.00019866,0.00093664,-0.00033433,-0. 00037871,-0.00064282,0.00157823,-0.00277585,-0.10788081,-0.09954403,-0 .03901581,0.11237700,-0.00011557,-0.00029339,0.00008001,0.00105692,0.0 0001374,0.00055648,0.00133587,0.00399516,-0.00024270,-0.09982052,-0.21 422380,-0.07148329,0.11003295,0.23229155,-0.00104913,0.00305977,-0.000 26258,0.00291065,-0.00076261,-0.00289557,-0.02023533,-0.02700115,-0.01 473047,-0.04108807,-0.07392445,-0.07728264,0.04757056,0.07924836,0.086 57944,0.00044998,0.,-0.00009983,0.00111439,0.,-0.00175365,0.00097292,0 .,0.00059035,-0.27892712,0.,0.08967173,-0.01346887,0.00094964,0.004863 34,0.30173293,0.,-0.00019588,0.,0.,-0.00047949,0.,0.,-0.00075169,0.,0. ,-0.05004336,0.,-0.02522052,0.00119851,0.01090122,0.,0.04705662,-0.000 42094,0.,-0.00004609,0.00197532,0.,0.00221349,0.03402993,0.,-0.0129868 3,0.08738927,0.,-0.08410677,-0.01114631,0.00151578,0.00415689,-0.09809 286,0.,0.09247757,0.00011963,-0.00043430,-0.00019866,0.00093664,0.0003 3433,-0.00037871,-0.00064282,-0.00157823,-0.00277585,-0.10788081,0.099 54403,-0.03901581,0.00808223,-0.01360717,0.00631802,-0.01346887,0.0252 2052,-0.01114631,0.11237699,0.00011557,-0.00029339,-0.00008001,-0.0010 5692,0.00001374,-0.00055648,-0.00133587,0.00399516,0.00024270,0.099820 52,-0.21422380,0.07148329,0.01360717,-0.02323864,0.00897658,-0.0009496 4,0.00119850,-0.00151578,-0.11003295,0.23229155,-0.00104913,-0.0030597 7,-0.00026258,0.00291065,0.00076261,-0.00289557,-0.02023533,0.02700115 ,-0.01473048,-0.04108807,0.07392445,-0.07728264,0.00631802,-0.00897658 ,0.00427628,0.00486334,-0.01090122,0.00415689,0.04757056,-0.07924836,0 .08657945,0.00101088,0.,0.00215463,-0.02450835,0.,0.01415031,-0.267957 14,0.,0.10449735,0.00236595,0.,-0.00184761,0.00025397,0.00006823,0.000 67799,0.00109147,0.,-0.00083745,0.00025397,-0.00006823,0.00067799,0.28 958167,0.,-0.00752445,0.,0.,0.00592629,0.,0.,-0.03965512,0.,0.,0.00189 592,0.,0.00011681,0.00022539,0.00077206,0.,0.00182314,0.,-0.00011681,0 .00022539,-0.00077206,0.,0.02541567,-0.00179597,0.,0.00160198,-0.01655 078,0.,0.00940524,0.10818717,0.,-0.11124288,0.02873496,0.,-0.01154346, -0.00042160,-0.00061884,0.00092540,-0.00057242,0.,-0.00615884,-0.00042 160,0.00061884,0.00092540,-0.11450024,0.,0.11745362,0.00236595,0.,-0.0 0184761,-0.26795714,0.,0.10449735,-0.02450835,0.,0.01415031,0.00101088 ,0.,0.00215463,0.00027713,0.00004707,-0.00011944,0.00064505,0.,-0.0015 1383,0.00027714,-0.00004707,-0.00011944,-0.00329175,0.,-0.00322026,0.2 8958167,0.,0.00189592,0.,0.,-0.03965512,0.,0.,0.00592629,0.,0.,-0.0075 2445,0.,-0.00069658,0.00007178,-0.00105272,0.,0.00022193,0.,0.00069658 ,0.00007178,0.00105272,0.,0.01130228,0.,0.,0.02541567,0.02873496,0.,-0 .01154346,0.10818717,0.,-0.11124288,-0.01655078,0.,0.00940524,-0.00179 597,0.,0.00160198,0.00001715,0.00003264,0.00001951,0.00052645,0.,0.000 03069,0.00001715,-0.00003264,0.00001951,-0.00322026,0.,-0.00143616,-0. 11450024,0.,0.11745362,-0.27892712,0.,0.08967173,0.00097292,0.,0.00059 035,0.00111439,0.,-0.00175365,0.00044998,0.,-0.00009983,0.00000128,0.0 0002032,0.00009574,-0.00014446,0.,-0.00018792,0.00000128,-0.00002032,0 .00009574,0.00064505,0.,0.00052645,0.00109147,0.,-0.00057242,0.3017329 3,0.,-0.05004336,0.,0.,-0.00075169,0.,0.,-0.00047949,0.,0.,-0.00019588 ,0.,0.00002929,-0.00000652,-0.00007556,0.,-0.00001523,0.,-0.00002929,- 0.00000652,0.00007556,0.,0.00022193,0.,0.,0.00182314,0.,0.,0.04705662, 0.08738927,0.,-0.08410677,0.03402993,0.,-0.01298683,0.00197532,0.,0.00 221349,-0.00042094,0.,-0.00004609,-0.00002445,-0.00002259,-0.00003635, -0.00018792,0.,0.00033573,-0.00002445,0.00002259,-0.00003635,-0.001513 83,0.,0.00003069,-0.00083745,0.,-0.00615884,-0.09809286,0.,0.09247757, -0.10788081,-0.09954403,-0.03901581,-0.00064282,0.00157823,-0.00277585 ,0.00093664,-0.00033433,-0.00037871,0.00011963,0.00043430,-0.00019866, -0.00004665,0.00001449,0.00012255,0.00000128,0.00002929,-0.00002445,-0 .00000874,-0.00001778,-0.00006688,0.00027714,-0.00069658,0.00001715,0. 00025397,0.00011681,-0.00042160,-0.01346887,-0.02522052,-0.01114631,0. 11237700,-0.09982052,-0.21422380,-0.07148329,0.00133587,0.00399516,-0. 00024270,0.00105692,0.00001374,0.00055648,-0.00011557,-0.00029339,0.00 008001,0.00001449,-0.00002454,-0.00011539,0.00002032,-0.00000652,-0.00 002259,0.00001778,-0.00000924,0.00002611,0.00004707,0.00007178,0.00003 264,0.00006823,0.00022539,-0.00061884,0.00094964,0.00119851,0.00151578 ,0.11003295,0.23229155,-0.04108807,-0.07392445,-0.07728264,-0.02023533 ,-0.02700115,-0.01473048,0.00291065,-0.00076261,-0.00289557,-0.0010491 3,0.00305977,-0.00026258,0.00012255,-0.00011539,0.00028171,0.00009574, -0.00007556,-0.00003635,-0.00006688,-0.00002611,-0.00103162,-0.0001194 4,-0.00105272,0.00001951,0.00067799,0.00077206,0.00092540,0.00486334,0 .01090122,0.00415689,0.04757056,0.07924836,0.08657944,-0.10788081,0.09 954403,-0.03901581,-0.00064282,-0.00157823,-0.00277585,0.00093664,0.00 033433,-0.00037871,0.00011963,-0.00043429,-0.00019866,-0.00000874,0.00 001778,-0.00006688,0.00000128,-0.00002929,-0.00002445,-0.00004665,-0.0 0001449,0.00012255,0.00027713,0.00069658,0.00001715,0.00025397,-0.0001 1681,-0.00042160,-0.01346887,0.02522052,-0.01114631,0.00808223,-0.0136 0717,0.00631802,0.11237699,0.09982052,-0.21422380,0.07148329,-0.001335 87,0.00399516,0.00024270,-0.00105692,0.00001374,-0.00055648,0.00011557 ,-0.00029339,-0.00008001,-0.00001778,-0.00000924,-0.00002611,-0.000020 32,-0.00000652,0.00002259,-0.00001449,-0.00002454,0.00011539,-0.000047 07,0.00007178,-0.00003264,-0.00006823,0.00022539,0.00061884,-0.0009496 4,0.00119850,-0.00151578,0.01360717,-0.02323864,0.00897658,-0.11003295 ,0.23229155,-0.04108807,0.07392445,-0.07728264,-0.02023533,0.02700115, -0.01473048,0.00291065,0.00076261,-0.00289557,-0.00104913,-0.00305977, -0.00026258,-0.00006688,0.00002611,-0.00103162,0.00009574,0.00007556,- 0.00003635,0.00012255,0.00011539,0.00028171,-0.00011944,0.00105272,0.0 0001951,0.00067799,-0.00077206,0.00092540,0.00486334,-0.01090122,0.004 15689,0.00631802,-0.00897658,0.00427628,0.04757056,-0.07924836,0.08657 945\\-0.00016944,0.,-0.00018894,0.00003145,0.,0.00036306,-0.00003145,0 .,-0.00036306,0.00016944,0.,0.00018894,-0.00010038,-0.00007792,-0.0000 8362,-0.00002501,0.,-0.00000451,-0.00010038,0.00007792,-0.00008362,-0. 00002402,0.,0.00004017,0.00002402,0.,-0.00004017,0.00002501,0.,0.00000 451,0.00010038,0.00007792,0.00008362,0.00010038,-0.00007792,0.00008362 \\\@ The archive entry for this job was punched. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 10.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:34:36 2019.