Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508342/Gau-1631.inp" -scrdir="/scratch/webmo-13362/508342/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1632. 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 23-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C4H8 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 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.51293 B2 1.33548 B3 1.51293 B4 1.09448 B5 1.09736 B6 1.09736 B7 1.09157 B8 1.09157 B9 1.09448 B10 1.09736 B11 1.09736 A1 124.96319 A2 124.96319 A3 111.34804 A4 111.79458 A5 111.79458 A6 116.53195 A7 116.53195 A8 111.34804 A9 111.79458 A10 111.79458 D1 180. D2 0. D3 119.98236 D4 -119.98236 D5 -180. D6 180. D7 0. D8 119.98236 D9 -119.98236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 estimate D2E/DX2 ! ! R2 R(1,10) 1.0945 estimate D2E/DX2 ! ! R3 R(1,11) 1.0974 estimate D2E/DX2 ! ! R4 R(1,12) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.3355 estimate D2E/DX2 ! ! R6 R(2,9) 1.0916 estimate D2E/DX2 ! ! R7 R(3,4) 1.5129 estimate D2E/DX2 ! ! R8 R(3,8) 1.0916 estimate D2E/DX2 ! ! R9 R(4,5) 1.0945 estimate D2E/DX2 ! ! R10 R(4,6) 1.0974 estimate D2E/DX2 ! ! R11 R(4,7) 1.0974 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.348 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.7946 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.7946 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.2786 estimate D2E/DX2 ! ! A5 A(10,1,12) 107.2786 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.0788 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9632 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.532 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.5049 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.9632 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.5049 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.532 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.348 estimate D2E/DX2 ! ! A14 A(3,4,6) 111.7946 estimate D2E/DX2 ! ! A15 A(3,4,7) 111.7946 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.2786 estimate D2E/DX2 ! ! A17 A(5,4,7) 107.2786 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.0788 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) 119.9824 estimate D2E/DX2 ! ! D4 D(11,1,2,9) -60.0176 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -119.9824 estimate D2E/DX2 ! ! D6 D(12,1,2,9) 60.0176 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) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 119.9824 estimate D2E/DX2 ! ! D13 D(2,3,4,7) -119.9824 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,6) -60.0176 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 60.0176 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 1.512929 3 6 0 1.094452 0.000000 2.278225 4 6 0 1.094452 0.000000 3.791154 5 1 0 0.075071 0.000000 4.189579 6 1 0 1.603639 -0.882565 4.198580 7 1 0 1.603639 0.882565 4.198580 8 1 0 2.071064 0.000000 1.790624 9 1 0 -0.976612 0.000000 2.000530 10 1 0 1.019381 0.000000 -0.398425 11 1 0 -0.509187 -0.882565 -0.407426 12 1 0 -0.509187 0.882565 -0.407426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512929 0.000000 3 C 2.527476 1.335479 0.000000 4 C 3.945969 2.527476 1.512929 0.000000 5 H 4.190252 2.677703 2.166198 1.094477 0.000000 6 H 4.580246 3.250123 2.173926 1.097355 1.765084 7 H 4.580246 3.250123 2.173926 1.097355 1.765084 8 H 2.737817 2.089598 1.091570 2.226183 3.120733 9 H 2.226183 1.091570 2.089598 2.737817 2.428574 10 H 1.094477 2.166198 2.677703 4.190252 4.684176 11 H 1.097355 2.173926 3.250123 4.580246 4.717280 12 H 1.097355 2.173926 3.250123 4.580246 4.717280 6 7 8 9 10 6 H 0.000000 7 H 1.765130 0.000000 8 H 2.606849 2.606849 0.000000 9 H 3.502576 3.502576 3.054896 0.000000 10 H 4.717280 4.717280 2.428574 3.120733 0.000000 11 H 5.067477 5.366098 3.502576 2.606849 1.765084 12 H 5.366098 5.067477 3.502576 2.606849 1.765084 11 12 11 H 0.000000 12 H 1.765130 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 0.547226 1.895577 0.000000 2 6 0 0.547226 0.382648 0.000000 3 6 0 -0.547226 -0.382648 0.000000 4 6 0 -0.547226 -1.895577 0.000000 5 1 0 0.472155 -2.294002 0.000000 6 1 0 -1.056413 -2.303003 0.882565 7 1 0 -1.056413 -2.303003 -0.882565 8 1 0 -1.523838 0.104953 0.000000 9 1 0 1.523838 -0.104953 0.000000 10 1 0 -0.472155 2.294002 0.000000 11 1 0 1.056413 2.303003 0.882565 12 1 0 1.056413 2.303003 -0.882565 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6549964 3.6765101 3.4670893 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 115.2263883374 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= 3.67D-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) (AG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (BU) (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) (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 of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=15111709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.226694731 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0106 ********************************************************************** 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 -- -10.17922 -10.17836 -10.17735 -10.17735 -0.78762 Alpha occ. eigenvalues -- -0.71982 -0.63829 -0.54094 -0.43637 -0.43287 Alpha occ. eigenvalues -- -0.41046 -0.39804 -0.36855 -0.35542 -0.33496 Alpha occ. eigenvalues -- -0.23626 Alpha virt. eigenvalues -- 0.03569 0.12102 0.12271 0.12733 0.17396 Alpha virt. eigenvalues -- 0.17483 0.18502 0.18596 0.18665 0.24261 Alpha virt. eigenvalues -- 0.30634 0.43156 0.50066 0.51550 0.53894 Alpha virt. eigenvalues -- 0.56735 0.58463 0.61898 0.67246 0.70608 Alpha virt. eigenvalues -- 0.72509 0.74304 0.77092 0.78522 0.86985 Alpha virt. eigenvalues -- 0.88510 0.88566 0.89721 0.92478 0.93115 Alpha virt. eigenvalues -- 0.95953 0.96567 1.15971 1.21477 1.29062 Alpha virt. eigenvalues -- 1.38175 1.40685 1.47438 1.65920 1.76198 Alpha virt. eigenvalues -- 1.79976 1.86749 1.91870 1.93708 2.05633 Alpha virt. eigenvalues -- 2.08512 2.22033 2.27943 2.28512 2.29601 Alpha virt. eigenvalues -- 2.36854 2.41469 2.47000 2.65236 2.83201 Alpha virt. eigenvalues -- 2.92660 4.10922 4.18620 4.32357 4.44291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097939 0.373016 -0.028234 0.005883 0.000062 -0.000154 2 C 0.373016 4.803838 0.720983 -0.028234 -0.005567 -0.000755 3 C -0.028234 0.720983 4.803838 0.373016 -0.035309 -0.029842 4 C 0.005883 -0.028234 0.373016 5.097939 0.373285 0.367780 5 H 0.000062 -0.005567 -0.035309 0.373285 0.564439 -0.029625 6 H -0.000154 -0.000755 -0.029842 0.367780 -0.029625 0.576581 7 H -0.000154 -0.000755 -0.029842 0.367780 -0.029625 -0.036642 8 H -0.012939 -0.045484 0.363154 -0.057612 0.004579 -0.000529 9 H -0.057612 0.363154 -0.045484 -0.012939 0.007474 0.000182 10 H 0.373285 -0.035309 -0.005567 0.000062 0.000018 -0.000000 11 H 0.367780 -0.029842 -0.000755 -0.000154 -0.000000 0.000018 12 H 0.367780 -0.029842 -0.000755 -0.000154 -0.000000 -0.000004 7 8 9 10 11 12 1 C -0.000154 -0.012939 -0.057612 0.373285 0.367780 0.367780 2 C -0.000755 -0.045484 0.363154 -0.035309 -0.029842 -0.029842 3 C -0.029842 0.363154 -0.045484 -0.005567 -0.000755 -0.000755 4 C 0.367780 -0.057612 -0.012939 0.000062 -0.000154 -0.000154 5 H -0.029625 0.004579 0.007474 0.000018 -0.000000 -0.000000 6 H -0.036642 -0.000529 0.000182 -0.000000 0.000018 -0.000004 7 H 0.576581 -0.000529 0.000182 -0.000000 -0.000004 0.000018 8 H -0.000529 0.618664 0.007251 0.007474 0.000182 0.000182 9 H 0.000182 0.007251 0.618664 0.004579 -0.000529 -0.000529 10 H -0.000000 0.007474 0.004579 0.564439 -0.029625 -0.029625 11 H -0.000004 0.000182 -0.000529 -0.029625 0.576581 -0.036642 12 H 0.000018 0.000182 -0.000529 -0.029625 -0.036642 0.576581 Mulliken charges: 1 1 C -0.486650 2 C -0.085206 3 C -0.085206 4 C -0.486650 5 H 0.150269 6 H 0.152990 7 H 0.152990 8 H 0.115608 9 H 0.115608 10 H 0.150269 11 H 0.152990 12 H 0.152990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030401 2 C 0.030401 3 C 0.030401 4 C -0.030401 Electronic spatial extent (au): = 402.6034 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= -25.2106 YY= -25.2596 ZZ= -27.5624 XY= 0.2882 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8003 YY= 0.7513 ZZ= -1.5515 XY= 0.2882 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= -105.1555 YYYY= -407.4896 ZZZZ= -41.8370 XXXY= -56.3501 XXXZ= -0.0000 YYYX= -54.5962 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -82.5287 XXZZ= -24.0607 YYZZ= -71.5519 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -15.4323 N-N= 1.152263883374D+02 E-N=-5.933852084154D+02 KE= 1.555719835783D+02 Symmetry AG KE= 7.647988303761D+01 Symmetry BG KE= 1.924439087385D+00 Symmetry AU KE= 4.113777508658D+00 Symmetry BU KE= 7.305388394469D+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 0.001702547 -0.000000000 0.004538844 2 6 0.000363684 -0.000000000 -0.005114561 3 6 -0.000363684 -0.000000000 0.005114561 4 6 -0.001702547 0.000000000 -0.004538844 5 1 -0.001250100 0.000000000 -0.000548405 6 1 0.001466945 -0.000179289 -0.000584060 7 1 0.001466945 0.000179289 -0.000584060 8 1 0.000519755 -0.000000000 0.000745083 9 1 -0.000519755 0.000000000 -0.000745083 10 1 0.001250100 0.000000000 0.000548405 11 1 -0.001466945 -0.000179289 0.000584060 12 1 -0.001466945 0.000179289 0.000584060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114561 RMS 0.001787766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006256012 RMS 0.001496968 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 --- 0.00595 0.00595 0.01554 0.01554 0.02942 Eigenvalues --- 0.06987 0.06987 0.07032 0.07032 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.31058 Eigenvalues --- 0.31058 0.33976 0.33976 0.33976 0.33976 Eigenvalues --- 0.34300 0.34300 0.34632 0.34632 0.58230 RFO step: Lambda=-4.26626651D-04 EMin= 5.94921642D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01195428 RMS(Int)= 0.00005199 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00003426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003426 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85902 -0.00626 0.00000 -0.02012 -0.02012 2.83891 R2 2.06826 0.00096 0.00000 0.00281 0.00281 2.07107 R3 2.07370 0.00061 0.00000 0.00179 0.00179 2.07549 R4 2.07370 0.00061 0.00000 0.00179 0.00179 2.07549 R5 2.52369 -0.00011 0.00000 -0.00019 -0.00019 2.52350 R6 2.06277 0.00013 0.00000 0.00038 0.00038 2.06315 R7 2.85902 -0.00626 0.00000 -0.02012 -0.02012 2.83891 R8 2.06277 0.00013 0.00000 0.00038 0.00038 2.06315 R9 2.06826 0.00096 0.00000 0.00281 0.00281 2.07107 R10 2.07370 0.00061 0.00000 0.00179 0.00179 2.07549 R11 2.07370 0.00061 0.00000 0.00179 0.00179 2.07549 A1 1.94339 -0.00054 0.00000 0.00002 0.00003 1.94342 A2 1.95118 -0.00103 0.00000 -0.00812 -0.00818 1.94300 A3 1.95118 -0.00103 0.00000 -0.00812 -0.00818 1.94300 A4 1.87236 0.00135 0.00000 0.01157 0.01157 1.88394 A5 1.87236 0.00135 0.00000 0.01157 0.01157 1.88394 A6 1.86888 0.00010 0.00000 -0.00560 -0.00571 1.86316 A7 2.18102 0.00028 0.00000 0.00125 0.00125 2.18227 A8 2.03387 -0.00106 0.00000 -0.00640 -0.00640 2.02746 A9 2.06830 0.00079 0.00000 0.00515 0.00515 2.07345 A10 2.18102 0.00028 0.00000 0.00125 0.00125 2.18227 A11 2.06830 0.00079 0.00000 0.00515 0.00515 2.07345 A12 2.03387 -0.00106 0.00000 -0.00640 -0.00640 2.02746 A13 1.94339 -0.00054 0.00000 0.00002 0.00003 1.94342 A14 1.95118 -0.00103 0.00000 -0.00812 -0.00818 1.94300 A15 1.95118 -0.00103 0.00000 -0.00812 -0.00818 1.94300 A16 1.87236 0.00135 0.00000 0.01157 0.01157 1.88394 A17 1.87236 0.00135 0.00000 0.01157 0.01157 1.88394 A18 1.86888 0.00010 0.00000 -0.00560 -0.00571 1.86316 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 2.09409 0.00065 0.00000 0.00922 0.00917 2.10326 D4 -1.04751 0.00065 0.00000 0.00922 0.00917 -1.03833 D5 -2.09409 -0.00065 0.00000 -0.00922 -0.00917 -2.10326 D6 1.04751 -0.00065 0.00000 -0.00922 -0.00917 1.03833 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.09409 0.00065 0.00000 0.00922 0.00917 2.10326 D13 -2.09409 -0.00065 0.00000 -0.00922 -0.00917 -2.10326 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04751 0.00065 0.00000 0.00922 0.00917 -1.03833 D16 1.04751 -0.00065 0.00000 -0.00922 -0.00917 1.03833 Item Value Threshold Converged? Maximum Force 0.006256 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.028592 0.001800 NO RMS Displacement 0.011978 0.001200 NO Predicted change in Energy=-2.133377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005598 0.000000 0.008524 2 6 0 0.001556 0.000000 1.510802 3 6 0 1.092896 0.000000 2.280352 4 6 0 1.088854 0.000000 3.782630 5 1 0 0.067031 0.000000 4.178877 6 1 0 1.607161 -0.881458 4.183450 7 1 0 1.607161 0.881458 4.183450 8 1 0 2.074083 0.000000 1.801563 9 1 0 -0.979631 0.000000 1.989591 10 1 0 1.027421 0.000000 -0.387723 11 1 0 -0.512709 -0.881458 -0.392296 12 1 0 -0.512709 0.881458 -0.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502284 0.000000 3 C 2.518615 1.335376 0.000000 4 C 3.926490 2.518615 1.502284 0.000000 5 H 4.170806 2.668878 2.157962 1.095963 0.000000 6 H 4.557629 3.240058 2.159449 1.098301 1.774539 7 H 4.557629 3.240058 2.159449 1.098301 1.774539 8 H 2.737448 2.092824 1.091772 2.212534 3.111251 9 H 2.212534 1.091772 2.092824 2.737448 2.426618 10 H 1.095963 2.157962 2.668878 4.170806 4.666496 11 H 1.098301 2.159449 3.240058 4.557629 4.691341 12 H 1.098301 2.159449 3.240058 4.557629 4.691341 6 7 8 9 10 6 H 0.000000 7 H 1.762915 0.000000 8 H 2.582318 2.582318 0.000000 9 H 3.504494 3.504494 3.059498 0.000000 10 H 4.691341 4.691341 2.426618 3.111251 0.000000 11 H 5.042945 5.342206 3.504494 2.582318 1.774539 12 H 5.342206 5.042945 3.504494 2.582318 1.774539 11 12 11 H 0.000000 12 H 1.762915 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 0.546704 1.885589 0.000000 2 6 0 0.546704 0.383305 0.000000 3 6 0 -0.546704 -0.383305 0.000000 4 6 0 -0.546704 -1.885589 0.000000 5 1 0 0.474050 -2.284584 0.000000 6 1 0 -1.066087 -2.285012 0.881458 7 1 0 -1.066087 -2.285012 -0.881458 8 1 0 -1.526599 0.098122 0.000000 9 1 0 1.526599 -0.098122 0.000000 10 1 0 -0.474050 2.284584 0.000000 11 1 0 1.066087 2.285012 0.881458 12 1 0 1.066087 2.285012 -0.881458 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6640087 3.7103249 3.4968564 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 115.5760635188 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-13362/508342/Gau-1632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000931 Ang= 0.11 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) 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=15111709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.226902152 A.U. after 9 cycles NFock= 9 Conv=0.56D-09 -V/T= 2.0104 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 0.000559475 0.000000000 0.000262786 2 6 0.000743766 -0.000000000 -0.000789441 3 6 -0.000743766 0.000000000 0.000789441 4 6 -0.000559475 0.000000000 -0.000262786 5 1 0.000334514 -0.000000000 0.000077860 6 1 0.000255561 0.000017736 0.000284581 7 1 0.000255561 -0.000017736 0.000284581 8 1 0.000055101 -0.000000000 -0.000171324 9 1 -0.000055101 -0.000000000 0.000171324 10 1 -0.000334514 -0.000000000 -0.000077860 11 1 -0.000255561 0.000017736 -0.000284581 12 1 -0.000255561 -0.000017736 -0.000284581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789441 RMS 0.000333504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792673 RMS 0.000276656 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= -2.07D-04 DEPred=-2.13D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 5.0454D-01 1.5054D-01 Trust test= 9.72D-01 RLast= 5.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.00595 0.01561 0.01561 0.02942 Eigenvalues --- 0.06517 0.07036 0.07036 0.07106 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16890 0.21555 0.22000 0.31058 Eigenvalues --- 0.32646 0.33971 0.33976 0.33976 0.33976 Eigenvalues --- 0.34300 0.34599 0.34632 0.35559 0.58272 RFO step: Lambda=-1.59907428D-05 EMin= 5.94921642D-03 Quartic linear search produced a step of -0.03224. Iteration 1 RMS(Cart)= 0.00291535 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 5.05D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 0.00038 0.00065 -0.00022 0.00043 2.83933 R2 2.07107 -0.00028 -0.00009 -0.00060 -0.00069 2.07037 R3 2.07549 0.00021 -0.00006 0.00072 0.00067 2.07616 R4 2.07549 0.00021 -0.00006 0.00072 0.00067 2.07616 R5 2.52350 0.00025 0.00001 0.00040 0.00041 2.52390 R6 2.06315 0.00012 -0.00001 0.00038 0.00036 2.06351 R7 2.83891 0.00038 0.00065 -0.00022 0.00043 2.83933 R8 2.06315 0.00012 -0.00001 0.00038 0.00036 2.06351 R9 2.07107 -0.00028 -0.00009 -0.00060 -0.00069 2.07037 R10 2.07549 0.00021 -0.00006 0.00072 0.00067 2.07616 R11 2.07549 0.00021 -0.00006 0.00072 0.00067 2.07616 A1 1.94342 0.00025 -0.00000 0.00214 0.00214 1.94556 A2 1.94300 0.00018 0.00026 0.00023 0.00049 1.94350 A3 1.94300 0.00018 0.00026 0.00023 0.00049 1.94350 A4 1.88394 -0.00014 -0.00037 0.00055 0.00018 1.88411 A5 1.88394 -0.00014 -0.00037 0.00055 0.00018 1.88411 A6 1.86316 -0.00039 0.00018 -0.00392 -0.00373 1.85943 A7 2.18227 0.00079 -0.00004 0.00357 0.00353 2.18581 A8 2.02746 -0.00026 0.00021 -0.00138 -0.00118 2.02629 A9 2.07345 -0.00053 -0.00017 -0.00219 -0.00236 2.07109 A10 2.18227 0.00079 -0.00004 0.00357 0.00353 2.18581 A11 2.07345 -0.00053 -0.00017 -0.00219 -0.00236 2.07109 A12 2.02746 -0.00026 0.00021 -0.00138 -0.00118 2.02629 A13 1.94342 0.00025 -0.00000 0.00214 0.00214 1.94556 A14 1.94300 0.00018 0.00026 0.00023 0.00049 1.94350 A15 1.94300 0.00018 0.00026 0.00023 0.00049 1.94350 A16 1.88394 -0.00014 -0.00037 0.00055 0.00018 1.88411 A17 1.88394 -0.00014 -0.00037 0.00055 0.00018 1.88411 A18 1.86316 -0.00039 0.00018 -0.00392 -0.00373 1.85943 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 2.10326 0.00012 -0.00030 0.00232 0.00203 2.10529 D4 -1.03833 0.00012 -0.00030 0.00232 0.00203 -1.03630 D5 -2.10326 -0.00012 0.00030 -0.00232 -0.00203 -2.10529 D6 1.03833 -0.00012 0.00030 -0.00232 -0.00203 1.03630 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.10326 0.00012 -0.00030 0.00232 0.00203 2.10529 D13 -2.10326 -0.00012 0.00030 -0.00232 -0.00203 -2.10529 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.03833 0.00012 -0.00030 0.00232 0.00203 -1.03630 D16 1.03833 -0.00012 0.00030 -0.00232 -0.00203 1.03630 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.008475 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-8.212934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006010 0.000000 0.006557 2 6 0 0.002654 0.000000 1.509063 3 6 0 1.091798 0.000000 2.282091 4 6 0 1.088442 0.000000 3.784597 5 1 0 0.067993 0.000000 4.183362 6 1 0 1.608784 -0.880517 4.185814 7 1 0 1.608784 0.880517 4.185814 8 1 0 2.073502 0.000000 1.803925 9 1 0 -0.979050 0.000000 1.987229 10 1 0 1.026459 0.000000 -0.392208 11 1 0 -0.514332 -0.880517 -0.394660 12 1 0 -0.514332 0.880517 -0.394660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502510 0.000000 3 C 2.521307 1.335592 0.000000 4 C 3.930044 2.521307 1.502510 0.000000 5 H 4.177265 2.675097 2.159400 1.095595 0.000000 6 H 4.561840 3.243449 2.160265 1.098654 1.774641 7 H 4.561840 3.243449 2.160265 1.098654 1.774641 8 H 2.739535 2.091735 1.091965 2.212105 3.111878 9 H 2.212105 1.091965 2.091735 2.739535 2.432961 10 H 1.095595 2.159400 2.675097 4.177265 4.674879 11 H 1.098654 2.160265 3.243449 4.561840 4.698159 12 H 1.098654 2.160265 3.243449 4.561840 4.698159 6 7 8 9 10 6 H 0.000000 7 H 1.761034 0.000000 8 H 2.581602 2.581602 0.000000 9 H 3.507987 3.507987 3.058051 0.000000 10 H 4.698159 4.698159 2.432961 3.111878 0.000000 11 H 5.048600 5.346925 3.507987 2.581602 1.774641 12 H 5.346925 5.048600 3.507987 2.581602 1.774641 11 12 11 H 0.000000 12 H 1.761034 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 0.545434 1.887807 0.000000 2 6 0 0.545434 0.385297 0.000000 3 6 0 -0.545434 -0.385297 0.000000 4 6 0 -0.545434 -1.887807 0.000000 5 1 0 0.474121 -2.288850 0.000000 6 1 0 -1.066671 -2.287860 0.880517 7 1 0 -1.066671 -2.287860 -0.880517 8 1 0 -1.526068 0.095061 0.000000 9 1 0 1.526068 -0.095061 0.000000 10 1 0 -0.474121 2.288850 0.000000 11 1 0 1.066671 2.287860 0.880517 12 1 0 1.066671 2.287860 -0.880517 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7497358 3.7025477 3.4904924 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 115.5260489480 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= 3.62D-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-13362/508342/Gau-1632.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000402 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=15111709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.226911456 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 0.000076979 0.000000000 0.000155258 2 6 0.000281484 0.000000000 -0.000140324 3 6 -0.000281484 0.000000000 0.000140324 4 6 -0.000076979 0.000000000 -0.000155258 5 1 0.000083951 0.000000000 0.000042879 6 1 0.000007379 -0.000008847 0.000034740 7 1 0.000007379 0.000008847 0.000034740 8 1 0.000065933 0.000000000 -0.000048177 9 1 -0.000065933 0.000000000 0.000048177 10 1 -0.000083951 0.000000000 -0.000042879 11 1 -0.000007379 -0.000008847 -0.000034740 12 1 -0.000007379 0.000008847 -0.000034740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281484 RMS 0.000090428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128273 RMS 0.000050650 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= -9.30D-06 DEPred=-8.21D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1938D-02 Trust test= 1.13D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00595 0.00595 0.01560 0.01560 0.02942 Eigenvalues --- 0.06361 0.07012 0.07012 0.07106 0.15706 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.16523 0.19590 0.22000 0.31058 Eigenvalues --- 0.32774 0.33976 0.33976 0.33976 0.34090 Eigenvalues --- 0.34300 0.34520 0.34632 0.35315 0.58982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.15284200D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16207 -0.16207 Iteration 1 RMS(Cart)= 0.00048115 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 3.11D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83933 -0.00004 0.00007 -0.00035 -0.00029 2.83905 R2 2.07037 -0.00006 -0.00011 -0.00009 -0.00021 2.07017 R3 2.07616 0.00002 0.00011 -0.00001 0.00010 2.07626 R4 2.07616 0.00002 0.00011 -0.00001 0.00010 2.07626 R5 2.52390 -0.00013 0.00007 -0.00032 -0.00025 2.52365 R6 2.06351 0.00008 0.00006 0.00022 0.00028 2.06379 R7 2.83933 -0.00004 0.00007 -0.00035 -0.00029 2.83905 R8 2.06351 0.00008 0.00006 0.00022 0.00028 2.06379 R9 2.07037 -0.00006 -0.00011 -0.00009 -0.00021 2.07017 R10 2.07616 0.00002 0.00011 -0.00001 0.00010 2.07626 R11 2.07616 0.00002 0.00011 -0.00001 0.00010 2.07626 A1 1.94556 0.00009 0.00035 0.00042 0.00076 1.94632 A2 1.94350 0.00001 0.00008 -0.00005 0.00003 1.94353 A3 1.94350 0.00001 0.00008 -0.00005 0.00003 1.94353 A4 1.88411 -0.00005 0.00003 -0.00026 -0.00023 1.88388 A5 1.88411 -0.00005 0.00003 -0.00026 -0.00023 1.88388 A6 1.85943 -0.00003 -0.00060 0.00017 -0.00044 1.85900 A7 2.18581 0.00012 0.00057 0.00011 0.00068 2.18649 A8 2.02629 -0.00004 -0.00019 -0.00007 -0.00026 2.02603 A9 2.07109 -0.00007 -0.00038 -0.00004 -0.00042 2.07067 A10 2.18581 0.00012 0.00057 0.00011 0.00068 2.18649 A11 2.07109 -0.00007 -0.00038 -0.00004 -0.00042 2.07067 A12 2.02629 -0.00004 -0.00019 -0.00007 -0.00026 2.02603 A13 1.94556 0.00009 0.00035 0.00042 0.00076 1.94632 A14 1.94350 0.00001 0.00008 -0.00005 0.00003 1.94353 A15 1.94350 0.00001 0.00008 -0.00005 0.00003 1.94353 A16 1.88411 -0.00005 0.00003 -0.00026 -0.00023 1.88388 A17 1.88411 -0.00005 0.00003 -0.00026 -0.00023 1.88388 A18 1.85943 -0.00003 -0.00060 0.00017 -0.00044 1.85900 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 2.10529 0.00001 0.00033 -0.00007 0.00025 2.10554 D4 -1.03630 0.00001 0.00033 -0.00007 0.00025 -1.03605 D5 -2.10529 -0.00001 -0.00033 0.00007 -0.00025 -2.10554 D6 1.03630 -0.00001 -0.00033 0.00007 -0.00025 1.03605 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.10529 0.00001 0.00033 -0.00007 0.00025 2.10554 D13 -2.10529 -0.00001 -0.00033 0.00007 -0.00025 -2.10554 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.03630 0.00001 0.00033 -0.00007 0.00025 -1.03605 D16 1.03630 -0.00001 -0.00033 0.00007 -0.00025 1.03605 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-3.076378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006177 0.000000 0.006419 2 6 0 0.002940 0.000000 1.508774 3 6 0 1.091512 0.000000 2.282380 4 6 0 1.088275 0.000000 3.784735 5 1 0 0.068265 0.000000 4.184321 6 1 0 1.608892 -0.880418 4.185963 7 1 0 1.608892 0.880418 4.185963 8 1 0 2.073434 0.000000 1.804324 9 1 0 -0.978982 0.000000 1.986830 10 1 0 1.026187 0.000000 -0.393167 11 1 0 -0.514440 -0.880418 -0.394809 12 1 0 -0.514440 0.880418 -0.394809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502359 0.000000 3 C 2.521498 1.335460 0.000000 4 C 3.930218 2.521498 1.502359 0.000000 5 H 4.178363 2.676344 2.159725 1.095486 0.000000 6 H 4.562063 3.243695 2.160195 1.098709 1.774449 7 H 4.562063 3.243695 2.160195 1.098709 1.774449 8 H 2.739710 2.091481 1.092111 2.211914 3.112087 9 H 2.211914 1.092111 2.091481 2.739710 2.434275 10 H 1.095486 2.159725 2.676344 4.178363 4.676645 11 H 1.098709 2.160195 3.243695 4.562063 4.699267 12 H 1.098709 2.160195 3.243695 4.562063 4.699267 6 7 8 9 10 6 H 0.000000 7 H 1.760836 0.000000 8 H 2.581305 2.581305 0.000000 9 H 3.508334 3.508334 3.057866 0.000000 10 H 4.699267 4.699267 2.434275 3.112087 0.000000 11 H 5.048961 5.347200 3.508334 2.581305 1.774449 12 H 5.347200 5.048961 3.508334 2.581305 1.774449 11 12 11 H 0.000000 12 H 1.760836 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 0.545118 1.887988 0.000000 2 6 0 0.545118 0.385629 0.000000 3 6 0 -0.545118 -0.385629 0.000000 4 6 0 -0.545118 -1.887988 0.000000 5 1 0 0.474028 -2.289771 0.000000 6 1 0 -1.066599 -2.288093 0.880418 7 1 0 -1.066599 -2.288093 -0.880418 8 1 0 -1.526007 0.094541 0.000000 9 1 0 1.526007 -0.094541 0.000000 10 1 0 -0.474028 2.289771 0.000000 11 1 0 1.066599 2.288093 0.880418 12 1 0 1.066599 2.288093 -0.880418 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7675861 3.7019091 3.4900709 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 115.5259617111 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= 3.62D-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-13362/508342/Gau-1632.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 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=15111709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.226911778 A.U. after 6 cycles NFock= 6 Conv=0.32D-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 -0.000034268 -0.000000000 0.000025376 2 6 0.000006549 -0.000000000 -0.000020528 3 6 -0.000006549 0.000000000 0.000020528 4 6 0.000034268 0.000000000 -0.000025376 5 1 -0.000008166 -0.000000000 0.000010430 6 1 -0.000009606 -0.000002833 0.000002387 7 1 -0.000009606 0.000002833 0.000002387 8 1 0.000004675 -0.000000000 0.000005195 9 1 -0.000004675 0.000000000 -0.000005195 10 1 0.000008166 0.000000000 -0.000010430 11 1 0.000009606 -0.000002833 -0.000002387 12 1 0.000009606 0.000002833 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034268 RMS 0.000012290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014355 RMS 0.000006243 Search for a local minimum. Step number 4 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 4 DE= -3.21D-07 DEPred=-3.08D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.05D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00595 0.00595 0.01560 0.01560 0.02942 Eigenvalues --- 0.06763 0.07006 0.07006 0.07106 0.14175 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16143 0.16620 0.18989 0.22000 0.31058 Eigenvalues --- 0.32807 0.33976 0.33976 0.33976 0.34081 Eigenvalues --- 0.34300 0.34618 0.34632 0.35910 0.59541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.94334280D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13608 -0.16262 0.02654 Iteration 1 RMS(Cart)= 0.00005088 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83905 -0.00001 -0.00005 0.00001 -0.00004 2.83900 R2 2.07017 0.00001 -0.00001 0.00004 0.00003 2.07020 R3 2.07626 -0.00000 -0.00000 0.00000 -0.00000 2.07626 R4 2.07626 -0.00000 -0.00000 0.00000 -0.00000 2.07626 R5 2.52365 0.00001 -0.00004 0.00007 0.00003 2.52368 R6 2.06379 0.00000 0.00003 -0.00002 0.00001 2.06380 R7 2.83905 -0.00001 -0.00005 0.00001 -0.00004 2.83900 R8 2.06379 0.00000 0.00003 -0.00002 0.00001 2.06380 R9 2.07017 0.00001 -0.00001 0.00004 0.00003 2.07020 R10 2.07626 -0.00000 -0.00000 0.00000 -0.00000 2.07626 R11 2.07626 -0.00000 -0.00000 0.00000 -0.00000 2.07626 A1 1.94632 0.00001 0.00005 -0.00002 0.00003 1.94635 A2 1.94353 0.00000 -0.00001 0.00004 0.00004 1.94356 A3 1.94353 0.00000 -0.00001 0.00004 0.00004 1.94356 A4 1.88388 -0.00001 -0.00004 -0.00005 -0.00008 1.88380 A5 1.88388 -0.00001 -0.00004 -0.00005 -0.00008 1.88380 A6 1.85900 0.00000 0.00004 0.00002 0.00006 1.85906 A7 2.18649 0.00001 -0.00000 0.00007 0.00007 2.18656 A8 2.02603 -0.00001 -0.00000 -0.00008 -0.00008 2.02595 A9 2.07067 0.00000 0.00001 0.00001 0.00001 2.07068 A10 2.18649 0.00001 -0.00000 0.00007 0.00007 2.18656 A11 2.07067 0.00000 0.00001 0.00001 0.00001 2.07068 A12 2.02603 -0.00001 -0.00000 -0.00008 -0.00008 2.02595 A13 1.94632 0.00001 0.00005 -0.00002 0.00003 1.94635 A14 1.94353 0.00000 -0.00001 0.00004 0.00004 1.94356 A15 1.94353 0.00000 -0.00001 0.00004 0.00004 1.94356 A16 1.88388 -0.00001 -0.00004 -0.00005 -0.00008 1.88380 A17 1.88388 -0.00001 -0.00004 -0.00005 -0.00008 1.88380 A18 1.85900 0.00000 0.00004 0.00002 0.00006 1.85906 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 2.10554 -0.00000 -0.00002 -0.00004 -0.00006 2.10548 D4 -1.03605 -0.00000 -0.00002 -0.00004 -0.00006 -1.03611 D5 -2.10554 0.00000 0.00002 0.00004 0.00006 -2.10548 D6 1.03605 0.00000 0.00002 0.00004 0.00006 1.03611 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.10554 -0.00000 -0.00002 -0.00004 -0.00006 2.10548 D13 -2.10554 0.00000 0.00002 0.00004 0.00006 -2.10548 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.03605 -0.00000 -0.00002 -0.00004 -0.00006 -1.03611 D16 1.03605 0.00000 0.00002 0.00004 0.00006 1.03611 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-5.238372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3355 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5024 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.5161 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.3558 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3558 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.9385 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.9385 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.5127 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2765 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.0829 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.6406 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.2765 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.6406 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.0829 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.5161 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.3558 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3558 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.9385 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.9385 -DE/DX = 0.0 ! ! A18 A(6,4,7) 106.5127 -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) 120.6387 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -59.3613 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -120.6387 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 59.3613 -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) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 120.6387 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -120.6387 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -59.3613 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 59.3613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006177 0.000000 0.006419 2 6 0 0.002940 0.000000 1.508774 3 6 0 1.091512 0.000000 2.282380 4 6 0 1.088275 0.000000 3.784735 5 1 0 0.068265 0.000000 4.184321 6 1 0 1.608892 -0.880418 4.185963 7 1 0 1.608892 0.880418 4.185963 8 1 0 2.073434 0.000000 1.804324 9 1 0 -0.978982 0.000000 1.986830 10 1 0 1.026187 0.000000 -0.393167 11 1 0 -0.514440 -0.880418 -0.394809 12 1 0 -0.514440 0.880418 -0.394809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502359 0.000000 3 C 2.521498 1.335460 0.000000 4 C 3.930218 2.521498 1.502359 0.000000 5 H 4.178363 2.676344 2.159725 1.095486 0.000000 6 H 4.562063 3.243695 2.160195 1.098709 1.774449 7 H 4.562063 3.243695 2.160195 1.098709 1.774449 8 H 2.739710 2.091481 1.092111 2.211914 3.112087 9 H 2.211914 1.092111 2.091481 2.739710 2.434275 10 H 1.095486 2.159725 2.676344 4.178363 4.676645 11 H 1.098709 2.160195 3.243695 4.562063 4.699267 12 H 1.098709 2.160195 3.243695 4.562063 4.699267 6 7 8 9 10 6 H 0.000000 7 H 1.760836 0.000000 8 H 2.581305 2.581305 0.000000 9 H 3.508334 3.508334 3.057866 0.000000 10 H 4.699267 4.699267 2.434275 3.112087 0.000000 11 H 5.048961 5.347200 3.508334 2.581305 1.774449 12 H 5.347200 5.048961 3.508334 2.581305 1.774449 11 12 11 H 0.000000 12 H 1.760836 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 0.545118 1.887988 -0.000000 2 6 0 0.545118 0.385629 0.000000 3 6 0 -0.545118 -0.385629 -0.000000 4 6 0 -0.545118 -1.887988 -0.000000 5 1 0 0.474028 -2.289771 0.000000 6 1 0 -1.066599 -2.288093 0.880418 7 1 0 -1.066599 -2.288093 -0.880418 8 1 0 -1.526007 0.094541 -0.000000 9 1 0 1.526007 -0.094541 -0.000000 10 1 0 -0.474028 2.289771 0.000000 11 1 0 1.066599 2.288093 0.880418 12 1 0 1.066599 2.288093 -0.880418 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7675861 3.7019091 3.4900709 ********************************************************************** 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 -- -10.17816 -10.17733 -10.17696 -10.17692 -0.78911 Alpha occ. eigenvalues -- -0.72169 -0.63720 -0.54070 -0.43725 -0.43488 Alpha occ. eigenvalues -- -0.41041 -0.39743 -0.36920 -0.35589 -0.33510 Alpha occ. eigenvalues -- -0.23498 Alpha virt. eigenvalues -- 0.03629 0.12124 0.12217 0.12653 0.17281 Alpha virt. eigenvalues -- 0.17642 0.18400 0.18613 0.18692 0.24719 Alpha virt. eigenvalues -- 0.30756 0.43275 0.50211 0.51438 0.53954 Alpha virt. eigenvalues -- 0.56577 0.58808 0.62137 0.67410 0.70386 Alpha virt. eigenvalues -- 0.72623 0.74346 0.77520 0.78682 0.86724 Alpha virt. eigenvalues -- 0.88432 0.88815 0.89529 0.92312 0.93574 Alpha virt. eigenvalues -- 0.95744 0.96461 1.16137 1.21703 1.28585 Alpha virt. eigenvalues -- 1.37874 1.41090 1.47167 1.65986 1.76337 Alpha virt. eigenvalues -- 1.80411 1.87375 1.92346 1.94863 2.05358 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27993 2.29008 2.29739 Alpha virt. eigenvalues -- 2.37090 2.41739 2.47574 2.65691 2.83770 Alpha virt. eigenvalues -- 2.93760 4.11344 4.18965 4.32329 4.44517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097414 0.374173 -0.028310 0.006051 0.000063 -0.000161 2 C 0.374173 4.801797 0.723356 -0.028310 -0.005749 -0.000781 3 C -0.028310 0.723356 4.801797 0.374173 -0.035613 -0.030868 4 C 0.006051 -0.028310 0.374173 5.097414 0.373300 0.367475 5 H 0.000063 -0.005749 -0.035613 0.373300 0.563095 -0.028746 6 H -0.000161 -0.000781 -0.030868 0.367475 -0.028746 0.578530 7 H -0.000161 -0.000781 -0.030868 0.367475 -0.028746 -0.037468 8 H -0.012936 -0.045196 0.363153 -0.058916 0.004750 -0.000635 9 H -0.058916 0.363153 -0.045196 -0.012936 0.007511 0.000178 10 H 0.373300 -0.035613 -0.005749 0.000063 0.000019 -0.000000 11 H 0.367475 -0.030868 -0.000781 -0.000161 -0.000000 0.000020 12 H 0.367475 -0.030868 -0.000781 -0.000161 -0.000000 -0.000005 7 8 9 10 11 12 1 C -0.000161 -0.012936 -0.058916 0.373300 0.367475 0.367475 2 C -0.000781 -0.045196 0.363153 -0.035613 -0.030868 -0.030868 3 C -0.030868 0.363153 -0.045196 -0.005749 -0.000781 -0.000781 4 C 0.367475 -0.058916 -0.012936 0.000063 -0.000161 -0.000161 5 H -0.028746 0.004750 0.007511 0.000019 -0.000000 -0.000000 6 H -0.037468 -0.000635 0.000178 -0.000000 0.000020 -0.000005 7 H 0.578530 -0.000635 0.000178 -0.000000 -0.000005 0.000020 8 H -0.000635 0.620563 0.007243 0.007511 0.000178 0.000178 9 H 0.000178 0.007243 0.620563 0.004750 -0.000635 -0.000635 10 H -0.000000 0.007511 0.004750 0.563095 -0.028746 -0.028746 11 H -0.000005 0.000178 -0.000635 -0.028746 0.578530 -0.037468 12 H 0.000020 0.000178 -0.000635 -0.028746 -0.037468 0.578530 Mulliken charges: 1 1 C -0.485466 2 C -0.084313 3 C -0.084313 4 C -0.485466 5 H 0.150119 6 H 0.152461 7 H 0.152461 8 H 0.114740 9 H 0.114740 10 H 0.150119 11 H 0.152461 12 H 0.152461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030426 2 C 0.030426 3 C 0.030426 4 C -0.030426 Electronic spatial extent (au): = 400.4977 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= -25.1306 YY= -25.3757 ZZ= -27.5807 XY= 0.3269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8984 YY= 0.6533 ZZ= -1.5517 XY= 0.3269 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= -105.1353 YYYY= -406.0150 ZZZZ= -41.8474 XXXY= -55.9402 XXXZ= 0.0000 YYYX= -54.7379 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.7942 XXZZ= -24.0441 YYZZ= -71.3508 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4357 N-N= 1.155259617111D+02 E-N=-5.940049382257D+02 KE= 1.555979794637D+02 Symmetry AG KE= 7.649384072817D+01 Symmetry BG KE= 1.923057350661D+00 Symmetry AU KE= 4.114118936504D+00 Symmetry BU KE= 7.306696244839D+01 B after Tr= -0.004458 0.000000 0.001290 Rot= 1.000000 -0.000000 -0.000622 -0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50235868 B2=1.33546038 B3=1.50235868 B4=1.09548561 B5=1.09870888 B6=1.09870888 B7=1.09211149 B8=1.09211149 B9=1.09548561 B10=1.09870888 B11=1.09870888 A1=125.2764928 A2=125.2764928 A3=111.51606377 A4=111.35583794 A5=111.35583794 A6=116.08292426 A7=116.08292426 A8=111.51606377 A9=111.35583794 A10=111.35583794 D1=180. D2=0. D3=120.63869762 D4=-120.63869762 D5=180. D6=180. D7=0. D8=120.63869762 D9=-120.63869762 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H8\BESSELMAN\23-Jul-2020\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8 trans 2-butene\\0 ,1\C,0.0061771239,0.,0.0064188336\C,0.0029401669,0.,1.5087740291\C,1.0 91511833,0.,2.2823799705\C,1.0882748761,0.,3.784735166\H,0.0682651207, 0.,4.1843209652\H,1.6088921474,-0.8804177574,4.1859625866\H,1.60889214 74,0.8804177574,4.1859625866\H,2.0734335079,0.,1.8043241801\H,-0.97898 15079,0.,1.9868298195\H,1.0261868793,0.,-0.3931669656\H,-0.5144401475, -0.8804177574,-0.394808587\H,-0.5144401475,0.8804177574,-0.394808587\\ Version=ES64L-G16RevC.01\State=1-AG\HF=-157.2269118\RMSD=3.213e-09\RMS F=1.229e-05\Dipole=0.,0.,0.\Quadrupole=0.66686,-1.153633,0.486773,0.,0 .2434504,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 34.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 07:35:10 2020. 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-13362/508342/Gau-1632.chk" ------------------- C4H8 trans 2-butene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0061771239,0.,0.0064188336 C,0,0.0029401669,0.,1.5087740291 C,0,1.091511833,0.,2.2823799705 C,0,1.0882748761,0.,3.784735166 H,0,0.0682651207,0.,4.1843209652 H,0,1.6088921474,-0.8804177574,4.1859625866 H,0,1.6088921474,0.8804177574,4.1859625866 H,0,2.0734335079,0.,1.8043241801 H,0,-0.9789815079,0.,1.9868298195 H,0,1.0261868793,0.,-0.3931669656 H,0,-0.5144401475,-0.8804177574,-0.394808587 H,0,-0.5144401475,0.8804177574,-0.394808587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3355 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5024 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.5161 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.3558 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.3558 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.9385 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 107.9385 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.5127 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2765 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.0829 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.6406 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.2765 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.6406 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.0829 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.5161 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.3558 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.3558 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.9385 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.9385 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 106.5127 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) 120.6387 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) -59.3613 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -120.6387 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) 59.3613 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) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 120.6387 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) -120.6387 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -59.3613 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 59.3613 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 0.006177 -0.000000 0.006419 2 6 0 0.002940 0.000000 1.508774 3 6 0 1.091512 -0.000000 2.282380 4 6 0 1.088275 0.000000 3.784735 5 1 0 0.068265 0.000000 4.184321 6 1 0 1.608892 -0.880418 4.185963 7 1 0 1.608892 0.880418 4.185963 8 1 0 2.073434 -0.000000 1.804324 9 1 0 -0.978982 0.000000 1.986830 10 1 0 1.026187 -0.000000 -0.393167 11 1 0 -0.514440 -0.880418 -0.394809 12 1 0 -0.514440 0.880418 -0.394809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502359 0.000000 3 C 2.521498 1.335460 0.000000 4 C 3.930218 2.521498 1.502359 0.000000 5 H 4.178363 2.676344 2.159725 1.095486 0.000000 6 H 4.562063 3.243695 2.160195 1.098709 1.774449 7 H 4.562063 3.243695 2.160195 1.098709 1.774449 8 H 2.739710 2.091481 1.092111 2.211914 3.112087 9 H 2.211914 1.092111 2.091481 2.739710 2.434275 10 H 1.095486 2.159725 2.676344 4.178363 4.676645 11 H 1.098709 2.160195 3.243695 4.562063 4.699267 12 H 1.098709 2.160195 3.243695 4.562063 4.699267 6 7 8 9 10 6 H 0.000000 7 H 1.760836 0.000000 8 H 2.581305 2.581305 0.000000 9 H 3.508334 3.508334 3.057866 0.000000 10 H 4.699267 4.699267 2.434275 3.112087 0.000000 11 H 5.048961 5.347200 3.508334 2.581305 1.774449 12 H 5.347200 5.048961 3.508334 2.581305 1.774449 11 12 11 H 0.000000 12 H 1.760836 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 0.545118 1.887988 -0.000000 2 6 0 0.545118 0.385629 -0.000000 3 6 0 -0.545118 -0.385629 -0.000000 4 6 0 -0.545118 -1.887988 -0.000000 5 1 0 0.474028 -2.289771 -0.000000 6 1 0 -1.066599 -2.288093 0.880418 7 1 0 -1.066599 -2.288093 -0.880418 8 1 0 -1.526007 0.094541 0.000000 9 1 0 1.526007 -0.094541 0.000000 10 1 0 -0.474028 2.289771 -0.000000 11 1 0 1.066599 2.288093 0.880418 12 1 0 1.066599 2.288093 -0.880418 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7675861 3.7019091 3.4900709 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 115.5259617111 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= 3.62D-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-13362/508342/Gau-1632.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=15111709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.226911778 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15081532. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.33D-15 5.56D-09 XBig12= 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 1.68D-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= 6.21D-06 5.80D-04. 16 vectors produced by pass 5 Test12= 5.33D-15 5.56D-09 XBig12= 6.77D-09 1.63D-05. 4 vectors produced by pass 6 Test12= 5.33D-15 5.56D-09 XBig12= 5.70D-12 4.02D-07. 1 vectors produced by pass 7 Test12= 5.33D-15 5.56D-09 XBig12= 6.02D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 111 with 18 vectors. Isotropic polarizability for W= 0.000000 43.52 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 -- -10.17816 -10.17733 -10.17696 -10.17692 -0.78911 Alpha occ. eigenvalues -- -0.72169 -0.63720 -0.54070 -0.43725 -0.43488 Alpha occ. eigenvalues -- -0.41041 -0.39743 -0.36920 -0.35589 -0.33510 Alpha occ. eigenvalues -- -0.23498 Alpha virt. eigenvalues -- 0.03629 0.12124 0.12217 0.12653 0.17281 Alpha virt. eigenvalues -- 0.17642 0.18400 0.18613 0.18692 0.24719 Alpha virt. eigenvalues -- 0.30756 0.43275 0.50211 0.51438 0.53954 Alpha virt. eigenvalues -- 0.56577 0.58808 0.62137 0.67410 0.70386 Alpha virt. eigenvalues -- 0.72623 0.74346 0.77520 0.78682 0.86724 Alpha virt. eigenvalues -- 0.88432 0.88815 0.89529 0.92312 0.93574 Alpha virt. eigenvalues -- 0.95744 0.96461 1.16137 1.21703 1.28585 Alpha virt. eigenvalues -- 1.37874 1.41090 1.47167 1.65986 1.76337 Alpha virt. eigenvalues -- 1.80411 1.87375 1.92346 1.94863 2.05358 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27993 2.29008 2.29739 Alpha virt. eigenvalues -- 2.37090 2.41739 2.47574 2.65691 2.83770 Alpha virt. eigenvalues -- 2.93760 4.11344 4.18965 4.32329 4.44517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097414 0.374173 -0.028310 0.006051 0.000063 -0.000161 2 C 0.374173 4.801797 0.723356 -0.028310 -0.005749 -0.000781 3 C -0.028310 0.723356 4.801797 0.374173 -0.035613 -0.030868 4 C 0.006051 -0.028310 0.374173 5.097414 0.373300 0.367475 5 H 0.000063 -0.005749 -0.035613 0.373300 0.563095 -0.028746 6 H -0.000161 -0.000781 -0.030868 0.367475 -0.028746 0.578530 7 H -0.000161 -0.000781 -0.030868 0.367475 -0.028746 -0.037468 8 H -0.012936 -0.045196 0.363153 -0.058916 0.004750 -0.000635 9 H -0.058916 0.363153 -0.045196 -0.012936 0.007511 0.000178 10 H 0.373300 -0.035613 -0.005749 0.000063 0.000019 -0.000000 11 H 0.367475 -0.030868 -0.000781 -0.000161 -0.000000 0.000020 12 H 0.367475 -0.030868 -0.000781 -0.000161 -0.000000 -0.000005 7 8 9 10 11 12 1 C -0.000161 -0.012936 -0.058916 0.373300 0.367475 0.367475 2 C -0.000781 -0.045196 0.363153 -0.035613 -0.030868 -0.030868 3 C -0.030868 0.363153 -0.045196 -0.005749 -0.000781 -0.000781 4 C 0.367475 -0.058916 -0.012936 0.000063 -0.000161 -0.000161 5 H -0.028746 0.004750 0.007511 0.000019 -0.000000 -0.000000 6 H -0.037468 -0.000635 0.000178 -0.000000 0.000020 -0.000005 7 H 0.578530 -0.000635 0.000178 -0.000000 -0.000005 0.000020 8 H -0.000635 0.620563 0.007243 0.007511 0.000178 0.000178 9 H 0.000178 0.007243 0.620563 0.004750 -0.000635 -0.000635 10 H -0.000000 0.007511 0.004750 0.563095 -0.028746 -0.028746 11 H -0.000005 0.000178 -0.000635 -0.028746 0.578530 -0.037468 12 H 0.000020 0.000178 -0.000635 -0.028746 -0.037468 0.578530 Mulliken charges: 1 1 C -0.485466 2 C -0.084313 3 C -0.084313 4 C -0.485466 5 H 0.150118 6 H 0.152461 7 H 0.152461 8 H 0.114739 9 H 0.114739 10 H 0.150118 11 H 0.152461 12 H 0.152461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030426 2 C 0.030426 3 C 0.030426 4 C -0.030426 APT charges: 1 1 C 0.088949 2 C 0.025188 3 C 0.025188 4 C 0.088949 5 H -0.020244 6 H -0.037152 7 H -0.037152 8 H -0.019588 9 H -0.019588 10 H -0.020244 11 H -0.037152 12 H -0.037152 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005600 2 C 0.005600 3 C 0.005600 4 C -0.005600 Electronic spatial extent (au): = 400.4977 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= -25.1306 YY= -25.3757 ZZ= -27.5807 XY= 0.3269 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8984 YY= 0.6533 ZZ= -1.5517 XY= 0.3269 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= -105.1353 YYYY= -406.0150 ZZZZ= -41.8474 XXXY= -55.9402 XXXZ= -0.0000 YYYX= -54.7379 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -81.7942 XXZZ= -24.0441 YYZZ= -71.3508 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -15.4357 N-N= 1.155259617111D+02 E-N=-5.940049357002D+02 KE= 1.555979786578D+02 Symmetry AG KE= 7.649384039990D+01 Symmetry BG KE= 1.923057309490D+00 Symmetry AU KE= 4.114118780767D+00 Symmetry BU KE= 7.306696216765D+01 Exact polarizability: 46.461 9.732 54.902 0.000 0.000 29.192 Approx polarizability: 69.716 15.027 66.703 -0.000 -0.000 39.400 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 --- -10.0169 -5.2390 0.0006 0.0007 0.0010 5.9161 Low frequencies --- 180.4250 233.7337 244.9265 Diagonal vibrational polarizability: 0.8871729 0.6550157 3.2098963 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 -- 180.4250 233.7335 244.9265 Red. masses -- 1.0672 1.2615 2.1406 Frc consts -- 0.0205 0.0406 0.0757 IR Inten -- 1.1248 0.0000 2.9198 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 0.00 0.00 -0.34 0.00 0.00 -0.31 0.00 0.00 -0.44 6 1 0.35 0.05 0.26 0.31 0.07 0.22 0.15 -0.25 -0.16 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 -- 281.9314 501.9007 755.6880 Red. masses -- 2.3454 2.7716 1.3086 Frc consts -- 0.1098 0.4113 0.4403 IR Inten -- 1.0034 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 -0.30 -0.00 -0.18 -0.48 -0.00 0.00 0.00 0.15 6 1 -0.27 0.16 -0.00 -0.19 -0.09 -0.01 -0.01 0.28 0.09 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 -- 884.3147 998.7855 1011.3381 Red. masses -- 1.7504 1.2374 1.0542 Frc consts -- 0.8065 0.7273 0.6353 IR Inten -- 0.0000 14.3823 25.2203 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 0.10 0.28 0.00 0.08 0.35 0.00 -0.00 -0.00 0.03 6 1 0.16 -0.37 0.03 0.16 -0.27 0.04 -0.01 0.13 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 -- 1076.2414 1083.0349 1086.2613 Red. masses -- 1.5952 1.4392 3.3465 Frc consts -- 1.0887 0.9946 2.3266 IR Inten -- 0.0000 0.1646 1.3116 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 0.00 -0.00 -0.21 -0.00 -0.00 0.22 -0.08 -0.56 0.00 6 1 -0.06 -0.40 -0.12 0.06 0.42 0.13 -0.08 -0.10 -0.04 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 -- 1179.4003 1345.5597 1346.2107 Red. masses -- 2.0074 1.2841 1.2602 Frc consts -- 1.6452 1.3698 1.3455 IR Inten -- 0.0000 5.9711 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 0.08 0.55 0.00 0.02 -0.08 -0.00 0.01 0.01 -0.00 6 1 0.14 -0.10 0.07 -0.12 0.15 -0.04 0.03 0.03 0.03 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 -- 1441.8351 1443.6910 1509.9735 Red. masses -- 1.2710 1.2479 1.0447 Frc consts -- 1.5568 1.5324 1.4034 IR Inten -- 2.5394 0.0000 11.2346 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 -0.16 -0.36 -0.00 0.17 0.34 -0.00 -0.00 -0.00 0.51 6 1 0.03 -0.36 -0.18 -0.07 0.38 0.16 0.27 -0.22 0.04 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 -- 1510.2208 1519.8953 1527.6651 Red. masses -- 1.0457 1.0613 1.0438 Frc consts -- 1.4052 1.4445 1.4352 IR Inten -- 0.0000 0.0000 13.6313 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 -0.00 -0.00 0.51 -0.13 -0.25 -0.00 -0.14 -0.29 -0.00 6 1 0.27 -0.22 0.04 0.35 0.10 0.27 0.35 0.11 0.25 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 0.07 -0.00 9 1 0.00 0.00 -0.02 0.02 0.05 0.00 0.02 0.07 0.00 10 1 -0.00 -0.00 -0.51 0.13 0.25 -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 -- 1764.1749 3028.1947 3028.9147 Red. masses -- 5.5940 1.0376 1.0374 Frc consts -- 10.2578 5.6060 5.6073 IR Inten -- 0.0000 74.9010 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 -0.16 -0.00 0.28 -0.10 -0.00 0.28 -0.10 -0.00 6 1 0.06 0.15 0.07 -0.21 -0.15 0.37 -0.21 -0.16 0.37 7 1 0.06 0.15 -0.07 -0.21 -0.15 -0.37 -0.21 -0.16 -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 0.28 -0.10 0.00 -0.28 0.10 -0.00 11 1 -0.06 -0.15 0.07 -0.21 -0.15 -0.37 0.21 0.16 0.37 12 1 -0.06 -0.15 -0.07 -0.21 -0.15 0.37 0.21 0.16 -0.37 25 26 27 AU BG BU Frequencies -- 3073.2700 3073.5129 3110.2659 Red. masses -- 1.1000 1.1002 1.0977 Frc consts -- 6.1215 6.1232 6.2566 IR Inten -- 59.7659 0.0000 18.7638 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 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.55 -0.21 0.00 6 1 -0.24 -0.18 0.39 -0.24 -0.18 0.39 0.08 0.07 -0.16 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 -0.24 0.12 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.24 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 -- 3112.2154 3131.2188 3138.8939 Red. masses -- 1.0979 1.0933 1.0879 Frc consts -- 6.2652 6.3159 6.3152 IR Inten -- 0.0000 0.0000 85.5737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 2 6 -0.02 0.01 -0.00 0.05 -0.02 0.00 -0.05 0.02 -0.00 3 6 0.02 -0.01 -0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 4 6 -0.06 0.01 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 5 1 0.57 -0.22 -0.00 0.19 -0.07 0.00 0.22 -0.09 -0.00 6 1 0.08 0.07 -0.15 0.04 0.03 -0.07 0.03 0.03 -0.07 7 1 0.08 0.07 0.15 0.04 0.03 0.07 0.03 0.03 0.07 8 1 -0.22 0.10 -0.00 0.60 -0.29 0.00 0.59 -0.29 -0.00 9 1 0.22 -0.10 -0.00 -0.60 0.29 0.00 0.59 -0.29 0.00 10 1 -0.57 0.22 -0.00 -0.19 0.07 0.00 0.22 -0.09 0.00 11 1 -0.08 -0.07 -0.15 -0.04 -0.03 -0.07 0.03 0.03 0.07 12 1 -0.08 -0.07 0.15 -0.04 -0.03 0.07 0.03 0.03 -0.07 ------------------- - 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 -- 51.908729 487.516347 517.107324 X 0.321204 0.947010 0.000000 Y 0.947010 -0.321204 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.66858 0.17766 0.16750 Rotational constants (GHZ): 34.76759 3.70191 3.49007 Zero-point vibrational energy 284852.9 (Joules/Mol) 68.08149 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.59 336.29 352.39 405.64 722.12 (Kelvin) 1087.27 1272.33 1437.03 1455.09 1548.47 1558.25 1562.89 1696.89 1935.96 1936.90 2074.48 2077.15 2172.52 2172.87 2186.79 2197.97 2538.25 4356.90 4357.93 4421.75 4422.10 4474.98 4477.78 4505.13 4516.17 Zero-point correction= 0.108495 (Hartree/Particle) Thermal correction to Energy= 0.113960 Thermal correction to Enthalpy= 0.114904 Thermal correction to Gibbs Free Energy= 0.081757 Sum of electronic and zero-point Energies= -157.118417 Sum of electronic and thermal Energies= -157.112952 Sum of electronic and thermal Enthalpies= -157.112008 Sum of electronic and thermal Free Energies= -157.145155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.511 18.189 69.765 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.708 Vibrational 69.734 12.227 9.064 Vibration 1 0.629 1.866 2.324 Vibration 2 0.654 1.789 1.850 Vibration 3 0.660 1.771 1.767 Vibration 4 0.681 1.707 1.522 Vibration 5 0.857 1.246 0.653 Q Log10(Q) Ln(Q) Total Bot 0.248056D-37 -37.605451 -86.589750 Total V=0 0.198898D+13 12.298630 28.318641 Vib (Bot) 0.734286D-49 -49.134135 -113.135527 Vib (Bot) 1 0.111304D+01 0.046512 0.107099 Vib (Bot) 2 0.841275D+00 -0.075062 -0.172836 Vib (Bot) 3 0.798757D+00 -0.097586 -0.224699 Vib (Bot) 4 0.681248D+00 -0.166695 -0.383829 Vib (Bot) 5 0.326908D+00 -0.485574 -1.118076 Vib (V=0) 0.588769D+01 0.769945 1.772864 Vib (V=0) 1 0.172019D+01 0.235577 0.542436 Vib (V=0) 2 0.147864D+01 0.169864 0.391125 Vib (V=0) 3 0.144234D+01 0.159069 0.366270 Vib (V=0) 4 0.134504D+01 0.128736 0.296426 Vib (V=0) 5 0.109739D+01 0.040359 0.092930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.204749D+05 4.311221 9.926953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034263 -0.000000000 0.000025410 2 6 0.000006602 -0.000000000 -0.000020501 3 6 -0.000006602 0.000000000 0.000020501 4 6 0.000034263 0.000000000 -0.000025410 5 1 -0.000008164 0.000000000 0.000010435 6 1 -0.000009603 -0.000002836 0.000002394 7 1 -0.000009603 0.000002836 0.000002394 8 1 0.000004676 -0.000000000 0.000005197 9 1 -0.000004676 -0.000000000 -0.000005197 10 1 0.000008164 0.000000000 -0.000010435 11 1 0.000009603 -0.000002836 -0.000002394 12 1 0.000009603 0.000002836 -0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034263 RMS 0.000012292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014289 RMS 0.000006242 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 --- 0.00237 0.00245 0.01645 0.02137 0.03153 Eigenvalues --- 0.05871 0.06041 0.06046 0.06084 0.11153 Eigenvalues --- 0.12029 0.12607 0.12731 0.13583 0.14309 Eigenvalues --- 0.14956 0.15261 0.17953 0.18704 0.31619 Eigenvalues --- 0.32071 0.32871 0.32916 0.33646 0.33877 Eigenvalues --- 0.34551 0.34709 0.34855 0.35086 0.63605 Angle between quadratic step and forces= 32.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83905 -0.00001 0.00000 -0.00005 -0.00005 2.83900 R2 2.07017 0.00001 0.00000 0.00004 0.00004 2.07021 R3 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 R4 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 R5 2.52365 0.00001 0.00000 0.00001 0.00001 2.52367 R6 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R7 2.83905 -0.00001 0.00000 -0.00005 -0.00005 2.83900 R8 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R9 2.07017 0.00001 0.00000 0.00004 0.00004 2.07021 R10 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 R11 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A1 1.94632 0.00001 0.00000 0.00004 0.00004 1.94636 A2 1.94353 0.00000 0.00000 0.00003 0.00003 1.94356 A3 1.94353 0.00000 0.00000 0.00003 0.00003 1.94356 A4 1.88388 -0.00001 0.00000 -0.00009 -0.00009 1.88379 A5 1.88388 -0.00001 0.00000 -0.00009 -0.00009 1.88379 A6 1.85900 0.00000 0.00000 0.00007 0.00007 1.85907 A7 2.18649 0.00001 0.00000 0.00007 0.00007 2.18655 A8 2.02603 -0.00001 0.00000 -0.00008 -0.00008 2.02595 A9 2.07067 0.00000 0.00000 0.00001 0.00001 2.07068 A10 2.18649 0.00001 0.00000 0.00007 0.00007 2.18655 A11 2.07067 0.00000 0.00000 0.00001 0.00001 2.07068 A12 2.02603 -0.00001 0.00000 -0.00008 -0.00008 2.02595 A13 1.94632 0.00001 0.00000 0.00004 0.00004 1.94636 A14 1.94353 0.00000 0.00000 0.00003 0.00003 1.94356 A15 1.94353 0.00000 0.00000 0.00003 0.00003 1.94356 A16 1.88388 -0.00001 0.00000 -0.00009 -0.00009 1.88379 A17 1.88388 -0.00001 0.00000 -0.00009 -0.00009 1.88379 A18 1.85900 0.00000 0.00000 0.00007 0.00007 1.85907 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 2.10554 -0.00000 0.00000 -0.00007 -0.00007 2.10547 D4 -1.03605 -0.00000 0.00000 -0.00007 -0.00007 -1.03612 D5 -2.10554 0.00000 0.00000 0.00007 0.00007 -2.10547 D6 1.03605 0.00000 0.00000 0.00007 0.00007 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 2.10554 -0.00000 0.00000 -0.00007 -0.00007 2.10547 D13 -2.10554 0.00000 0.00000 0.00007 0.00007 -2.10547 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.03605 -0.00000 0.00000 -0.00007 -0.00007 -1.03612 D16 1.03605 0.00000 0.00000 0.00007 0.00007 1.03612 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-6.157097D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3355 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5024 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.5161 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.3558 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3558 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.9385 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.9385 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.5127 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2765 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.0829 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.6406 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.2765 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.6406 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.0829 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.5161 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.3558 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3558 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.9385 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.9385 -DE/DX = 0.0 ! ! A18 A(6,4,7) 106.5127 -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) 120.6387 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -59.3613 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -120.6387 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 59.3613 -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) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 120.6387 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -120.6387 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -59.3613 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 59.3613 -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 0.435183D+02 0.644875D+01 0.717520D+01 aniso 0.282734D+02 0.418969D+01 0.466166D+01 xx 0.464188D+02 0.687856D+01 0.765343D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.291922D+02 0.432584D+01 0.481315D+01 zx 0.971420D+01 0.143950D+01 0.160166D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.549439D+02 0.814184D+01 0.905902D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C4H8\BESSELMAN\23-Jul-2020\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C4H8 trans 2-butene\\0,1\C,0.0061771239,0.,0.0064188336\C,0.00294016 69,0.,1.5087740291\C,1.091511833,0.,2.2823799705\C,1.0882748761,0.,3.7 84735166\H,0.0682651207,0.,4.1843209652\H,1.6088921474,-0.8804177574,4 .1859625866\H,1.6088921474,0.8804177574,4.1859625866\H,2.0734335079,0. 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 07:35:19 2020.