Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391021/Gau-504811.inp" -scrdir="/scratch/webmo-1704971/391021/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 504813. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C4H10 gauche-butane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52926 B2 1.53057 B3 1.52926 B4 1.09265 B5 1.0937 B6 1.0937 B7 1.09607 B8 1.09607 B9 1.09607 B10 1.09607 B11 1.09265 B12 1.0937 B13 1.0937 A1 113.35655 A2 113.35655 A3 111.49263 A4 111.17538 A5 111.17538 A6 109.12636 A7 109.12636 A8 109.48302 A9 109.48302 A10 111.49263 A11 111.17538 A12 111.17538 D1 -60. D2 180. D3 -59.86757 D4 59.86757 D5 62.29538 D6 177.70462 D7 122.09696 D8 -122.09696 D9 180. D10 -59.86757 D11 59.86757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 estimate D2E/DX2 ! ! R2 R(1,12) 1.0926 estimate D2E/DX2 ! ! R3 R(1,13) 1.0937 estimate D2E/DX2 ! ! R4 R(1,14) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.5306 estimate D2E/DX2 ! ! R6 R(2,10) 1.0961 estimate D2E/DX2 ! ! R7 R(2,11) 1.0961 estimate D2E/DX2 ! ! R8 R(3,4) 1.5293 estimate D2E/DX2 ! ! R9 R(3,8) 1.0961 estimate D2E/DX2 ! ! R10 R(3,9) 1.0961 estimate D2E/DX2 ! ! R11 R(4,5) 1.0926 estimate D2E/DX2 ! ! R12 R(4,6) 1.0937 estimate D2E/DX2 ! ! R13 R(4,7) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.4926 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.1754 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.1754 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.6505 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.6505 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.5051 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3566 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.483 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.483 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.1264 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.1264 estimate D2E/DX2 ! ! A12 A(10,2,11) 106.0013 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3566 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.1264 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.1264 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.483 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.483 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.0013 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.4926 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1754 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.1754 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.6505 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.6505 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.5051 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -57.903 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 57.903 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -59.8676 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 62.2294 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 178.0355 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8676 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -178.0355 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -62.2294 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 62.2954 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 177.7046 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 177.7046 estimate D2E/DX2 ! ! D14 D(10,2,3,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) 55.4092 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 62.2954 estimate D2E/DX2 ! ! D17 D(11,2,3,8) -175.4092 estimate D2E/DX2 ! ! D18 D(11,2,3,9) -60.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -59.8676 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 59.8676 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 57.903 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 178.0355 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -62.2294 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -57.903 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 62.2294 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -178.0355 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= 74 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 1.529264 3 6 0 1.405150 0.000000 2.136062 4 6 0 2.240047 -1.215856 1.731971 5 1 0 3.235583 -1.185078 2.181237 6 1 0 1.761633 -2.146759 2.049344 7 1 0 2.367307 -1.264719 0.646796 8 1 0 1.925722 0.916843 1.836444 9 1 0 1.324629 0.041476 3.228382 10 1 0 -0.549052 0.875367 1.894833 11 1 0 -0.549052 -0.875367 1.894833 12 1 0 -1.016670 -0.000000 -0.400326 13 1 0 0.511968 0.882040 -0.395072 14 1 0 0.511968 -0.882040 -0.395072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529264 0.000000 3 C 2.556796 1.530572 0.000000 4 C 3.081532 2.556796 1.529264 0.000000 5 H 4.078137 3.506918 2.181040 1.092648 0.000000 6 H 3.451338 2.825316 2.177883 1.093704 1.764867 7 H 2.760797 2.825316 2.177883 1.093704 1.764867 8 H 2.814522 2.154847 1.096069 2.158267 2.500538 9 H 3.489815 2.154847 1.096069 2.158267 2.500538 10 H 2.158267 1.096069 2.154847 3.489815 4.318671 11 H 2.158267 1.096069 2.154847 2.814522 3.808072 12 H 1.092648 2.181040 3.506918 4.078137 5.113759 13 H 1.093704 2.177883 2.825316 3.451338 4.281171 14 H 1.093704 2.177883 2.825316 2.760797 3.761287 6 7 8 9 10 6 H 0.000000 7 H 1.764080 0.000000 8 H 3.075371 2.523781 0.000000 9 H 2.523781 3.075371 1.750734 0.000000 10 H 3.807412 3.826580 2.475810 2.446305 0.000000 11 H 2.641889 3.195989 3.056130 2.475810 1.750734 12 H 4.281171 3.761287 3.808072 4.318671 2.500538 13 H 4.087843 3.022639 2.641889 3.807412 2.523781 14 H 3.022639 2.161993 3.195989 3.826580 3.075371 11 12 13 14 11 H 0.000000 12 H 2.500538 0.000000 13 H 3.075371 1.764867 0.000000 14 H 2.523781 1.764867 1.764080 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238845 -1.522141 -0.572716 2 6 0 0.238845 -0.727059 0.643140 3 6 0 -0.238845 0.727059 0.643140 4 6 0 0.238845 1.522141 -0.572716 5 1 0 -0.118871 2.554115 -0.541938 6 1 0 1.331074 1.551083 -0.621580 7 1 0 -0.120353 1.074276 -1.503620 8 1 0 -1.333977 0.745311 0.684615 9 1 0 0.106469 1.218510 1.559982 10 1 0 -0.106469 -1.218510 1.559982 11 1 0 1.333977 -0.745311 0.684615 12 1 0 0.118871 -2.554115 -0.541938 13 1 0 -1.331074 -1.551083 -0.621580 14 1 0 0.120353 -1.074276 -1.503620 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9273093 4.9206062 4.1173930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 88 symmetry adapted cartesian basis functions of B symmetry. There are 84 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8159132743 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 168 RedAO= T EigKep= 7.35D-05 NBF= 84 84 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 84 84 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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) = -158.507154776 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16212 -10.16189 -10.15469 -10.15469 -0.79647 Alpha occ. eigenvalues -- -0.71994 -0.64298 -0.56722 -0.45913 -0.45798 Alpha occ. eigenvalues -- -0.41822 -0.38787 -0.38181 -0.36212 -0.32753 Alpha occ. eigenvalues -- -0.32520 -0.32487 Alpha virt. eigenvalues -- 0.00605 0.02395 0.02711 0.03171 0.05870 Alpha virt. eigenvalues -- 0.06607 0.06817 0.06974 0.07222 0.09959 Alpha virt. eigenvalues -- 0.10307 0.10491 0.11385 0.11521 0.14520 Alpha virt. eigenvalues -- 0.15312 0.16142 0.18330 0.18811 0.19936 Alpha virt. eigenvalues -- 0.23046 0.23093 0.23546 0.24080 0.24490 Alpha virt. eigenvalues -- 0.26116 0.27234 0.29131 0.30205 0.38493 Alpha virt. eigenvalues -- 0.39747 0.41752 0.42641 0.43511 0.45399 Alpha virt. eigenvalues -- 0.47952 0.51979 0.53447 0.53925 0.54034 Alpha virt. eigenvalues -- 0.57752 0.58975 0.59871 0.60215 0.62865 Alpha virt. eigenvalues -- 0.64895 0.65620 0.67461 0.69265 0.69394 Alpha virt. eigenvalues -- 0.71694 0.73755 0.74663 0.78532 0.82017 Alpha virt. eigenvalues -- 0.85127 0.87072 0.90472 0.90552 0.98981 Alpha virt. eigenvalues -- 1.00616 1.04535 1.08231 1.10312 1.14397 Alpha virt. eigenvalues -- 1.18121 1.19729 1.24256 1.24853 1.27619 Alpha virt. eigenvalues -- 1.28824 1.34090 1.36892 1.36967 1.39311 Alpha virt. eigenvalues -- 1.47021 1.51013 1.69561 1.71243 1.73237 Alpha virt. eigenvalues -- 1.73446 1.79576 1.83407 1.84434 1.89637 Alpha virt. eigenvalues -- 1.95201 1.99540 2.03953 2.14185 2.16429 Alpha virt. eigenvalues -- 2.16840 2.20615 2.23037 2.27136 2.28065 Alpha virt. eigenvalues -- 2.30770 2.33235 2.35471 2.35487 2.41596 Alpha virt. eigenvalues -- 2.41639 2.45713 2.46467 2.50221 2.55914 Alpha virt. eigenvalues -- 2.61063 2.67608 2.68148 2.69733 2.72735 Alpha virt. eigenvalues -- 2.73409 2.78207 2.80447 2.86196 2.88908 Alpha virt. eigenvalues -- 2.95310 3.18421 3.19434 3.23881 3.26193 Alpha virt. eigenvalues -- 3.27200 3.32028 3.32642 3.36885 3.38345 Alpha virt. eigenvalues -- 3.41385 3.45306 3.48327 3.52409 3.56868 Alpha virt. eigenvalues -- 3.57436 3.60345 3.63249 3.63744 3.65270 Alpha virt. eigenvalues -- 3.68123 3.71369 3.73074 4.20872 4.23090 Alpha virt. eigenvalues -- 4.24525 4.25439 4.26243 4.27312 4.42100 Alpha virt. eigenvalues -- 4.45372 4.55937 23.86925 23.96117 24.01630 Alpha virt. eigenvalues -- 24.04154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045305 0.259698 -0.048942 -0.023980 0.000019 -0.001983 2 C 0.259698 4.994625 0.271510 -0.048942 0.018831 -0.006316 3 C -0.048942 0.271510 4.994625 0.259698 -0.034198 -0.044034 4 C -0.023980 -0.048942 0.259698 5.045305 0.397480 0.425007 5 H 0.000019 0.018831 -0.034198 0.397480 0.576182 -0.029487 6 H -0.001983 -0.006316 -0.044034 0.425007 -0.029487 0.578224 7 H 0.001475 -0.014334 -0.050519 0.433289 -0.029405 -0.036446 8 H -0.004523 -0.052687 0.448123 -0.051348 -0.005569 0.007777 9 H 0.012769 -0.036395 0.414779 -0.041831 -0.005465 -0.006860 10 H -0.041831 0.414779 -0.036395 0.012769 -0.000283 -0.000067 11 H -0.051348 0.448123 -0.052687 -0.004523 -0.000247 0.002899 12 H 0.397480 -0.034198 0.018831 0.000019 0.000011 -0.000117 13 H 0.425007 -0.044034 -0.006316 -0.001983 -0.000117 0.000074 14 H 0.433289 -0.050519 -0.014334 0.001475 0.000098 0.000529 7 8 9 10 11 12 1 C 0.001475 -0.004523 0.012769 -0.041831 -0.051348 0.397480 2 C -0.014334 -0.052687 -0.036395 0.414779 0.448123 -0.034198 3 C -0.050519 0.448123 0.414779 -0.036395 -0.052687 0.018831 4 C 0.433289 -0.051348 -0.041831 0.012769 -0.004523 0.000019 5 H -0.029405 -0.005569 -0.005465 -0.000283 -0.000247 0.000011 6 H -0.036446 0.007777 -0.006860 -0.000067 0.002899 -0.000117 7 H 0.587700 -0.006801 0.008316 -0.000250 -0.000151 0.000098 8 H -0.006801 0.606604 -0.040737 -0.007059 0.008535 -0.000247 9 H 0.008316 -0.040737 0.612652 -0.006348 -0.007059 -0.000283 10 H -0.000250 -0.007059 -0.006348 0.612652 -0.040737 -0.005465 11 H -0.000151 0.008535 -0.007059 -0.040737 0.606604 -0.005569 12 H 0.000098 -0.000247 -0.000283 -0.005465 -0.005569 0.576182 13 H 0.000529 0.002899 -0.000067 -0.006860 0.007777 -0.029487 14 H -0.001165 -0.000151 -0.000250 0.008316 -0.006801 -0.029405 13 14 1 C 0.425007 0.433289 2 C -0.044034 -0.050519 3 C -0.006316 -0.014334 4 C -0.001983 0.001475 5 H -0.000117 0.000098 6 H 0.000074 0.000529 7 H 0.000529 -0.001165 8 H 0.002899 -0.000151 9 H -0.000067 -0.000250 10 H -0.006860 0.008316 11 H 0.007777 -0.006801 12 H -0.029487 -0.029405 13 H 0.578224 -0.036446 14 H -0.036446 0.587700 Mulliken charges: 1 1 C -0.402435 2 C -0.120141 3 C -0.120141 4 C -0.402435 5 H 0.112150 6 H 0.110801 7 H 0.107663 8 H 0.095183 9 H 0.096779 10 H 0.096779 11 H 0.095183 12 H 0.112150 13 H 0.110801 14 H 0.107663 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071821 2 C 0.071821 3 C 0.071821 4 C -0.071821 Electronic spatial extent (au): = 377.0687 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0983 Tot= 0.0983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5582 YY= -29.1167 ZZ= -29.0652 XY= -0.0535 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3552 YY= -0.2033 ZZ= -0.1519 XY= -0.0535 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.6495 XYY= -0.0000 XXY= -0.0000 XXZ= 0.2206 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.2837 XYZ= 0.5678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.7424 YYYY= -324.6678 ZZZZ= -135.1492 XXXY= -8.6384 XXXZ= 0.0000 YYYX= -13.5326 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -68.1398 XXZZ= -36.2397 YYZZ= -80.3368 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.9026 N-N= 1.328159132743D+02 E-N=-6.318764067799D+02 KE= 1.576812424880D+02 Symmetry A KE= 7.991636878046D+01 Symmetry B KE= 7.776487370755D+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 -0.000842300 -0.000771349 -0.001014680 2 6 -0.001612200 0.000875300 -0.000005300 3 6 0.000934476 0.000111664 0.001574691 4 6 0.001462514 -0.000131863 -0.000421535 5 1 -0.000155604 0.000091578 0.000028318 6 1 -0.000248839 -0.000186864 0.000177351 7 1 0.001455913 -0.000519218 0.001836039 8 1 0.000262896 -0.000042040 -0.000318346 9 1 0.000123130 -0.000167791 -0.000689524 10 1 0.000339952 -0.000506592 -0.000382825 11 1 -0.000012682 -0.000322347 -0.000261071 12 1 0.000072016 0.000030150 0.000165244 13 1 0.000157505 0.000319872 0.000034148 14 1 -0.001936779 0.001219499 -0.000722508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936779 RMS 0.000765705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006487147 RMS 0.001658811 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00379 0.00379 0.03451 0.03451 Eigenvalues --- 0.04809 0.04809 0.05459 0.05459 0.05502 Eigenvalues --- 0.05502 0.08475 0.08475 0.12306 0.12306 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21901 0.21901 0.29371 0.29491 Eigenvalues --- 0.29491 0.34121 0.34121 0.34121 0.34121 Eigenvalues --- 0.34388 0.34388 0.34388 0.34388 0.34508 Eigenvalues --- 0.34508 RFO step: Lambda=-1.48434266D-03 EMin= 3.61539929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07964206 RMS(Int)= 0.00186071 Iteration 2 RMS(Cart)= 0.00256561 RMS(Int)= 0.00011128 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00011126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011126 ClnCor: largest displacement from symmetrization is 9.45D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88989 0.00154 0.00000 0.00519 0.00519 2.89508 R2 2.06480 -0.00013 0.00000 -0.00037 -0.00037 2.06444 R3 2.06680 0.00032 0.00000 0.00093 0.00093 2.06773 R4 2.06680 -0.00163 0.00000 -0.00472 -0.00472 2.06208 R5 2.89236 0.00439 0.00000 0.01486 0.01486 2.90722 R6 2.07127 -0.00070 0.00000 -0.00205 -0.00205 2.06922 R7 2.07127 0.00018 0.00000 0.00052 0.00052 2.07178 R8 2.88989 0.00154 0.00000 0.00519 0.00519 2.89508 R9 2.07127 0.00018 0.00000 0.00052 0.00052 2.07178 R10 2.07127 -0.00070 0.00000 -0.00205 -0.00205 2.06922 R11 2.06480 -0.00013 0.00000 -0.00037 -0.00037 2.06444 R12 2.06680 0.00032 0.00000 0.00093 0.00093 2.06773 R13 2.06680 -0.00163 0.00000 -0.00472 -0.00472 2.06208 A1 1.94591 -0.00067 0.00000 -0.00679 -0.00679 1.93913 A2 1.94038 -0.00043 0.00000 -0.00189 -0.00193 1.93844 A3 1.94038 0.00219 0.00000 0.01540 0.01539 1.95577 A4 1.87885 0.00020 0.00000 -0.00227 -0.00230 1.87656 A5 1.87885 -0.00097 0.00000 -0.00742 -0.00739 1.87146 A6 1.87632 -0.00038 0.00000 0.00261 0.00256 1.87888 A7 1.97845 0.00649 0.00000 0.03189 0.03179 2.01023 A8 1.91084 -0.00253 0.00000 -0.01956 -0.01939 1.89145 A9 1.91084 -0.00163 0.00000 0.00168 0.00132 1.91216 A10 1.90461 -0.00215 0.00000 -0.01553 -0.01532 1.88929 A11 1.90461 -0.00163 0.00000 0.00268 0.00235 1.90696 A12 1.85007 0.00109 0.00000 -0.00349 -0.00353 1.84655 A13 1.97845 0.00649 0.00000 0.03189 0.03179 2.01023 A14 1.90461 -0.00163 0.00000 0.00268 0.00235 1.90696 A15 1.90461 -0.00215 0.00000 -0.01553 -0.01532 1.88929 A16 1.91084 -0.00163 0.00000 0.00168 0.00132 1.91216 A17 1.91084 -0.00253 0.00000 -0.01956 -0.01939 1.89145 A18 1.85007 0.00109 0.00000 -0.00349 -0.00353 1.84655 A19 1.94591 -0.00067 0.00000 -0.00679 -0.00679 1.93913 A20 1.94038 -0.00043 0.00000 -0.00189 -0.00193 1.93844 A21 1.94038 0.00219 0.00000 0.01540 0.01539 1.95577 A22 1.87885 0.00020 0.00000 -0.00227 -0.00230 1.87656 A23 1.87885 -0.00097 0.00000 -0.00742 -0.00739 1.87146 A24 1.87632 -0.00038 0.00000 0.00261 0.00256 1.87888 D1 3.14159 0.00077 0.00000 0.05816 0.05823 -3.08336 D2 -1.01060 0.00062 0.00000 0.04580 0.04573 -0.96487 D3 1.01060 -0.00041 0.00000 0.03153 0.03147 1.04207 D4 -1.04489 0.00028 0.00000 0.04940 0.04948 -0.99540 D5 1.08611 0.00013 0.00000 0.03703 0.03698 1.12309 D6 3.10731 -0.00090 0.00000 0.02276 0.02272 3.13003 D7 1.04489 0.00097 0.00000 0.06171 0.06182 1.10670 D8 -3.10731 0.00082 0.00000 0.04934 0.04931 -3.05799 D9 -1.08611 -0.00021 0.00000 0.03507 0.03506 -1.05105 D10 -1.04720 -0.00147 0.00000 -0.11398 -0.11414 -1.16134 D11 1.08726 -0.00032 0.00000 -0.08807 -0.08810 0.99916 D12 3.10153 -0.00108 0.00000 -0.09928 -0.09934 3.00219 D13 3.10153 -0.00108 0.00000 -0.09928 -0.09934 3.00219 D14 -1.04720 0.00007 0.00000 -0.07338 -0.07330 -1.12050 D15 0.96707 -0.00070 0.00000 -0.08459 -0.08454 0.88253 D16 1.08726 -0.00032 0.00000 -0.08807 -0.08810 0.99916 D17 -3.06147 0.00084 0.00000 -0.06217 -0.06206 -3.12353 D18 -1.04720 0.00007 0.00000 -0.07338 -0.07330 -1.12050 D19 3.14159 0.00077 0.00000 0.05816 0.05823 -3.08336 D20 -1.04489 0.00028 0.00000 0.04940 0.04948 -0.99540 D21 1.04489 0.00097 0.00000 0.06171 0.06182 1.10670 D22 1.01060 -0.00041 0.00000 0.03153 0.03147 1.04207 D23 3.10731 -0.00090 0.00000 0.02276 0.02272 3.13003 D24 -1.08611 -0.00021 0.00000 0.03507 0.03506 -1.05105 D25 -1.01060 0.00062 0.00000 0.04580 0.04573 -0.96487 D26 1.08611 0.00013 0.00000 0.03703 0.03698 1.12309 D27 -3.10731 0.00082 0.00000 0.04934 0.04931 -3.05799 Item Value Threshold Converged? Maximum Force 0.006487 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.212043 0.001800 NO RMS Displacement 0.079996 0.001200 NO Predicted change in Energy=-8.284751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053522 0.042378 -0.027256 2 6 0 0.007625 -0.028720 1.501881 3 6 0 1.424133 -0.010029 2.101829 4 6 0 2.281282 -1.240339 1.787683 5 1 0 3.248556 -1.185137 2.292446 6 1 0 1.788057 -2.158640 2.120418 7 1 0 2.479516 -1.339685 0.719241 8 1 0 1.945714 0.895229 1.769525 9 1 0 1.334691 0.079697 3.189459 10 1 0 -0.548614 0.821856 1.909443 11 1 0 -0.520376 -0.924629 1.849052 12 1 0 -1.087278 0.083993 -0.378070 13 1 0 0.457050 0.935416 -0.400164 14 1 0 0.412401 -0.825484 -0.496791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532010 0.000000 3 C 2.592146 1.538436 0.000000 4 C 3.223457 2.592146 1.532010 0.000000 5 H 4.218001 3.530712 2.178470 1.092453 0.000000 6 H 3.584467 2.844132 2.179292 1.094194 1.763621 7 H 2.980543 2.905408 2.189376 1.091207 1.757919 8 H 2.820057 2.163679 1.096341 2.161848 2.509734 9 H 3.503682 2.149600 1.094984 2.145579 2.463193 10 H 2.145579 1.094984 2.149600 3.503682 4.311985 11 H 2.161848 1.096341 2.163679 2.820057 3.803855 12 H 1.092453 2.178470 3.530712 4.218001 5.248028 13 H 1.094194 2.179292 2.844132 3.584467 4.420339 14 H 1.091207 2.189376 2.905408 2.980543 3.994116 6 7 8 9 10 6 H 0.000000 7 H 1.764115 0.000000 8 H 3.078002 2.526436 0.000000 9 H 2.521615 3.070382 1.747757 0.000000 10 H 3.793139 3.906202 2.499327 2.395012 0.000000 11 H 2.631594 3.232351 3.065910 2.499327 1.747757 12 H 4.420339 3.994116 3.803855 4.311985 2.463193 13 H 4.206910 3.243381 2.631594 3.793139 2.521615 14 H 3.243381 2.452774 3.232351 3.906202 3.070382 11 12 13 14 11 H 0.000000 12 H 2.509734 0.000000 13 H 3.078002 1.763621 0.000000 14 H 2.526436 1.757919 1.764115 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252343 -1.591852 -0.548688 2 6 0 0.252343 -0.726649 0.610524 3 6 0 -0.252343 0.726649 0.610524 4 6 0 0.252343 1.591852 -0.548688 5 1 0 -0.097609 2.622198 -0.451871 6 1 0 1.345968 1.616445 -0.573951 7 1 0 -0.092761 1.222874 -1.515896 8 1 0 -1.348642 0.728777 0.619873 9 1 0 0.054727 1.196255 1.550826 10 1 0 -0.054727 -1.196255 1.550826 11 1 0 1.348642 -0.728777 0.619873 12 1 0 0.097609 -2.622198 -0.451871 13 1 0 -1.345968 -1.616445 -0.573951 14 1 0 0.092761 -1.222874 -1.515896 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5282846 4.5943350 3.9598367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 88 symmetry adapted cartesian basis functions of B symmetry. There are 84 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7714859207 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 168 RedAO= T EigKep= 8.21D-05 NBF= 84 84 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 84 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391021/Gau-504813.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001211 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -158.507567669 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0054 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 0.001060470 -0.000105359 0.000691928 2 6 0.000397806 0.000894032 0.000170307 3 6 -0.000703952 -0.000448194 0.000538629 4 6 -0.001152035 0.000238704 -0.000479893 5 1 -0.000000228 0.000320352 0.000223104 6 1 -0.000088050 0.000118374 -0.000081135 7 1 -0.000151468 -0.000113094 -0.000959661 8 1 -0.000186671 -0.000228715 -0.000594824 9 1 -0.000279803 0.000330876 0.000110032 10 1 0.000040163 0.000018111 0.000444898 11 1 0.000545931 -0.000294471 -0.000237105 12 1 -0.000231617 0.000017283 0.000313776 13 1 0.000070945 -0.000093464 0.000120746 14 1 0.000678511 -0.000654436 -0.000260803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152035 RMS 0.000456659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002842564 RMS 0.000736668 Search for a local minimum. Step number 2 out of a maximum of 74 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= -4.13D-04 DEPred=-8.28D-04 R= 4.98D-01 Trust test= 4.98D-01 RLast= 3.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00379 0.00418 0.03284 0.03575 Eigenvalues --- 0.04777 0.04923 0.05403 0.05412 0.05493 Eigenvalues --- 0.05511 0.08778 0.08807 0.12524 0.12534 Eigenvalues --- 0.15664 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16071 0.21936 0.24160 0.29468 0.29491 Eigenvalues --- 0.31463 0.34117 0.34121 0.34121 0.34125 Eigenvalues --- 0.34387 0.34388 0.34388 0.34506 0.34508 Eigenvalues --- 0.34998 RFO step: Lambda=-2.03510659D-05 EMin= 3.70741531D-03 Quartic linear search produced a step of -0.30021. Iteration 1 RMS(Cart)= 0.02216637 RMS(Int)= 0.00013953 Iteration 2 RMS(Cart)= 0.00020126 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001699 ClnCor: largest displacement from symmetrization is 1.66D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89508 -0.00097 -0.00156 -0.00066 -0.00222 2.89286 R2 2.06444 0.00012 0.00011 0.00013 0.00024 2.06467 R3 2.06773 -0.00008 -0.00028 0.00012 -0.00016 2.06757 R4 2.06208 0.00092 0.00142 0.00039 0.00181 2.06389 R5 2.90722 -0.00284 -0.00446 -0.00211 -0.00657 2.90065 R6 2.06922 0.00016 0.00062 -0.00032 0.00030 2.06952 R7 2.07178 -0.00010 -0.00015 -0.00004 -0.00019 2.07159 R8 2.89508 -0.00097 -0.00156 -0.00066 -0.00222 2.89286 R9 2.07178 -0.00010 -0.00015 -0.00004 -0.00019 2.07159 R10 2.06922 0.00016 0.00062 -0.00032 0.00030 2.06952 R11 2.06444 0.00012 0.00011 0.00013 0.00024 2.06467 R12 2.06773 -0.00008 -0.00028 0.00012 -0.00016 2.06757 R13 2.06208 0.00092 0.00142 0.00039 0.00181 2.06389 A1 1.93913 -0.00043 0.00204 -0.00372 -0.00168 1.93745 A2 1.93844 -0.00006 0.00058 -0.00111 -0.00051 1.93793 A3 1.95577 -0.00011 -0.00462 0.00425 -0.00036 1.95540 A4 1.87656 0.00027 0.00069 0.00052 0.00122 1.87777 A5 1.87146 0.00036 0.00222 -0.00029 0.00191 1.87338 A6 1.87888 0.00002 -0.00077 0.00036 -0.00040 1.87848 A7 2.01023 -0.00258 -0.00954 0.00047 -0.00907 2.00116 A8 1.89145 0.00123 0.00582 0.00231 0.00810 1.89954 A9 1.91216 0.00059 -0.00040 -0.00182 -0.00217 1.90999 A10 1.88929 0.00067 0.00460 -0.00046 0.00410 1.89340 A11 1.90696 0.00053 -0.00071 -0.00262 -0.00328 1.90368 A12 1.84655 -0.00025 0.00106 0.00240 0.00347 1.85002 A13 2.01023 -0.00258 -0.00954 0.00047 -0.00907 2.00116 A14 1.90696 0.00053 -0.00071 -0.00262 -0.00328 1.90368 A15 1.88929 0.00067 0.00460 -0.00046 0.00410 1.89340 A16 1.91216 0.00059 -0.00040 -0.00182 -0.00217 1.90999 A17 1.89145 0.00123 0.00582 0.00231 0.00810 1.89954 A18 1.84655 -0.00025 0.00106 0.00240 0.00347 1.85002 A19 1.93913 -0.00043 0.00204 -0.00372 -0.00168 1.93745 A20 1.93844 -0.00006 0.00058 -0.00111 -0.00051 1.93793 A21 1.95577 -0.00011 -0.00462 0.00425 -0.00036 1.95540 A22 1.87656 0.00027 0.00069 0.00052 0.00122 1.87777 A23 1.87146 0.00036 0.00222 -0.00029 0.00191 1.87338 A24 1.87888 0.00002 -0.00077 0.00036 -0.00040 1.87848 D1 -3.08336 -0.00027 -0.01748 -0.00039 -0.01788 -3.10124 D2 -0.96487 -0.00022 -0.01373 0.00107 -0.01265 -0.97752 D3 1.04207 0.00046 -0.00945 0.00421 -0.00523 1.03684 D4 -0.99540 -0.00026 -0.01486 -0.00293 -0.01780 -1.01320 D5 1.12309 -0.00021 -0.01110 -0.00148 -0.01257 1.11052 D6 3.13003 0.00047 -0.00682 0.00167 -0.00515 3.12488 D7 1.10670 -0.00035 -0.01856 -0.00033 -0.01891 1.08779 D8 -3.05799 -0.00031 -0.01480 0.00112 -0.01368 -3.07167 D9 -1.05105 0.00038 -0.01052 0.00426 -0.00626 -1.05731 D10 -1.16134 0.00075 0.03427 0.00066 0.03495 -1.12639 D11 0.99916 0.00005 0.02645 -0.00350 0.02295 1.02211 D12 3.00219 0.00039 0.02982 -0.00229 0.02753 3.02972 D13 3.00219 0.00039 0.02982 -0.00229 0.02753 3.02972 D14 -1.12050 -0.00030 0.02201 -0.00646 0.01553 -1.10496 D15 0.88253 0.00003 0.02538 -0.00525 0.02012 0.90265 D16 0.99916 0.00005 0.02645 -0.00350 0.02295 1.02211 D17 -3.12353 -0.00064 0.01863 -0.00767 0.01095 -3.11257 D18 -1.12050 -0.00030 0.02201 -0.00646 0.01553 -1.10496 D19 -3.08336 -0.00027 -0.01748 -0.00039 -0.01788 -3.10124 D20 -0.99540 -0.00026 -0.01486 -0.00293 -0.01780 -1.01320 D21 1.10670 -0.00035 -0.01856 -0.00033 -0.01891 1.08779 D22 1.04207 0.00046 -0.00945 0.00421 -0.00523 1.03684 D23 3.13003 0.00047 -0.00682 0.00167 -0.00515 3.12488 D24 -1.05105 0.00038 -0.01052 0.00426 -0.00626 -1.05731 D25 -0.96487 -0.00022 -0.01373 0.00107 -0.01265 -0.97752 D26 1.12309 -0.00021 -0.01110 -0.00148 -0.01257 1.11052 D27 -3.05799 -0.00031 -0.01480 0.00112 -0.01368 -3.07167 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.059342 0.001800 NO RMS Displacement 0.022215 0.001200 NO Predicted change in Energy=-6.732444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036744 0.030253 -0.019295 2 6 0 0.005908 -0.019681 1.510131 3 6 0 1.417837 -0.007400 2.112133 4 6 0 2.268276 -1.233708 1.770985 5 1 0 3.243320 -1.182869 2.261322 6 1 0 1.779476 -2.154963 2.101804 7 1 0 2.448113 -1.321845 0.697339 8 1 0 1.938742 0.900103 1.785273 9 1 0 1.330352 0.070396 3.200999 10 1 0 -0.548405 0.837172 1.907467 11 1 0 -0.525318 -0.912152 1.860894 12 1 0 -1.067063 0.059912 -0.381632 13 1 0 0.472508 0.921724 -0.397474 14 1 0 0.442232 -0.841036 -0.471250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530836 0.000000 3 C 2.580739 1.534960 0.000000 4 C 3.180537 2.580739 1.530836 0.000000 5 H 4.175129 3.521098 2.176321 1.092577 0.000000 6 H 3.545827 2.838142 2.177824 1.094110 1.764440 7 H 2.918261 2.884550 2.188807 1.092165 1.760031 8 H 2.813476 2.158136 1.096239 2.159153 2.503461 9 H 3.498694 2.149721 1.095142 2.150658 2.472471 10 H 2.150658 1.095142 2.149721 3.498694 4.310795 11 H 2.159153 1.096239 2.158136 2.813476 3.799508 12 H 1.092577 2.176321 3.521098 4.175129 5.206641 13 H 1.094110 2.177824 2.838142 3.545827 4.379031 14 H 1.092165 2.188807 2.884550 2.918261 3.928091 6 7 8 9 10 6 H 0.000000 7 H 1.764563 0.000000 8 H 3.075546 2.525888 0.000000 9 H 2.522333 3.075067 1.750095 0.000000 10 H 3.796007 3.886500 2.490942 2.406429 0.000000 11 H 2.629581 3.219162 3.059669 2.490942 1.750095 12 H 4.379031 3.928091 3.799508 4.310795 2.472471 13 H 4.173795 3.183589 2.629581 3.796007 2.522333 14 H 3.183589 2.370726 3.219162 3.886500 3.075067 11 12 13 14 11 H 0.000000 12 H 2.503461 0.000000 13 H 3.075546 1.764440 0.000000 14 H 2.525888 1.760031 1.764563 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248173 -1.570785 -0.555998 2 6 0 0.248173 -0.726248 0.620376 3 6 0 -0.248173 0.726248 0.620376 4 6 0 0.248173 1.570785 -0.555998 5 1 0 -0.106208 2.601153 -0.475501 6 1 0 1.341525 1.598578 -0.585782 7 1 0 -0.099051 1.181217 -1.515423 8 1 0 -1.344302 0.730237 0.635408 9 1 0 0.068235 1.201278 1.555025 10 1 0 -0.068235 -1.201278 1.555025 11 1 0 1.344302 -0.730237 0.635408 12 1 0 0.106208 -2.601153 -0.475501 13 1 0 -1.341525 -1.598578 -0.585782 14 1 0 0.099051 -1.181217 -1.515423 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3453104 4.6908035 4.0081125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 88 symmetry adapted cartesian basis functions of B symmetry. There are 84 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1040948332 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 168 RedAO= T EigKep= 7.93D-05 NBF= 84 84 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 84 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391021/Gau-504813.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000161 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -158.507652721 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0053 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 0.000137945 0.000171451 0.000118708 2 6 -0.000040190 -0.000043435 0.000143942 3 6 -0.000032957 0.000149959 0.000025443 4 6 -0.000229097 -0.000038707 0.000092370 5 1 0.000021987 -0.000022765 0.000061210 6 1 -0.000018849 -0.000027377 -0.000059601 7 1 -0.000040952 0.000076665 -0.000079363 8 1 0.000066845 -0.000015165 -0.000172536 9 1 0.000103911 0.000098118 -0.000062091 10 1 -0.000079202 -0.000134101 0.000004873 11 1 0.000048317 -0.000152544 -0.000094141 12 1 -0.000042405 0.000052499 -0.000013929 13 1 0.000056344 -0.000027226 -0.000027225 14 1 0.000048304 -0.000087371 0.000062340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229097 RMS 0.000089640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510340 RMS 0.000125281 Search for a local minimum. Step number 3 out of a maximum of 74 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= -8.51D-05 DEPred=-6.73D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 5.0454D-01 2.7568D-01 Trust test= 1.26D+00 RLast= 9.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Eigenvalues --- 0.00370 0.00379 0.00393 0.03339 0.03602 Eigenvalues --- 0.04788 0.04836 0.05398 0.05410 0.05515 Eigenvalues --- 0.05522 0.08685 0.08846 0.12457 0.12514 Eigenvalues --- 0.15759 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.21932 0.22327 0.29464 0.29491 Eigenvalues --- 0.30943 0.34114 0.34121 0.34121 0.34138 Eigenvalues --- 0.34385 0.34388 0.34388 0.34504 0.34508 Eigenvalues --- 0.34983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.73153122D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47400 0.52600 Iteration 1 RMS(Cart)= 0.00768388 RMS(Int)= 0.00002998 Iteration 2 RMS(Cart)= 0.00004838 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 ClnCor: largest displacement from symmetrization is 4.93D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89286 -0.00014 0.00117 -0.00167 -0.00050 2.89236 R2 2.06467 0.00005 -0.00012 0.00026 0.00013 2.06481 R3 2.06757 0.00001 0.00008 -0.00005 0.00004 2.06761 R4 2.06389 0.00006 -0.00095 0.00116 0.00021 2.06410 R5 2.90065 -0.00019 0.00345 -0.00417 -0.00072 2.89993 R6 2.06952 -0.00006 -0.00016 -0.00002 -0.00018 2.06934 R7 2.07159 0.00007 0.00010 0.00010 0.00021 2.07180 R8 2.89286 -0.00014 0.00117 -0.00167 -0.00050 2.89236 R9 2.07159 0.00007 0.00010 0.00010 0.00021 2.07180 R10 2.06952 -0.00006 -0.00016 -0.00002 -0.00018 2.06934 R11 2.06467 0.00005 -0.00012 0.00026 0.00013 2.06481 R12 2.06757 0.00001 0.00008 -0.00005 0.00004 2.06761 R13 2.06389 0.00006 -0.00095 0.00116 0.00021 2.06410 A1 1.93745 0.00003 0.00088 -0.00050 0.00039 1.93783 A2 1.93793 0.00005 0.00027 0.00005 0.00032 1.93825 A3 1.95540 -0.00015 0.00019 -0.00138 -0.00119 1.95421 A4 1.87777 -0.00001 -0.00064 0.00085 0.00021 1.87799 A5 1.87338 0.00007 -0.00101 0.00147 0.00046 1.87384 A6 1.87848 0.00002 0.00021 -0.00036 -0.00015 1.87833 A7 2.00116 -0.00051 0.00477 -0.00752 -0.00273 1.99843 A8 1.89954 0.00012 -0.00426 0.00487 0.00060 1.90015 A9 1.90999 0.00013 0.00114 -0.00119 -0.00002 1.90997 A10 1.89340 0.00021 -0.00216 0.00367 0.00150 1.89490 A11 1.90368 0.00015 0.00173 -0.00144 0.00031 1.90399 A12 1.85002 -0.00007 -0.00183 0.00243 0.00060 1.85062 A13 2.00116 -0.00051 0.00477 -0.00752 -0.00273 1.99843 A14 1.90368 0.00015 0.00173 -0.00144 0.00031 1.90399 A15 1.89340 0.00021 -0.00216 0.00367 0.00150 1.89490 A16 1.90999 0.00013 0.00114 -0.00119 -0.00002 1.90997 A17 1.89954 0.00012 -0.00426 0.00487 0.00060 1.90015 A18 1.85002 -0.00007 -0.00183 0.00243 0.00060 1.85062 A19 1.93745 0.00003 0.00088 -0.00050 0.00039 1.93783 A20 1.93793 0.00005 0.00027 0.00005 0.00032 1.93825 A21 1.95540 -0.00015 0.00019 -0.00138 -0.00119 1.95421 A22 1.87777 -0.00001 -0.00064 0.00085 0.00021 1.87799 A23 1.87338 0.00007 -0.00101 0.00147 0.00046 1.87384 A24 1.87848 0.00002 0.00021 -0.00036 -0.00015 1.87833 D1 -3.10124 -0.00001 0.00940 -0.00398 0.00541 -3.09582 D2 -0.97752 -0.00000 0.00665 -0.00072 0.00594 -0.97158 D3 1.03684 0.00005 0.00275 0.00422 0.00698 1.04382 D4 -1.01320 0.00002 0.00936 -0.00320 0.00615 -1.00705 D5 1.11052 0.00004 0.00661 0.00006 0.00668 1.11719 D6 3.12488 0.00009 0.00271 0.00500 0.00771 3.13259 D7 1.08779 -0.00002 0.00995 -0.00458 0.00537 1.09316 D8 -3.07167 -0.00000 0.00720 -0.00131 0.00589 -3.06578 D9 -1.05731 0.00005 0.00329 0.00363 0.00693 -1.05038 D10 -1.12639 -0.00003 -0.01838 0.00316 -0.01521 -1.14160 D11 1.02211 -0.00011 -0.01207 -0.00487 -0.01694 1.00517 D12 3.02972 0.00000 -0.01448 -0.00078 -0.01525 3.01447 D13 3.02972 0.00000 -0.01448 -0.00078 -0.01525 3.01447 D14 -1.10496 -0.00007 -0.00817 -0.00881 -0.01698 -1.12195 D15 0.90265 0.00004 -0.01058 -0.00472 -0.01530 0.88735 D16 1.02211 -0.00011 -0.01207 -0.00487 -0.01694 1.00517 D17 -3.11257 -0.00019 -0.00576 -0.01290 -0.01867 -3.13125 D18 -1.10496 -0.00007 -0.00817 -0.00881 -0.01698 -1.12195 D19 -3.10124 -0.00001 0.00940 -0.00398 0.00541 -3.09582 D20 -1.01320 0.00002 0.00936 -0.00320 0.00615 -1.00705 D21 1.08779 -0.00002 0.00995 -0.00458 0.00537 1.09316 D22 1.03684 0.00005 0.00275 0.00422 0.00698 1.04382 D23 3.12488 0.00009 0.00271 0.00500 0.00771 3.13259 D24 -1.05731 0.00005 0.00329 0.00363 0.00693 -1.05038 D25 -0.97752 -0.00000 0.00665 -0.00072 0.00594 -0.97158 D26 1.11052 0.00004 0.00661 0.00006 0.00668 1.11719 D27 -3.07167 -0.00000 0.00720 -0.00131 0.00589 -3.06578 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.025703 0.001800 NO RMS Displacement 0.007689 0.001200 NO Predicted change in Energy=-8.684663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036488 0.034175 -0.018545 2 6 0 0.006074 -0.023798 1.510334 3 6 0 1.419014 -0.005236 2.108823 4 6 0 2.266324 -1.235160 1.774162 5 1 0 3.241282 -1.184973 2.264895 6 1 0 1.774739 -2.153821 2.108118 7 1 0 2.446060 -1.327754 0.700762 8 1 0 1.939394 0.898927 1.771671 9 1 0 1.335599 0.081892 3.197208 10 1 0 -0.554293 0.826607 1.912740 11 1 0 -0.517987 -0.922602 1.856009 12 1 0 -1.066734 0.064504 -0.381248 13 1 0 0.472289 0.927800 -0.392311 14 1 0 0.443961 -0.834655 -0.473923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530570 0.000000 3 C 2.577932 1.534579 0.000000 4 C 3.182445 2.577932 1.530570 0.000000 5 H 4.176625 3.519128 2.176419 1.092649 0.000000 6 H 3.548318 2.832405 2.177833 1.094129 1.764651 7 H 2.921523 2.882575 2.187810 1.092276 1.760476 8 H 2.802995 2.158111 1.096348 2.158986 2.506157 9 H 3.496565 2.150430 1.095048 2.150799 2.470988 10 H 2.150799 1.095048 2.150430 3.496565 4.310088 11 H 2.158986 1.096348 2.158111 2.802995 3.790532 12 H 1.092649 2.176419 3.519128 4.176625 5.207905 13 H 1.094129 2.177833 2.832405 3.548318 4.380854 14 H 1.092276 2.187810 2.882575 2.921523 3.930503 6 7 8 9 10 6 H 0.000000 7 H 1.764571 0.000000 8 H 3.075642 2.522234 0.000000 9 H 2.525346 3.074486 1.750505 0.000000 10 H 3.787547 3.887452 2.498721 2.403362 0.000000 11 H 2.614584 3.206917 3.060033 2.498721 1.750505 12 H 4.380854 3.930503 3.790532 4.310088 2.470988 13 H 4.176710 3.190314 2.614584 3.787547 2.525346 14 H 3.190314 2.373063 3.206917 3.887452 3.074486 11 12 13 14 11 H 0.000000 12 H 2.506157 0.000000 13 H 3.075642 1.764651 0.000000 14 H 2.522234 1.760476 1.764571 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251461 -1.571227 -0.553680 2 6 0 0.251461 -0.724914 0.618271 3 6 0 -0.251461 0.724914 0.618271 4 6 0 0.251461 1.571227 -0.553680 5 1 0 -0.102106 2.601950 -0.473164 6 1 0 1.344987 1.597572 -0.578716 7 1 0 -0.092018 1.182958 -1.515103 8 1 0 -1.347796 0.724152 0.623631 9 1 0 0.055236 1.200411 1.555805 10 1 0 -0.055236 -1.200411 1.555805 11 1 0 1.347796 -0.724152 0.623631 12 1 0 0.102106 -2.601950 -0.473164 13 1 0 -1.344987 -1.597572 -0.578716 14 1 0 0.092018 -1.182958 -1.515103 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3736488 4.6871505 4.0138610 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 88 symmetry adapted cartesian basis functions of B symmetry. There are 84 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1375188613 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 168 RedAO= T EigKep= 8.00D-05 NBF= 84 84 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 84 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391021/Gau-504813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000198 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -158.507663667 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0053 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 -0.000002129 0.000005588 -0.000061772 2 6 -0.000054898 0.000118275 0.000092158 3 6 -0.000048967 0.000032982 0.000148359 4 6 0.000033433 -0.000051176 -0.000010718 5 1 0.000011962 -0.000043230 -0.000015871 6 1 -0.000011162 0.000021416 -0.000007283 7 1 0.000010579 0.000004596 -0.000011071 8 1 -0.000007935 -0.000031077 -0.000049653 9 1 0.000074545 0.000051526 -0.000017383 10 1 -0.000065171 -0.000065177 -0.000004325 11 1 0.000043842 -0.000021215 -0.000033497 12 1 0.000014365 0.000004889 -0.000045095 13 1 0.000005153 -0.000012666 0.000021197 14 1 -0.000003619 -0.000014732 -0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148359 RMS 0.000046039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135089 RMS 0.000042821 Search for a local minimum. Step number 4 out of a maximum of 74 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= -1.09D-05 DEPred=-8.68D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 5.0454D-01 1.6944D-01 Trust test= 1.26D+00 RLast= 5.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00298 0.00379 0.00379 0.03354 0.03493 Eigenvalues --- 0.04791 0.04837 0.05389 0.05417 0.05518 Eigenvalues --- 0.05536 0.08659 0.08868 0.12438 0.12496 Eigenvalues --- 0.15791 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16315 0.21446 0.21930 0.29491 0.29624 Eigenvalues --- 0.32521 0.34062 0.34121 0.34121 0.34193 Eigenvalues --- 0.34388 0.34388 0.34399 0.34508 0.34513 Eigenvalues --- 0.35344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.66300534D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50096 -0.44213 -0.05883 Iteration 1 RMS(Cart)= 0.00344351 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89236 0.00009 -0.00038 0.00073 0.00034 2.89270 R2 2.06481 0.00000 0.00008 -0.00006 0.00002 2.06482 R3 2.06761 -0.00001 0.00001 -0.00006 -0.00005 2.06755 R4 2.06410 0.00001 0.00021 -0.00014 0.00007 2.06418 R5 2.89993 0.00007 -0.00075 0.00096 0.00022 2.90015 R6 2.06934 -0.00002 -0.00007 -0.00001 -0.00008 2.06926 R7 2.07180 -0.00001 0.00009 -0.00013 -0.00004 2.07176 R8 2.89236 0.00009 -0.00038 0.00073 0.00034 2.89270 R9 2.07180 -0.00001 0.00009 -0.00013 -0.00004 2.07176 R10 2.06934 -0.00002 -0.00007 -0.00001 -0.00008 2.06926 R11 2.06481 0.00000 0.00008 -0.00006 0.00002 2.06482 R12 2.06761 -0.00001 0.00001 -0.00006 -0.00005 2.06755 R13 2.06410 0.00001 0.00021 -0.00014 0.00007 2.06418 A1 1.93783 0.00008 0.00010 0.00064 0.00073 1.93857 A2 1.93825 -0.00004 0.00013 -0.00047 -0.00034 1.93791 A3 1.95421 -0.00001 -0.00062 0.00041 -0.00021 1.95400 A4 1.87799 -0.00001 0.00018 -0.00020 -0.00002 1.87796 A5 1.87384 -0.00003 0.00034 -0.00042 -0.00008 1.87376 A6 1.87833 0.00001 -0.00010 0.00001 -0.00009 1.87824 A7 1.99843 -0.00014 -0.00190 0.00078 -0.00112 1.99730 A8 1.90015 0.00002 0.00078 -0.00026 0.00052 1.90067 A9 1.90997 0.00004 -0.00014 -0.00022 -0.00036 1.90961 A10 1.89490 0.00010 0.00099 0.00047 0.00146 1.89636 A11 1.90399 0.00002 -0.00004 -0.00041 -0.00046 1.90354 A12 1.85062 -0.00003 0.00051 -0.00044 0.00006 1.85069 A13 1.99843 -0.00014 -0.00190 0.00078 -0.00112 1.99730 A14 1.90399 0.00002 -0.00004 -0.00041 -0.00046 1.90354 A15 1.89490 0.00010 0.00099 0.00047 0.00146 1.89636 A16 1.90997 0.00004 -0.00014 -0.00022 -0.00036 1.90961 A17 1.90015 0.00002 0.00078 -0.00026 0.00052 1.90067 A18 1.85062 -0.00003 0.00051 -0.00044 0.00006 1.85069 A19 1.93783 0.00008 0.00010 0.00064 0.00073 1.93857 A20 1.93825 -0.00004 0.00013 -0.00047 -0.00034 1.93791 A21 1.95421 -0.00001 -0.00062 0.00041 -0.00021 1.95400 A22 1.87799 -0.00001 0.00018 -0.00020 -0.00002 1.87796 A23 1.87384 -0.00003 0.00034 -0.00042 -0.00008 1.87376 A24 1.87833 0.00001 -0.00010 0.00001 -0.00009 1.87824 D1 -3.09582 -0.00003 0.00166 -0.00061 0.00105 -3.09477 D2 -0.97158 0.00002 0.00223 0.00033 0.00256 -0.96901 D3 1.04382 0.00002 0.00319 -0.00046 0.00273 1.04655 D4 -1.00705 -0.00002 0.00203 -0.00075 0.00128 -1.00577 D5 1.11719 0.00003 0.00260 0.00019 0.00280 1.11999 D6 3.13259 0.00003 0.00356 -0.00060 0.00296 3.13555 D7 1.09316 -0.00004 0.00158 -0.00078 0.00079 1.09395 D8 -3.06578 0.00001 0.00215 0.00016 0.00230 -3.06348 D9 -1.05038 0.00001 0.00310 -0.00063 0.00247 -1.04791 D10 -1.14160 0.00001 -0.00556 0.00007 -0.00550 -1.14710 D11 1.00517 -0.00002 -0.00714 0.00002 -0.00712 0.99805 D12 3.01447 0.00000 -0.00602 -0.00048 -0.00650 3.00797 D13 3.01447 0.00000 -0.00602 -0.00048 -0.00650 3.00797 D14 -1.12195 -0.00003 -0.00759 -0.00053 -0.00812 -1.13006 D15 0.88735 -0.00000 -0.00648 -0.00102 -0.00750 0.87986 D16 1.00517 -0.00002 -0.00714 0.00002 -0.00712 0.99805 D17 -3.13125 -0.00006 -0.00871 -0.00003 -0.00874 -3.13999 D18 -1.12195 -0.00003 -0.00759 -0.00053 -0.00812 -1.13006 D19 -3.09582 -0.00003 0.00166 -0.00061 0.00105 -3.09477 D20 -1.00705 -0.00002 0.00203 -0.00075 0.00128 -1.00577 D21 1.09316 -0.00004 0.00158 -0.00078 0.00079 1.09395 D22 1.04382 0.00002 0.00319 -0.00046 0.00273 1.04655 D23 3.13259 0.00003 0.00356 -0.00060 0.00296 3.13555 D24 -1.05038 0.00001 0.00310 -0.00063 0.00247 -1.04791 D25 -0.97158 0.00002 0.00223 0.00033 0.00256 -0.96901 D26 1.11719 0.00003 0.00260 0.00019 0.00280 1.11999 D27 -3.06578 0.00001 0.00215 0.00016 0.00230 -3.06348 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010667 0.001800 NO RMS Displacement 0.003444 0.001200 NO Predicted change in Energy=-1.330471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036356 0.035890 -0.018369 2 6 0 0.005924 -0.025067 1.510584 3 6 0 1.419427 -0.004352 2.107962 4 6 0 2.265538 -1.235923 1.775501 5 1 0 3.240968 -1.186311 2.265376 6 1 0 1.772861 -2.153205 2.111536 7 1 0 2.444379 -1.330921 0.702121 8 1 0 1.939512 0.898159 1.766026 9 1 0 1.338457 0.087127 3.196130 10 1 0 -0.557686 0.822152 1.915057 11 1 0 -0.514732 -0.926746 1.853843 12 1 0 -1.066297 0.065663 -0.382013 13 1 0 0.471647 0.930854 -0.389893 14 1 0 0.445591 -0.831414 -0.475164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530752 0.000000 3 C 2.577249 1.534693 0.000000 4 C 3.183425 2.577249 1.530752 0.000000 5 H 4.177334 3.519049 2.177112 1.092658 0.000000 6 H 3.549915 2.830580 2.177728 1.094101 1.764621 7 H 2.922555 2.881828 2.187853 1.092315 1.760463 8 H 2.798505 2.157860 1.096327 2.158863 2.507619 9 H 3.496533 2.151580 1.095004 2.151309 2.471335 10 H 2.151309 1.095004 2.151580 3.496533 4.311196 11 H 2.158863 1.096327 2.157860 2.798505 3.787084 12 H 1.092658 2.177112 3.519049 4.177334 5.208515 13 H 1.094101 2.177728 2.830580 3.549915 4.382006 14 H 1.092315 2.187853 2.881828 2.922555 3.930730 6 7 8 9 10 6 H 0.000000 7 H 1.764521 0.000000 8 H 3.075381 2.521028 0.000000 9 H 2.526685 3.074736 1.750496 0.000000 10 H 3.784548 3.888358 2.502795 2.403491 0.000000 11 H 2.608388 3.200961 3.059624 2.502795 1.750496 12 H 4.382006 3.930730 3.787084 4.311196 2.471335 13 H 4.178723 3.193711 2.608388 3.784548 2.526685 14 H 3.193711 2.372901 3.200961 3.888358 3.074736 11 12 13 14 11 H 0.000000 12 H 2.507619 0.000000 13 H 3.075381 1.764621 0.000000 14 H 2.521028 1.760463 1.764521 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252725 -1.571521 -0.552894 2 6 0 0.252725 -0.724535 0.617719 3 6 0 -0.252725 0.724535 0.617719 4 6 0 0.252725 1.571521 -0.552894 5 1 0 -0.100962 2.602300 -0.473510 6 1 0 1.346282 1.597797 -0.575213 7 1 0 -0.088306 1.183160 -1.515196 8 1 0 -1.349047 0.721386 0.618551 9 1 0 0.049117 1.200741 1.556417 10 1 0 -0.049117 -1.200741 1.556417 11 1 0 1.349047 -0.721386 0.618551 12 1 0 0.100962 -2.602300 -0.473510 13 1 0 -1.346282 -1.597797 -0.575213 14 1 0 0.088306 -1.183160 -1.515196 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3801086 4.6849822 4.0150734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 88 symmetry adapted cartesian basis functions of B symmetry. There are 84 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1376833324 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 168 RedAO= T EigKep= 8.03D-05 NBF= 84 84 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 84 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391021/Gau-504813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) 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) = -158.507664953 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0053 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 0.000006160 0.000006857 -0.000026123 2 6 -0.000020533 -0.000034214 0.000026689 3 6 0.000012869 0.000045377 -0.000008940 4 6 0.000007200 -0.000026313 -0.000004815 5 1 -0.000006120 0.000002208 -0.000007745 6 1 -0.000002144 -0.000000811 0.000008193 7 1 0.000001327 0.000005175 0.000013398 8 1 0.000006450 0.000011106 0.000011057 9 1 0.000002286 -0.000010860 -0.000017982 10 1 0.000011799 -0.000009652 -0.000014634 11 1 -0.000014780 0.000001023 0.000008230 12 1 0.000008148 -0.000005160 0.000003050 13 1 -0.000002556 0.000007655 0.000002691 14 1 -0.000010105 0.000007609 0.000006930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045377 RMS 0.000014123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018854 RMS 0.000007828 Search for a local minimum. Step number 5 out of a maximum of 74 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 5 DE= -1.29D-06 DEPred=-1.33D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2325D-02 Trust test= 9.66D-01 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00290 0.00379 0.00390 0.03360 0.03823 Eigenvalues --- 0.04784 0.04792 0.05418 0.05423 0.05516 Eigenvalues --- 0.05542 0.08648 0.08883 0.12430 0.12472 Eigenvalues --- 0.15804 0.16000 0.16000 0.16000 0.16153 Eigenvalues --- 0.16298 0.20724 0.21928 0.29491 0.29648 Eigenvalues --- 0.31946 0.34010 0.34121 0.34121 0.34195 Eigenvalues --- 0.34388 0.34388 0.34406 0.34508 0.34520 Eigenvalues --- 0.35211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.64170084D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90926 0.14585 -0.04787 -0.00724 Iteration 1 RMS(Cart)= 0.00033508 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 8.33D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89270 0.00001 -0.00007 0.00012 0.00004 2.89275 R2 2.06482 -0.00001 0.00001 -0.00003 -0.00002 2.06480 R3 2.06755 0.00000 0.00001 0.00000 0.00001 2.06756 R4 2.06418 -0.00001 0.00002 -0.00005 -0.00003 2.06415 R5 2.90015 0.00002 -0.00011 0.00014 0.00004 2.90019 R6 2.06926 -0.00002 -0.00000 -0.00005 -0.00005 2.06921 R7 2.07176 0.00001 0.00001 0.00000 0.00002 2.07178 R8 2.89270 0.00001 -0.00007 0.00012 0.00004 2.89275 R9 2.07176 0.00001 0.00001 0.00000 0.00002 2.07178 R10 2.06926 -0.00002 -0.00000 -0.00005 -0.00005 2.06921 R11 2.06482 -0.00001 0.00001 -0.00003 -0.00002 2.06480 R12 2.06755 0.00000 0.00001 0.00000 0.00001 2.06756 R13 2.06418 -0.00001 0.00002 -0.00005 -0.00003 2.06415 A1 1.93857 -0.00000 -0.00006 0.00004 -0.00002 1.93855 A2 1.93791 -0.00000 0.00004 -0.00007 -0.00003 1.93788 A3 1.95400 -0.00000 -0.00005 0.00006 0.00001 1.95401 A4 1.87796 0.00000 0.00002 -0.00002 0.00000 1.87797 A5 1.87376 -0.00000 0.00005 -0.00008 -0.00003 1.87373 A6 1.87824 0.00001 -0.00000 0.00006 0.00006 1.87829 A7 1.99730 -0.00001 -0.00011 0.00006 -0.00005 1.99725 A8 1.90067 -0.00001 0.00004 -0.00017 -0.00013 1.90054 A9 1.90961 0.00001 0.00002 0.00012 0.00013 1.90974 A10 1.89636 0.00000 -0.00002 -0.00003 -0.00005 1.89630 A11 1.90354 0.00001 0.00003 0.00009 0.00012 1.90366 A12 1.85069 -0.00000 0.00005 -0.00007 -0.00002 1.85067 A13 1.99730 -0.00001 -0.00011 0.00006 -0.00005 1.99725 A14 1.90354 0.00001 0.00003 0.00009 0.00012 1.90366 A15 1.89636 0.00000 -0.00002 -0.00003 -0.00005 1.89630 A16 1.90961 0.00001 0.00002 0.00012 0.00013 1.90974 A17 1.90067 -0.00001 0.00004 -0.00017 -0.00013 1.90054 A18 1.85069 -0.00000 0.00005 -0.00007 -0.00002 1.85067 A19 1.93857 -0.00000 -0.00006 0.00004 -0.00002 1.93855 A20 1.93791 -0.00000 0.00004 -0.00007 -0.00003 1.93788 A21 1.95400 -0.00000 -0.00005 0.00006 0.00001 1.95401 A22 1.87796 0.00000 0.00002 -0.00002 0.00000 1.87797 A23 1.87376 -0.00000 0.00005 -0.00008 -0.00003 1.87373 A24 1.87824 0.00001 -0.00000 0.00006 0.00006 1.87829 D1 -3.09477 0.00000 0.00007 -0.00019 -0.00012 -3.09489 D2 -0.96901 -0.00000 0.00000 -0.00033 -0.00032 -0.96934 D3 1.04655 -0.00001 0.00010 -0.00044 -0.00034 1.04621 D4 -1.00577 0.00000 0.00009 -0.00024 -0.00014 -1.00591 D5 1.11999 -0.00000 0.00002 -0.00037 -0.00035 1.11965 D6 3.13555 -0.00001 0.00012 -0.00048 -0.00036 3.13519 D7 1.09395 0.00001 0.00009 -0.00017 -0.00008 1.09387 D8 -3.06348 -0.00000 0.00002 -0.00030 -0.00028 -3.06376 D9 -1.04791 -0.00000 0.00011 -0.00042 -0.00030 -1.04822 D10 -1.14710 -0.00002 -0.00009 -0.00055 -0.00064 -1.14774 D11 0.99805 -0.00001 -0.00012 -0.00029 -0.00041 0.99764 D12 3.00797 -0.00000 -0.00005 -0.00034 -0.00039 3.00758 D13 3.00797 -0.00000 -0.00005 -0.00034 -0.00039 3.00758 D14 -1.13006 0.00001 -0.00009 -0.00008 -0.00017 -1.13023 D15 0.87986 0.00001 -0.00002 -0.00013 -0.00015 0.87971 D16 0.99805 -0.00001 -0.00012 -0.00029 -0.00041 0.99764 D17 -3.13999 0.00000 -0.00016 -0.00003 -0.00018 -3.14017 D18 -1.13006 0.00001 -0.00009 -0.00008 -0.00017 -1.13023 D19 -3.09477 0.00000 0.00007 -0.00019 -0.00012 -3.09489 D20 -1.00577 0.00000 0.00009 -0.00024 -0.00014 -1.00591 D21 1.09395 0.00001 0.00009 -0.00017 -0.00008 1.09387 D22 1.04655 -0.00001 0.00010 -0.00044 -0.00034 1.04621 D23 3.13555 -0.00001 0.00012 -0.00048 -0.00036 3.13519 D24 -1.04791 -0.00000 0.00011 -0.00042 -0.00030 -1.04822 D25 -0.96901 -0.00000 0.00000 -0.00033 -0.00032 -0.96934 D26 1.11999 -0.00000 0.00002 -0.00037 -0.00035 1.11965 D27 -3.06348 -0.00000 0.00002 -0.00030 -0.00028 -3.06376 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.290848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,10) 1.095 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0717 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0339 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9559 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5994 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3585 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4371 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9001 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4124 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.6533 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0647 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0366 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4371 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0647 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6533 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4124 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.9001 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0366 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0717 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0339 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9559 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5994 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3585 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6151 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -177.3173 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -55.5204 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 59.9629 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.6262 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.1707 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 179.654 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.6787 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -175.5244 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -60.0411 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -65.724 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 57.184 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 172.3441 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 172.3441 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -64.7479 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 50.4122 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 57.184 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -179.908 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -64.7479 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.3173 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -57.6262 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.6787 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 59.9629 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 179.654 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -60.0411 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -55.5204 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 64.1707 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -175.5244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036356 0.035890 -0.018369 2 6 0 0.005924 -0.025067 1.510584 3 6 0 1.419427 -0.004352 2.107962 4 6 0 2.265538 -1.235923 1.775501 5 1 0 3.240968 -1.186311 2.265376 6 1 0 1.772861 -2.153205 2.111536 7 1 0 2.444379 -1.330921 0.702121 8 1 0 1.939512 0.898159 1.766026 9 1 0 1.338457 0.087127 3.196130 10 1 0 -0.557686 0.822152 1.915057 11 1 0 -0.514732 -0.926746 1.853843 12 1 0 -1.066297 0.065663 -0.382013 13 1 0 0.471647 0.930854 -0.389893 14 1 0 0.445591 -0.831414 -0.475164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530752 0.000000 3 C 2.577249 1.534693 0.000000 4 C 3.183425 2.577249 1.530752 0.000000 5 H 4.177334 3.519049 2.177112 1.092658 0.000000 6 H 3.549915 2.830580 2.177728 1.094101 1.764621 7 H 2.922555 2.881828 2.187853 1.092315 1.760463 8 H 2.798505 2.157860 1.096327 2.158863 2.507619 9 H 3.496533 2.151580 1.095004 2.151309 2.471335 10 H 2.151309 1.095004 2.151580 3.496533 4.311196 11 H 2.158863 1.096327 2.157860 2.798505 3.787084 12 H 1.092658 2.177112 3.519049 4.177334 5.208515 13 H 1.094101 2.177728 2.830580 3.549915 4.382006 14 H 1.092315 2.187853 2.881828 2.922555 3.930730 6 7 8 9 10 6 H 0.000000 7 H 1.764521 0.000000 8 H 3.075381 2.521028 0.000000 9 H 2.526685 3.074736 1.750496 0.000000 10 H 3.784548 3.888358 2.502795 2.403491 0.000000 11 H 2.608388 3.200961 3.059624 2.502795 1.750496 12 H 4.382006 3.930730 3.787084 4.311196 2.471335 13 H 4.178723 3.193711 2.608388 3.784548 2.526685 14 H 3.193711 2.372901 3.200961 3.888358 3.074736 11 12 13 14 11 H 0.000000 12 H 2.507619 0.000000 13 H 3.075381 1.764621 0.000000 14 H 2.521028 1.760463 1.764521 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252725 -1.571521 -0.552894 2 6 0 0.252725 -0.724535 0.617719 3 6 0 -0.252725 0.724535 0.617719 4 6 0 0.252725 1.571521 -0.552894 5 1 0 -0.100962 2.602300 -0.473510 6 1 0 1.346282 1.597797 -0.575213 7 1 0 -0.088306 1.183160 -1.515196 8 1 0 -1.349047 0.721386 0.618551 9 1 0 0.049117 1.200741 1.556417 10 1 0 -0.049117 -1.200741 1.556417 11 1 0 1.349047 -0.721386 0.618551 12 1 0 0.100962 -2.602300 -0.473510 13 1 0 -1.346282 -1.597797 -0.575213 14 1 0 0.088306 -1.183160 -1.515196 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3801086 4.6849822 4.0150734 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16245 -10.16223 -10.15498 -10.15498 -0.79460 Alpha occ. eigenvalues -- -0.72138 -0.64203 -0.56808 -0.45803 -0.45588 Alpha occ. eigenvalues -- -0.41909 -0.38562 -0.38497 -0.36220 -0.32736 Alpha occ. eigenvalues -- -0.32506 -0.32488 Alpha virt. eigenvalues -- 0.00553 0.02495 0.02643 0.03175 0.05869 Alpha virt. eigenvalues -- 0.06522 0.06805 0.06973 0.07235 0.09864 Alpha virt. eigenvalues -- 0.10093 0.10375 0.11408 0.11523 0.14672 Alpha virt. eigenvalues -- 0.15717 0.16465 0.17955 0.19103 0.19720 Alpha virt. eigenvalues -- 0.22920 0.23002 0.23400 0.24172 0.24195 Alpha virt. eigenvalues -- 0.25927 0.27014 0.29357 0.30705 0.38627 Alpha virt. eigenvalues -- 0.39219 0.41939 0.42779 0.43438 0.45687 Alpha virt. eigenvalues -- 0.47832 0.51783 0.53119 0.53573 0.53923 Alpha virt. eigenvalues -- 0.57850 0.59044 0.59432 0.60600 0.62343 Alpha virt. eigenvalues -- 0.65047 0.65218 0.67316 0.69134 0.69636 Alpha virt. eigenvalues -- 0.71679 0.73798 0.74238 0.78747 0.82440 Alpha virt. eigenvalues -- 0.84833 0.87137 0.89920 0.90732 0.98379 Alpha virt. eigenvalues -- 1.01284 1.02523 1.08499 1.11823 1.13587 Alpha virt. eigenvalues -- 1.18083 1.18784 1.24510 1.25822 1.27978 Alpha virt. eigenvalues -- 1.28539 1.33486 1.36339 1.36390 1.40159 Alpha virt. eigenvalues -- 1.47598 1.49640 1.69664 1.70390 1.73531 Alpha virt. eigenvalues -- 1.73562 1.78892 1.82184 1.84062 1.89107 Alpha virt. eigenvalues -- 1.95912 1.99484 2.03814 2.14120 2.16982 Alpha virt. eigenvalues -- 2.17212 2.19794 2.22433 2.27224 2.27929 Alpha virt. eigenvalues -- 2.30683 2.33354 2.35068 2.35543 2.41000 Alpha virt. eigenvalues -- 2.42975 2.45140 2.46313 2.49644 2.54779 Alpha virt. eigenvalues -- 2.63698 2.67315 2.67774 2.68283 2.72160 Alpha virt. eigenvalues -- 2.73361 2.78590 2.79781 2.85689 2.88339 Alpha virt. eigenvalues -- 2.95909 3.18557 3.19222 3.23574 3.26152 Alpha virt. eigenvalues -- 3.27068 3.30523 3.31834 3.35821 3.38244 Alpha virt. eigenvalues -- 3.41620 3.43763 3.47997 3.52081 3.56494 Alpha virt. eigenvalues -- 3.58099 3.60631 3.62614 3.63552 3.66810 Alpha virt. eigenvalues -- 3.68481 3.72170 3.72602 4.20710 4.22956 Alpha virt. eigenvalues -- 4.24450 4.25909 4.26315 4.26688 4.40220 Alpha virt. eigenvalues -- 4.45901 4.55505 23.86751 23.96486 24.00970 Alpha virt. eigenvalues -- 24.03921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035509 0.265829 -0.047841 -0.012796 -0.001016 -0.001164 2 C 0.265829 4.985846 0.265798 -0.047841 0.019704 -0.009626 3 C -0.047841 0.265798 4.985846 0.265829 -0.035072 -0.044280 4 C -0.012796 -0.047841 0.265829 5.035509 0.398022 0.426059 5 H -0.001016 0.019704 -0.035072 0.398022 0.577693 -0.029615 6 H -0.001164 -0.009626 -0.044280 0.426059 -0.029615 0.579412 7 H 0.003063 -0.012599 -0.048232 0.430127 -0.029976 -0.036054 8 H -0.004337 -0.055036 0.445287 -0.048981 -0.005062 0.007872 9 H 0.012481 -0.035695 0.415790 -0.043641 -0.006494 -0.006385 10 H -0.043641 0.415790 -0.035695 0.012481 -0.000305 -0.000025 11 H -0.048981 0.445287 -0.055036 -0.004337 -0.000220 0.003402 12 H 0.398022 -0.035072 0.019704 -0.001016 0.000017 -0.000085 13 H 0.426059 -0.044280 -0.009626 -0.001164 -0.000085 0.000060 14 H 0.430127 -0.048232 -0.012599 0.003063 -0.000001 0.000362 7 8 9 10 11 12 1 C 0.003063 -0.004337 0.012481 -0.043641 -0.048981 0.398022 2 C -0.012599 -0.055036 -0.035695 0.415790 0.445287 -0.035072 3 C -0.048232 0.445287 0.415790 -0.035695 -0.055036 0.019704 4 C 0.430127 -0.048981 -0.043641 0.012481 -0.004337 -0.001016 5 H -0.029976 -0.005062 -0.006494 -0.000305 -0.000220 0.000017 6 H -0.036054 0.007872 -0.006385 -0.000025 0.003402 -0.000085 7 H 0.584485 -0.007248 0.008380 -0.000260 -0.000190 -0.000001 8 H -0.007248 0.608710 -0.040453 -0.005729 0.008674 -0.000220 9 H 0.008380 -0.040453 0.613868 -0.008008 -0.005729 -0.000305 10 H -0.000260 -0.005729 -0.008008 0.613868 -0.040453 -0.006494 11 H -0.000190 0.008674 -0.005729 -0.040453 0.608710 -0.005062 12 H -0.000001 -0.000220 -0.000305 -0.006494 -0.005062 0.577693 13 H 0.000362 0.003402 -0.000025 -0.006385 0.007872 -0.029615 14 H -0.000781 -0.000190 -0.000260 0.008380 -0.007248 -0.029976 13 14 1 C 0.426059 0.430127 2 C -0.044280 -0.048232 3 C -0.009626 -0.012599 4 C -0.001164 0.003063 5 H -0.000085 -0.000001 6 H 0.000060 0.000362 7 H 0.000362 -0.000781 8 H 0.003402 -0.000190 9 H -0.000025 -0.000260 10 H -0.006385 0.008380 11 H 0.007872 -0.007248 12 H -0.029615 -0.029976 13 H 0.579412 -0.036054 14 H -0.036054 0.584485 Mulliken charges: 1 1 C -0.411316 2 C -0.109872 3 C -0.109872 4 C -0.411316 5 H 0.112409 6 H 0.110066 7 H 0.108926 8 H 0.093310 9 H 0.096476 10 H 0.096476 11 H 0.093310 12 H 0.112409 13 H 0.110066 14 H 0.108926 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079914 2 C 0.079914 3 C 0.079914 4 C -0.079914 Electronic spatial extent (au): = 384.8159 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1036 Tot= 0.1036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6000 YY= -29.0988 ZZ= -29.0102 XY= -0.0820 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3030 YY= -0.1958 ZZ= -0.1072 XY= -0.0820 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.5381 XYY= -0.0000 XXY= 0.0000 XXZ= 0.1720 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4194 XYZ= 0.5917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.2264 YYYY= -339.8226 ZZZZ= -129.1095 XXXY= -9.8501 XXXZ= -0.0000 YYYX= -15.0524 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -71.0699 XXZZ= -35.8747 YYZZ= -81.8895 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -3.5199 N-N= 1.321376833324D+02 E-N=-6.305119797206D+02 KE= 1.576686442388D+02 Symmetry A KE= 7.994477826197D+01 Symmetry B KE= 7.772386597686D+01 B after Tr= -0.004161 0.001746 0.006610 Rot= 1.000000 0.000155 -0.000226 -0.000360 Ang= 0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53075208 B2=1.53469289 B3=1.53075208 B4=1.09265775 B5=1.09410087 B6=1.09231474 B7=1.09632705 B8=1.09500425 B9=1.09500425 B10=1.09632705 B11=1.09265775 B12=1.09410087 B13=1.09231474 A1=114.43707385 A2=114.43707385 A3=111.07171635 A4=111.03393584 A5=111.95593342 A6=109.06466852 A7=108.65327615 A8=108.90009496 A9=109.41238138 A10=111.07171635 A11=111.03393584 A12=111.95593342 D1=-65.72403149 D2=-177.31729747 D3=-57.62616249 D4=62.67874106 D5=57.18397085 D6=172.344075 D7=121.7968963 D8=-122.71980602 D9=-177.31729747 D10=-57.62616249 D11=62.67874106 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C4H10\ESSELMAN\03-Jul-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H10 gauche-butane\\0,1\C,-0. 0363563334,0.0358902032,-0.0183690737\C,0.0059237199,-0.0250671033,1.5 10584334\C,1.419427445,-0.0043517268,2.1079622311\C,2.2655383712,-1.23 59228595,1.7755005573\H,3.2409675001,-1.1863109965,2.2653756707\H,1.77 28610859,-2.1532048475,2.1115356087\H,2.4443789425,-1.3309209453,0.702 1213569\H,1.9395116381,0.898158846,1.7660264062\H,1.3384568633,0.08712 67597,3.1961303107\H,-0.5576856695,0.8221521537,1.9150572068\H,-0.5147 315581,-0.9267460086,1.8538426089\H,-1.066296795,0.0656628499,-0.38201 33839\H,0.4716466074,0.9308535359,-0.3898934391\H,0.4455914619,-0.8314 136384,-0.4751642828\\Version=ES64L-G16RevC.01\State=1-A\HF=-158.50766 5\RMSD=8.555e-09\RMSF=1.412e-05\Dipole=-0.0139942,0.0203796,0.032406\Q uadrupole=-0.0063932,0.0942049,-0.0878117,0.1667284,-0.0731942,-0.0373 69\PG=C02 [X(C4H10)]\\@ The archive entry for this job was punched. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 5 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 11:59:13 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/391021/Gau-504813.chk" ------------------- C4H10 gauche-butane ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0363563334,0.0358902032,-0.0183690737 C,0,0.0059237199,-0.0250671033,1.510584334 C,0,1.419427445,-0.0043517268,2.1079622311 C,0,2.2655383712,-1.2359228595,1.7755005573 H,0,3.2409675001,-1.1863109965,2.2653756707 H,0,1.7728610859,-2.1532048475,2.1115356087 H,0,2.4443789425,-1.3309209453,0.7021213569 H,0,1.9395116381,0.898158846,1.7660264062 H,0,1.3384568633,0.0871267597,3.1961303107 H,0,-0.5576856695,0.8221521537,1.9150572068 H,0,-0.5147315581,-0.9267460086,1.8538426089 H,0,-1.066296795,0.0656628499,-0.3820133839 H,0,0.4716466074,0.9308535359,-0.3898934391 H,0,0.4455914619,-0.8314136384,-0.4751642828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5347 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.095 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5308 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.095 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0923 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.0717 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.0339 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.9559 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.5994 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.3585 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.6151 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4371 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.9001 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.4124 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 108.6533 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.0647 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.0366 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4371 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.0647 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.6533 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.4124 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.9001 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.0366 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.0717 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0339 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.9559 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5994 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3585 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.6151 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -177.3173 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -55.5204 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 59.9629 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -57.6262 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 64.1707 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 179.654 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 62.6787 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -175.5244 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -60.0411 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -65.724 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 57.184 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 172.3441 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 172.3441 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -64.7479 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) 50.4122 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 57.184 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) -179.908 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -64.7479 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -177.3173 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -57.6262 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 62.6787 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 59.9629 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 179.654 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -60.0411 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -55.5204 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 64.1707 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -175.5244 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 -0.036356 0.035890 -0.018369 2 6 0 0.005924 -0.025067 1.510584 3 6 0 1.419427 -0.004352 2.107962 4 6 0 2.265538 -1.235923 1.775501 5 1 0 3.240968 -1.186311 2.265376 6 1 0 1.772861 -2.153205 2.111536 7 1 0 2.444379 -1.330921 0.702121 8 1 0 1.939512 0.898159 1.766026 9 1 0 1.338457 0.087127 3.196130 10 1 0 -0.557686 0.822152 1.915057 11 1 0 -0.514732 -0.926746 1.853843 12 1 0 -1.066297 0.065663 -0.382013 13 1 0 0.471647 0.930854 -0.389893 14 1 0 0.445591 -0.831414 -0.475164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530752 0.000000 3 C 2.577249 1.534693 0.000000 4 C 3.183425 2.577249 1.530752 0.000000 5 H 4.177334 3.519049 2.177112 1.092658 0.000000 6 H 3.549915 2.830580 2.177728 1.094101 1.764621 7 H 2.922555 2.881828 2.187853 1.092315 1.760463 8 H 2.798505 2.157860 1.096327 2.158863 2.507619 9 H 3.496533 2.151580 1.095004 2.151309 2.471335 10 H 2.151309 1.095004 2.151580 3.496533 4.311196 11 H 2.158863 1.096327 2.157860 2.798505 3.787084 12 H 1.092658 2.177112 3.519049 4.177334 5.208515 13 H 1.094101 2.177728 2.830580 3.549915 4.382006 14 H 1.092315 2.187853 2.881828 2.922555 3.930730 6 7 8 9 10 6 H 0.000000 7 H 1.764521 0.000000 8 H 3.075381 2.521028 0.000000 9 H 2.526685 3.074736 1.750496 0.000000 10 H 3.784548 3.888358 2.502795 2.403491 0.000000 11 H 2.608388 3.200961 3.059624 2.502795 1.750496 12 H 4.382006 3.930730 3.787084 4.311196 2.471335 13 H 4.178723 3.193711 2.608388 3.784548 2.526685 14 H 3.193711 2.372901 3.200961 3.888358 3.074736 11 12 13 14 11 H 0.000000 12 H 2.507619 0.000000 13 H 3.075381 1.764621 0.000000 14 H 2.521028 1.760463 1.764521 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252725 -1.571521 -0.552894 2 6 0 0.252725 -0.724535 0.617719 3 6 0 -0.252725 0.724535 0.617719 4 6 0 0.252725 1.571521 -0.552894 5 1 0 -0.100962 2.602300 -0.473510 6 1 0 1.346282 1.597797 -0.575213 7 1 0 -0.088306 1.183160 -1.515196 8 1 0 -1.349047 0.721386 0.618551 9 1 0 0.049117 1.200741 1.556417 10 1 0 -0.049117 -1.200741 1.556417 11 1 0 1.349047 -0.721386 0.618551 12 1 0 0.100962 -2.602300 -0.473510 13 1 0 -1.346282 -1.597797 -0.575213 14 1 0 0.088306 -1.183160 -1.515196 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3801086 4.6849822 4.0150734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 88 symmetry adapted cartesian basis functions of B symmetry. There are 84 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1376833324 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 168 RedAO= T EigKep= 8.03D-05 NBF= 84 84 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 84 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391021/Gau-504813.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 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) 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) = -158.507664953 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 168 NOA= 17 NOB= 17 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.37387275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=151198504. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.07D-14 4.17D-09 XBig12= 3.08D+01 1.84D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.07D-14 4.17D-09 XBig12= 1.72D+00 3.06D-01. 24 vectors produced by pass 2 Test12= 1.07D-14 4.17D-09 XBig12= 4.06D-02 2.70D-02. 24 vectors produced by pass 3 Test12= 1.07D-14 4.17D-09 XBig12= 1.49D-04 1.84D-03. 24 vectors produced by pass 4 Test12= 1.07D-14 4.17D-09 XBig12= 4.62D-07 9.39D-05. 16 vectors produced by pass 5 Test12= 1.07D-14 4.17D-09 XBig12= 7.47D-10 3.92D-06. 5 vectors produced by pass 6 Test12= 1.07D-14 4.17D-09 XBig12= 8.66D-13 1.57D-07. 3 vectors produced by pass 7 Test12= 1.07D-14 4.17D-09 XBig12= 1.58D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 144 with 24 vectors. Isotropic polarizability for W= 0.000000 50.88 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 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16246 -10.16223 -10.15498 -10.15498 -0.79460 Alpha occ. eigenvalues -- -0.72138 -0.64203 -0.56808 -0.45803 -0.45588 Alpha occ. eigenvalues -- -0.41909 -0.38562 -0.38497 -0.36220 -0.32736 Alpha occ. eigenvalues -- -0.32506 -0.32488 Alpha virt. eigenvalues -- 0.00553 0.02495 0.02643 0.03175 0.05869 Alpha virt. eigenvalues -- 0.06522 0.06805 0.06973 0.07235 0.09864 Alpha virt. eigenvalues -- 0.10093 0.10375 0.11408 0.11523 0.14672 Alpha virt. eigenvalues -- 0.15717 0.16465 0.17955 0.19103 0.19720 Alpha virt. eigenvalues -- 0.22920 0.23002 0.23400 0.24172 0.24195 Alpha virt. eigenvalues -- 0.25927 0.27014 0.29357 0.30705 0.38627 Alpha virt. eigenvalues -- 0.39219 0.41939 0.42779 0.43438 0.45687 Alpha virt. eigenvalues -- 0.47832 0.51783 0.53119 0.53573 0.53923 Alpha virt. eigenvalues -- 0.57850 0.59044 0.59432 0.60600 0.62343 Alpha virt. eigenvalues -- 0.65047 0.65218 0.67316 0.69134 0.69636 Alpha virt. eigenvalues -- 0.71679 0.73798 0.74238 0.78747 0.82440 Alpha virt. eigenvalues -- 0.84833 0.87137 0.89920 0.90732 0.98379 Alpha virt. eigenvalues -- 1.01284 1.02523 1.08499 1.11823 1.13587 Alpha virt. eigenvalues -- 1.18083 1.18784 1.24510 1.25822 1.27978 Alpha virt. eigenvalues -- 1.28539 1.33486 1.36339 1.36390 1.40159 Alpha virt. eigenvalues -- 1.47598 1.49640 1.69664 1.70390 1.73530 Alpha virt. eigenvalues -- 1.73562 1.78892 1.82184 1.84062 1.89107 Alpha virt. eigenvalues -- 1.95912 1.99483 2.03814 2.14120 2.16982 Alpha virt. eigenvalues -- 2.17212 2.19794 2.22433 2.27224 2.27929 Alpha virt. eigenvalues -- 2.30683 2.33354 2.35068 2.35543 2.41000 Alpha virt. eigenvalues -- 2.42975 2.45140 2.46313 2.49644 2.54779 Alpha virt. eigenvalues -- 2.63698 2.67315 2.67774 2.68283 2.72160 Alpha virt. eigenvalues -- 2.73361 2.78590 2.79781 2.85689 2.88339 Alpha virt. eigenvalues -- 2.95909 3.18557 3.19222 3.23574 3.26152 Alpha virt. eigenvalues -- 3.27068 3.30523 3.31834 3.35821 3.38244 Alpha virt. eigenvalues -- 3.41620 3.43763 3.47996 3.52081 3.56494 Alpha virt. eigenvalues -- 3.58099 3.60631 3.62614 3.63552 3.66810 Alpha virt. eigenvalues -- 3.68481 3.72170 3.72602 4.20710 4.22956 Alpha virt. eigenvalues -- 4.24450 4.25909 4.26315 4.26688 4.40220 Alpha virt. eigenvalues -- 4.45901 4.55505 23.86751 23.96486 24.00970 Alpha virt. eigenvalues -- 24.03921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035510 0.265829 -0.047841 -0.012796 -0.001016 -0.001164 2 C 0.265829 4.985846 0.265798 -0.047841 0.019704 -0.009626 3 C -0.047841 0.265798 4.985846 0.265829 -0.035072 -0.044279 4 C -0.012796 -0.047841 0.265829 5.035510 0.398022 0.426059 5 H -0.001016 0.019704 -0.035072 0.398022 0.577692 -0.029615 6 H -0.001164 -0.009626 -0.044279 0.426059 -0.029615 0.579412 7 H 0.003063 -0.012599 -0.048232 0.430127 -0.029976 -0.036054 8 H -0.004337 -0.055036 0.445287 -0.048981 -0.005062 0.007872 9 H 0.012481 -0.035695 0.415790 -0.043641 -0.006494 -0.006385 10 H -0.043641 0.415790 -0.035695 0.012481 -0.000305 -0.000025 11 H -0.048981 0.445287 -0.055036 -0.004337 -0.000220 0.003402 12 H 0.398022 -0.035072 0.019704 -0.001016 0.000017 -0.000085 13 H 0.426059 -0.044279 -0.009626 -0.001164 -0.000085 0.000060 14 H 0.430127 -0.048232 -0.012599 0.003063 -0.000001 0.000362 7 8 9 10 11 12 1 C 0.003063 -0.004337 0.012481 -0.043641 -0.048981 0.398022 2 C -0.012599 -0.055036 -0.035695 0.415790 0.445287 -0.035072 3 C -0.048232 0.445287 0.415790 -0.035695 -0.055036 0.019704 4 C 0.430127 -0.048981 -0.043641 0.012481 -0.004337 -0.001016 5 H -0.029976 -0.005062 -0.006494 -0.000305 -0.000220 0.000017 6 H -0.036054 0.007872 -0.006385 -0.000025 0.003402 -0.000085 7 H 0.584485 -0.007248 0.008380 -0.000260 -0.000190 -0.000001 8 H -0.007248 0.608710 -0.040453 -0.005729 0.008674 -0.000220 9 H 0.008380 -0.040453 0.613868 -0.008008 -0.005729 -0.000305 10 H -0.000260 -0.005729 -0.008008 0.613868 -0.040453 -0.006494 11 H -0.000190 0.008674 -0.005729 -0.040453 0.608710 -0.005062 12 H -0.000001 -0.000220 -0.000305 -0.006494 -0.005062 0.577692 13 H 0.000362 0.003402 -0.000025 -0.006385 0.007872 -0.029615 14 H -0.000781 -0.000190 -0.000260 0.008380 -0.007248 -0.029976 13 14 1 C 0.426059 0.430127 2 C -0.044279 -0.048232 3 C -0.009626 -0.012599 4 C -0.001164 0.003063 5 H -0.000085 -0.000001 6 H 0.000060 0.000362 7 H 0.000362 -0.000781 8 H 0.003402 -0.000190 9 H -0.000025 -0.000260 10 H -0.006385 0.008380 11 H 0.007872 -0.007248 12 H -0.029615 -0.029976 13 H 0.579412 -0.036054 14 H -0.036054 0.584485 Mulliken charges: 1 1 C -0.411316 2 C -0.109872 3 C -0.109872 4 C -0.411316 5 H 0.112410 6 H 0.110066 7 H 0.108926 8 H 0.093310 9 H 0.096477 10 H 0.096477 11 H 0.093310 12 H 0.112410 13 H 0.110066 14 H 0.108926 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079914 2 C 0.079914 3 C 0.079914 4 C -0.079914 APT charges: 1 1 C 0.059487 2 C 0.124627 3 C 0.124627 4 C 0.059487 5 H -0.028416 6 H -0.026903 7 H -0.019823 8 H -0.052355 9 H -0.056618 10 H -0.056618 11 H -0.052355 12 H -0.028416 13 H -0.026903 14 H -0.019823 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015654 2 C 0.015654 3 C 0.015654 4 C -0.015654 Electronic spatial extent (au): = 384.8159 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.1036 Tot= 0.1036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6000 YY= -29.0988 ZZ= -29.0102 XY= -0.0820 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3030 YY= -0.1958 ZZ= -0.1072 XY= -0.0820 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.5381 XYY= -0.0000 XXY= -0.0000 XXZ= 0.1720 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4194 XYZ= 0.5917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.2264 YYYY= -339.8224 ZZZZ= -129.1095 XXXY= -9.8501 XXXZ= -0.0000 YYYX= -15.0524 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.0699 XXZZ= -35.8747 YYZZ= -81.8894 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -3.5199 N-N= 1.321376833324D+02 E-N=-6.305119910021D+02 KE= 1.576686480051D+02 Symmetry A KE= 7.994478023166D+01 Symmetry B KE= 7.772386777344D+01 Exact polarizability: 47.223 0.558 55.817 0.000 0.000 49.606 Approx polarizability: 67.522 -0.095 67.670 0.000 -0.000 66.954 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 --- -7.0756 -2.9932 -0.0004 0.0008 0.0012 9.7991 Low frequencies --- 113.5619 214.3750 249.1016 Diagonal vibrational polarizability: 0.7207087 0.7171907 0.6032999 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 A B A Frequencies -- 113.5618 214.3725 249.1015 Red. masses -- 1.5101 1.0509 1.3988 Frc consts -- 0.0115 0.0285 0.0511 IR Inten -- 0.0046 0.0303 0.0104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.06 0.03 -0.01 0.00 -0.00 0.12 -0.04 2 6 0.05 0.02 -0.07 -0.03 0.01 0.01 -0.01 -0.00 0.05 3 6 -0.05 -0.02 -0.07 -0.03 0.01 -0.01 0.01 0.00 0.05 4 6 0.07 0.08 0.06 0.03 -0.01 -0.00 0.00 -0.12 -0.04 5 1 -0.13 0.02 -0.02 0.38 0.10 0.19 -0.25 -0.18 -0.33 6 1 0.07 0.28 0.33 0.03 -0.37 -0.20 0.00 0.13 0.14 7 1 0.38 0.02 -0.03 -0.28 0.22 0.01 0.26 -0.40 -0.01 8 1 -0.05 -0.10 -0.23 -0.03 0.04 -0.03 0.01 0.01 0.07 9 1 -0.23 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.05 0.01 10 1 0.23 0.04 0.00 -0.03 0.00 0.01 -0.04 -0.05 0.01 11 1 0.05 0.10 -0.23 -0.03 0.04 0.03 -0.01 -0.01 0.07 12 1 0.13 -0.02 -0.02 0.38 0.10 -0.19 0.25 0.18 -0.33 13 1 -0.07 -0.28 0.33 0.03 -0.37 0.20 -0.00 -0.13 0.14 14 1 -0.38 -0.02 -0.03 -0.28 0.22 -0.01 -0.26 0.40 -0.01 4 5 6 A B B Frequencies -- 322.4321 434.2518 753.3482 Red. masses -- 1.7386 1.9445 1.1671 Frc consts -- 0.1065 0.2160 0.3902 IR Inten -- 0.0256 0.2928 3.4248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.02 -0.02 0.09 0.05 0.00 0.01 0.04 2 6 0.12 0.05 -0.01 0.05 -0.11 0.13 -0.05 -0.04 0.04 3 6 -0.12 -0.05 -0.01 0.05 -0.11 -0.13 -0.05 -0.04 -0.04 4 6 0.02 -0.12 0.02 -0.02 0.09 -0.05 0.00 0.01 -0.04 5 1 0.27 -0.04 0.02 -0.12 0.03 0.24 0.04 0.01 0.13 6 1 0.03 -0.39 0.02 -0.03 0.21 -0.13 0.01 0.00 0.21 7 1 -0.06 -0.04 0.01 -0.07 0.31 -0.12 0.20 0.23 -0.20 8 1 -0.12 -0.22 -0.21 0.05 -0.26 -0.30 -0.04 0.17 0.33 9 1 -0.35 0.03 0.02 -0.19 -0.00 -0.11 0.36 -0.01 -0.18 10 1 0.35 -0.03 0.02 -0.19 -0.00 0.11 0.36 -0.01 0.18 11 1 0.12 0.22 -0.21 0.05 -0.26 0.30 -0.04 0.17 -0.33 12 1 -0.27 0.04 0.02 -0.12 0.03 -0.24 0.04 0.01 -0.13 13 1 -0.03 0.39 0.02 -0.03 0.21 0.13 0.01 0.00 -0.21 14 1 0.06 0.04 0.01 -0.07 0.31 0.12 0.20 0.23 0.20 7 8 9 A A B Frequencies -- 792.1719 832.4404 959.8690 Red. masses -- 1.5734 1.5635 2.2823 Frc consts -- 0.5818 0.6384 1.2390 IR Inten -- 1.4751 0.1134 2.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.05 0.02 -0.07 -0.05 0.05 0.13 0.11 2 6 -0.01 0.09 -0.09 0.10 -0.07 0.04 -0.06 -0.10 -0.10 3 6 0.01 -0.09 -0.09 -0.10 0.07 0.04 -0.06 -0.10 0.10 4 6 -0.04 -0.08 0.05 -0.02 0.07 -0.05 0.05 0.13 -0.11 5 1 0.00 -0.08 0.25 0.25 0.18 -0.24 0.12 0.17 -0.38 6 1 -0.03 -0.09 0.29 -0.01 -0.21 0.26 0.06 0.01 -0.20 7 1 0.15 0.15 -0.11 0.21 0.04 -0.12 0.03 -0.08 -0.02 8 1 0.01 -0.02 0.28 -0.10 0.02 0.33 -0.06 -0.08 0.12 9 1 0.36 -0.13 -0.18 0.14 0.11 -0.06 -0.02 -0.36 0.21 10 1 -0.36 0.13 -0.18 -0.14 -0.11 -0.06 -0.02 -0.36 -0.21 11 1 -0.01 0.02 0.28 0.10 -0.02 0.33 -0.06 -0.08 -0.12 12 1 -0.00 0.08 0.25 -0.25 -0.18 -0.24 0.12 0.17 0.38 13 1 0.03 0.09 0.29 0.01 0.21 0.26 0.06 0.01 0.20 14 1 -0.15 -0.15 -0.11 -0.21 -0.04 -0.12 0.03 -0.08 0.02 10 11 12 B A A Frequencies -- 973.8085 992.7444 1080.7589 Red. masses -- 1.1508 1.4209 2.1094 Frc consts -- 0.6430 0.8251 1.4517 IR Inten -- 1.6080 0.3451 0.1597 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.00 -0.03 0.03 -0.09 -0.05 -0.07 -0.07 2 6 -0.04 -0.01 0.00 0.01 0.02 0.09 -0.01 0.18 0.07 3 6 -0.04 -0.01 -0.00 -0.01 -0.02 0.09 0.01 -0.18 0.07 4 6 0.06 -0.02 0.00 0.03 -0.03 -0.09 0.05 0.07 -0.07 5 1 -0.22 -0.13 0.15 -0.08 -0.10 0.33 0.05 0.07 -0.18 6 1 0.05 0.26 -0.29 0.03 0.20 0.02 0.05 0.04 -0.16 7 1 -0.17 0.00 0.08 0.09 0.33 -0.26 0.03 -0.03 -0.03 8 1 -0.04 0.42 -0.09 -0.01 -0.06 0.01 0.01 -0.36 0.21 9 1 0.09 -0.15 0.03 -0.09 0.34 -0.07 0.04 -0.41 0.18 10 1 0.09 -0.15 -0.03 0.09 -0.34 -0.07 -0.04 0.41 0.18 11 1 -0.04 0.42 0.09 0.01 0.06 0.01 -0.01 0.36 0.21 12 1 -0.22 -0.13 -0.15 0.08 0.10 0.33 -0.05 -0.07 -0.18 13 1 0.05 0.26 0.29 -0.03 -0.20 0.02 -0.05 -0.04 -0.16 14 1 -0.17 0.00 -0.08 -0.09 -0.33 -0.26 -0.03 0.03 -0.03 13 14 15 B A B Frequencies -- 1155.4641 1196.4296 1291.8335 Red. masses -- 1.8351 1.8467 1.2241 Frc consts -- 1.4435 1.5575 1.2036 IR Inten -- 1.9642 0.0751 0.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.09 -0.10 0.02 0.02 -0.07 -0.00 0.03 2 6 0.01 -0.04 0.15 0.16 -0.01 -0.02 0.05 -0.01 -0.02 3 6 0.01 -0.04 -0.15 -0.16 0.01 -0.02 0.05 -0.01 0.02 4 6 -0.03 0.07 0.09 0.10 -0.02 0.02 -0.07 -0.00 -0.03 5 1 0.06 0.12 -0.31 -0.20 -0.12 0.05 0.13 0.06 0.02 6 1 -0.02 -0.21 -0.05 0.08 0.23 -0.31 -0.06 -0.10 0.19 7 1 -0.07 -0.32 0.26 -0.21 -0.00 0.12 0.15 0.04 -0.12 8 1 0.01 0.19 0.01 -0.16 0.22 0.25 0.06 0.42 -0.35 9 1 0.20 -0.13 -0.16 0.20 -0.08 -0.09 -0.04 -0.23 0.16 10 1 0.20 -0.13 0.16 -0.20 0.08 -0.09 -0.04 -0.23 -0.16 11 1 0.01 0.19 -0.01 0.16 -0.22 0.25 0.06 0.42 0.35 12 1 0.06 0.12 0.31 0.20 0.12 0.05 0.13 0.06 -0.02 13 1 -0.02 -0.21 0.05 -0.08 -0.23 -0.31 -0.06 -0.10 -0.19 14 1 -0.07 -0.32 -0.26 0.21 0.00 0.12 0.15 0.04 0.12 16 17 18 A A B Frequencies -- 1315.5831 1377.0694 1378.9509 Red. masses -- 1.1718 1.4332 1.3005 Frc consts -- 1.1949 1.6013 1.4570 IR Inten -- 0.2559 0.7450 2.3701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 0.02 -0.04 -0.00 -0.01 0.00 -0.04 2 6 -0.02 0.05 -0.02 0.02 0.13 0.03 0.00 -0.08 -0.07 3 6 0.02 -0.05 -0.02 -0.02 -0.13 0.03 0.00 -0.08 0.07 4 6 0.02 0.04 0.04 -0.02 0.04 -0.00 -0.01 0.00 0.04 5 1 -0.03 0.03 -0.10 0.01 0.05 -0.05 0.09 0.07 -0.20 6 1 0.02 -0.06 -0.12 -0.02 -0.13 -0.01 -0.01 0.06 -0.18 7 1 -0.05 -0.14 0.14 0.08 -0.06 -0.00 0.10 0.09 -0.05 8 1 0.02 -0.26 0.11 -0.02 0.61 -0.22 -0.00 0.22 -0.11 9 1 0.05 0.49 -0.31 0.01 0.12 -0.10 -0.05 0.52 -0.22 10 1 -0.05 -0.49 -0.31 -0.01 -0.12 -0.10 -0.05 0.52 0.22 11 1 -0.02 0.26 0.11 0.02 -0.61 -0.22 -0.00 0.22 0.11 12 1 0.03 -0.03 -0.10 -0.01 -0.05 -0.05 0.09 0.07 0.20 13 1 -0.02 0.06 -0.12 0.02 0.13 -0.01 -0.01 0.06 0.18 14 1 0.05 0.14 0.14 -0.08 0.06 -0.00 0.10 0.09 0.05 19 20 21 B A B Frequencies -- 1414.3077 1415.8634 1487.1251 Red. masses -- 1.2847 1.2151 1.0597 Frc consts -- 1.5140 1.4352 1.3808 IR Inten -- 6.8273 3.6536 0.3497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.07 -0.04 -0.05 -0.07 0.02 -0.00 -0.01 2 6 -0.00 -0.04 -0.04 0.00 -0.00 -0.00 -0.02 0.01 -0.03 3 6 -0.00 -0.04 0.04 -0.00 0.00 -0.00 -0.02 0.01 0.03 4 6 0.03 0.06 -0.07 0.04 0.05 -0.07 0.02 -0.00 0.01 5 1 -0.18 -0.05 0.32 -0.23 -0.08 0.32 -0.16 -0.04 -0.21 6 1 0.03 -0.25 0.26 0.04 -0.25 0.33 0.01 -0.09 0.13 7 1 -0.15 -0.31 0.16 -0.21 -0.28 0.16 -0.16 0.21 -0.02 8 1 -0.00 0.08 -0.07 -0.01 -0.00 0.04 -0.01 -0.17 -0.38 9 1 0.00 0.22 -0.09 -0.03 -0.02 0.02 0.39 -0.04 -0.09 10 1 0.00 0.22 0.09 0.03 0.02 0.02 0.39 -0.04 0.09 11 1 -0.00 0.08 0.07 0.01 0.00 0.04 -0.01 -0.17 0.38 12 1 -0.18 -0.05 -0.32 0.23 0.08 0.32 -0.16 -0.04 0.21 13 1 0.03 -0.25 -0.26 -0.04 0.25 0.33 0.01 -0.09 -0.13 14 1 -0.15 -0.31 -0.16 0.21 0.28 0.16 -0.16 0.21 0.02 22 23 24 A B A Frequencies -- 1488.2216 1499.0296 1505.7447 Red. masses -- 1.0610 1.0389 1.0685 Frc consts -- 1.3846 1.3755 1.4274 IR Inten -- 0.0061 8.6889 6.6209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.02 2 6 0.03 0.01 0.03 -0.02 -0.00 -0.01 -0.02 0.03 -0.03 3 6 -0.03 -0.01 0.03 -0.02 -0.00 0.01 0.02 -0.03 -0.03 4 6 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 5 1 0.20 0.07 -0.03 0.40 0.12 0.11 0.33 0.10 0.07 6 1 -0.00 0.24 0.21 -0.02 0.41 0.12 -0.01 0.35 0.13 7 1 -0.22 -0.05 0.08 -0.13 -0.20 0.11 -0.14 -0.16 0.10 8 1 -0.01 -0.12 -0.36 -0.02 -0.08 -0.12 0.01 0.14 0.27 9 1 0.37 -0.01 -0.10 0.17 0.02 -0.07 -0.28 0.06 0.03 10 1 -0.37 0.01 -0.10 0.17 0.02 0.07 0.28 -0.06 0.03 11 1 0.01 0.12 -0.36 -0.02 -0.08 0.12 -0.01 -0.14 0.27 12 1 -0.20 -0.07 -0.03 0.40 0.12 -0.11 -0.33 -0.10 0.07 13 1 0.00 -0.24 0.21 -0.02 0.41 -0.12 0.01 -0.35 0.13 14 1 0.22 0.05 0.08 -0.13 -0.20 -0.11 0.14 0.16 0.10 25 26 27 B A A Frequencies -- 1507.3868 1510.3601 3000.8754 Red. masses -- 1.0622 1.0536 1.0683 Frc consts -- 1.4220 1.4160 5.6680 IR Inten -- 12.9873 0.7603 14.1813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 2 6 -0.02 0.02 -0.02 0.02 -0.02 0.01 0.05 -0.01 0.01 3 6 -0.02 0.02 0.02 -0.02 0.02 0.01 -0.05 0.01 0.01 4 6 -0.02 0.02 0.01 -0.03 0.02 -0.01 0.01 -0.00 0.00 5 1 0.01 0.00 0.25 0.16 0.04 0.37 -0.02 0.05 0.01 6 1 -0.02 -0.10 -0.35 -0.02 0.04 -0.27 -0.06 -0.00 0.00 7 1 0.39 -0.19 -0.05 0.34 -0.34 0.01 -0.00 -0.01 -0.02 8 1 -0.02 -0.15 -0.17 -0.02 -0.06 -0.06 0.67 0.01 0.01 9 1 0.22 -0.03 -0.04 0.10 -0.04 -0.01 -0.07 -0.09 -0.16 10 1 0.22 -0.03 0.04 -0.10 0.04 -0.01 0.07 0.09 -0.16 11 1 -0.02 -0.15 0.17 0.02 0.06 -0.06 -0.67 -0.01 0.01 12 1 0.01 0.00 -0.25 -0.16 -0.04 0.37 0.02 -0.05 0.01 13 1 -0.02 -0.10 0.35 0.02 -0.04 -0.27 0.06 0.00 0.00 14 1 0.39 -0.19 0.05 -0.34 0.34 0.01 0.00 0.01 -0.02 28 29 30 B B A Frequencies -- 3002.8959 3018.3089 3020.7627 Red. masses -- 1.0595 1.0376 1.0391 Frc consts -- 5.6292 5.5693 5.5864 IR Inten -- 28.9429 24.7686 34.2634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.02 -0.02 -0.02 0.02 0.02 0.02 2 6 -0.03 0.02 -0.04 0.00 0.00 -0.01 -0.00 -0.00 0.01 3 6 -0.03 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.01 -0.00 -0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 5 1 -0.01 0.02 0.00 -0.12 0.34 0.04 -0.13 0.34 0.03 6 1 -0.08 -0.00 -0.00 0.48 0.01 -0.00 0.51 0.01 -0.00 7 1 0.02 0.02 0.06 -0.12 -0.13 -0.30 -0.10 -0.12 -0.27 8 1 0.48 0.01 0.01 -0.01 -0.00 0.00 -0.02 0.00 0.00 9 1 -0.16 -0.22 -0.43 -0.03 -0.05 -0.10 -0.03 -0.05 -0.10 10 1 -0.16 -0.22 0.43 -0.03 -0.05 0.10 0.03 0.05 -0.10 11 1 0.48 0.01 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.00 12 1 -0.01 0.02 -0.00 -0.12 0.34 -0.04 0.13 -0.34 0.03 13 1 -0.08 -0.00 0.00 0.48 0.01 0.00 -0.51 -0.01 -0.00 14 1 0.02 0.02 -0.06 -0.12 -0.13 0.30 0.10 0.12 -0.27 31 32 33 A B A Frequencies -- 3033.0478 3034.9185 3075.8551 Red. masses -- 1.0902 1.1014 1.1003 Frc consts -- 5.9088 5.9772 6.1330 IR Inten -- 27.1181 32.5012 1.9870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.05 0.03 0.01 2 6 0.03 0.02 -0.05 -0.05 -0.02 0.03 -0.01 -0.00 0.00 3 6 -0.03 -0.02 -0.05 -0.05 -0.02 -0.03 0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.01 0.00 0.01 0.05 -0.03 0.01 5 1 -0.01 0.04 0.00 -0.02 0.08 0.01 -0.16 0.48 0.04 6 1 0.03 0.00 0.00 -0.09 0.00 0.00 -0.46 -0.02 0.01 7 1 -0.06 -0.07 -0.16 -0.07 -0.08 -0.19 -0.04 -0.07 -0.14 8 1 0.17 -0.00 -0.01 0.49 -0.00 -0.00 -0.09 -0.00 0.00 9 1 0.18 0.29 0.56 0.12 0.19 0.38 -0.01 -0.01 -0.03 10 1 -0.18 -0.29 0.56 0.12 0.19 -0.38 0.01 0.01 -0.03 11 1 -0.17 0.00 -0.01 0.49 -0.00 0.00 0.09 0.00 0.00 12 1 0.01 -0.04 0.00 -0.02 0.08 -0.01 0.16 -0.48 0.04 13 1 -0.03 -0.00 0.00 -0.09 0.00 -0.00 0.46 0.02 0.01 14 1 0.06 0.07 -0.16 -0.07 -0.08 0.19 0.04 0.07 -0.14 34 35 36 B B A Frequencies -- 3077.0891 3081.4481 3088.5628 Red. masses -- 1.1008 1.1018 1.1006 Frc consts -- 6.1407 6.1638 6.1855 IR Inten -- 90.9194 54.6911 42.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.01 -0.05 0.04 0.02 0.04 -0.04 2 6 -0.02 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 3 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 4 6 -0.06 0.02 -0.01 -0.01 -0.05 -0.04 -0.02 -0.04 -0.04 5 1 0.13 -0.39 -0.04 -0.15 0.40 0.03 -0.12 0.31 0.02 6 1 0.49 0.02 -0.01 0.09 -0.01 -0.01 0.15 -0.01 -0.01 7 1 0.06 0.09 0.19 0.17 0.19 0.46 0.19 0.21 0.52 8 1 0.17 -0.00 -0.00 0.06 0.00 -0.00 0.04 0.00 -0.00 9 1 0.02 0.04 0.08 0.04 0.06 0.11 0.04 0.06 0.11 10 1 0.02 0.04 -0.08 0.04 0.06 -0.11 -0.04 -0.06 0.11 11 1 0.17 -0.00 0.00 0.06 0.00 0.00 -0.04 -0.00 -0.00 12 1 0.13 -0.39 0.04 -0.15 0.40 -0.03 0.12 -0.31 0.02 13 1 0.49 0.02 0.01 0.09 -0.01 0.01 -0.15 0.01 -0.01 14 1 0.06 0.09 -0.19 0.17 0.19 -0.46 -0.19 -0.21 0.52 ------------------- - 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 134.882403 385.218365 449.491463 X 0.078452 0.000000 0.996918 Y 0.996918 -0.000000 -0.078452 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.64214 0.22484 0.19269 Rotational constants (GHZ): 13.38011 4.68498 4.01507 Zero-point vibrational energy 345098.7 (Joules/Mol) 82.48057 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.39 308.43 358.40 463.91 624.79 (Kelvin) 1083.90 1139.76 1197.70 1381.04 1401.09 1428.34 1554.97 1662.46 1721.40 1858.66 1892.83 1981.30 1984.00 2034.87 2037.11 2139.64 2141.22 2156.77 2166.43 2168.79 2173.07 4317.59 4320.50 4342.67 4346.20 4363.88 4366.57 4425.47 4427.24 4433.52 4443.75 Zero-point correction= 0.131441 (Hartree/Particle) Thermal correction to Energy= 0.137190 Thermal correction to Enthalpy= 0.138134 Thermal correction to Gibbs Free Energy= 0.104026 Sum of electronic and zero-point Energies= -158.376224 Sum of electronic and thermal Energies= -158.370475 Sum of electronic and thermal Enthalpies= -158.369531 Sum of electronic and thermal Free Energies= -158.403639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.088 19.631 71.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.283 Vibrational 84.311 13.670 10.405 Vibration 1 0.607 1.938 3.207 Vibration 2 0.644 1.819 2.006 Vibration 3 0.662 1.764 1.737 Vibration 4 0.707 1.631 1.298 Vibration 5 0.795 1.396 0.845 Q Log10(Q) Ln(Q) Total Bot 0.141691D-47 -47.848656 -110.175603 Total V=0 0.407400D+13 12.610021 29.035647 Vib (Bot) 0.297757D-59 -59.526138 -137.063998 Vib (Bot) 1 0.180214D+01 0.255788 0.588974 Vib (Bot) 2 0.924861D+00 -0.033923 -0.078112 Vib (Bot) 3 0.783835D+00 -0.105776 -0.243557 Vib (Bot) 4 0.582164D+00 -0.234955 -0.541004 Vib (Bot) 5 0.399904D+00 -0.398044 -0.916531 Vib (V=0) 0.856130D+01 0.932540 2.147252 Vib (V=0) 1 0.237021D+01 0.374788 0.862981 Vib (V=0) 2 0.155136D+01 0.190714 0.439135 Vib (V=0) 3 0.142973D+01 0.155254 0.357485 Vib (V=0) 4 0.126741D+01 0.102916 0.236974 Vib (V=0) 5 0.114025D+01 0.057001 0.131250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240474 16.671808 Rotational 0.273532D+05 4.437007 10.216587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006132 0.000006812 -0.000026128 2 6 -0.000020543 -0.000034209 0.000026708 3 6 0.000012864 0.000045392 -0.000008925 4 6 0.000007239 -0.000026285 -0.000004836 5 1 -0.000006112 0.000002211 -0.000007742 6 1 -0.000002174 -0.000000862 0.000008213 7 1 0.000001329 0.000005173 0.000013382 8 1 0.000006463 0.000011118 0.000011051 9 1 0.000002284 -0.000010857 -0.000017970 10 1 0.000011793 -0.000009643 -0.000014627 11 1 -0.000014790 0.000001008 0.000008231 12 1 0.000008138 -0.000005162 0.000003049 13 1 -0.000002526 0.000007707 0.000002671 14 1 -0.000010097 0.000007597 0.000006924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045392 RMS 0.000014123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018842 RMS 0.000007830 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 --- 0.00173 0.00217 0.00311 0.03310 0.03740 Eigenvalues --- 0.03881 0.03990 0.04493 0.04552 0.04585 Eigenvalues --- 0.04633 0.07052 0.07369 0.10103 0.11073 Eigenvalues --- 0.11957 0.12077 0.13361 0.14190 0.15549 Eigenvalues --- 0.15886 0.21248 0.21535 0.27330 0.28474 Eigenvalues --- 0.29884 0.31962 0.32022 0.32812 0.32856 Eigenvalues --- 0.32897 0.33037 0.33130 0.33599 0.34078 Eigenvalues --- 0.34200 Angle between quadratic step and forces= 74.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072859 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.28D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89270 0.00001 0.00000 0.00007 0.00007 2.89277 R2 2.06482 -0.00001 0.00000 -0.00002 -0.00002 2.06480 R3 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R4 2.06418 -0.00001 0.00000 -0.00004 -0.00004 2.06414 R5 2.90015 0.00002 0.00000 0.00006 0.00006 2.90021 R6 2.06926 -0.00002 0.00000 -0.00005 -0.00005 2.06921 R7 2.07176 0.00001 0.00000 0.00001 0.00001 2.07177 R8 2.89270 0.00001 0.00000 0.00007 0.00007 2.89277 R9 2.07176 0.00001 0.00000 0.00001 0.00001 2.07177 R10 2.06926 -0.00002 0.00000 -0.00005 -0.00005 2.06921 R11 2.06482 -0.00001 0.00000 -0.00002 -0.00002 2.06480 R12 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R13 2.06418 -0.00001 0.00000 -0.00004 -0.00004 2.06414 A1 1.93857 -0.00000 0.00000 -0.00001 -0.00001 1.93856 A2 1.93791 -0.00000 0.00000 -0.00008 -0.00008 1.93783 A3 1.95400 -0.00000 0.00000 0.00002 0.00002 1.95402 A4 1.87796 0.00000 0.00000 0.00002 0.00002 1.87798 A5 1.87376 -0.00000 0.00000 -0.00003 -0.00003 1.87373 A6 1.87824 0.00001 0.00000 0.00009 0.00009 1.87832 A7 1.99730 -0.00001 0.00000 -0.00008 -0.00008 1.99722 A8 1.90067 -0.00001 0.00000 -0.00018 -0.00018 1.90048 A9 1.90961 0.00001 0.00000 0.00017 0.00017 1.90978 A10 1.89636 0.00000 0.00000 -0.00003 -0.00003 1.89633 A11 1.90354 0.00001 0.00000 0.00014 0.00014 1.90368 A12 1.85069 -0.00000 0.00000 -0.00001 -0.00001 1.85068 A13 1.99730 -0.00001 0.00000 -0.00008 -0.00008 1.99722 A14 1.90354 0.00001 0.00000 0.00014 0.00014 1.90368 A15 1.89636 0.00000 0.00000 -0.00003 -0.00003 1.89633 A16 1.90961 0.00001 0.00000 0.00017 0.00017 1.90978 A17 1.90067 -0.00001 0.00000 -0.00018 -0.00018 1.90048 A18 1.85069 -0.00000 0.00000 -0.00001 -0.00001 1.85068 A19 1.93857 -0.00000 0.00000 -0.00001 -0.00001 1.93856 A20 1.93791 -0.00000 0.00000 -0.00008 -0.00008 1.93783 A21 1.95400 -0.00000 0.00000 0.00002 0.00002 1.95402 A22 1.87796 0.00000 0.00000 0.00002 0.00002 1.87798 A23 1.87376 -0.00000 0.00000 -0.00003 -0.00003 1.87373 A24 1.87824 0.00001 0.00000 0.00009 0.00009 1.87832 D1 -3.09477 0.00000 0.00000 -0.00058 -0.00058 -3.09535 D2 -0.96901 -0.00000 0.00000 -0.00081 -0.00081 -0.96983 D3 1.04655 -0.00001 0.00000 -0.00083 -0.00083 1.04572 D4 -1.00577 0.00000 0.00000 -0.00062 -0.00062 -1.00638 D5 1.11999 -0.00000 0.00000 -0.00085 -0.00085 1.11914 D6 3.13555 -0.00001 0.00000 -0.00087 -0.00087 3.13468 D7 1.09395 0.00001 0.00000 -0.00055 -0.00055 1.09340 D8 -3.06348 -0.00000 0.00000 -0.00078 -0.00078 -3.06426 D9 -1.04791 -0.00000 0.00000 -0.00080 -0.00080 -1.04872 D10 -1.14710 -0.00002 0.00000 -0.00104 -0.00104 -1.14814 D11 0.99805 -0.00001 0.00000 -0.00077 -0.00077 0.99728 D12 3.00797 -0.00000 0.00000 -0.00072 -0.00072 3.00725 D13 3.00797 -0.00000 0.00000 -0.00072 -0.00072 3.00725 D14 -1.13006 0.00001 0.00000 -0.00045 -0.00045 -1.13052 D15 0.87986 0.00001 0.00000 -0.00041 -0.00041 0.87945 D16 0.99805 -0.00001 0.00000 -0.00077 -0.00077 0.99728 D17 -3.13999 0.00000 0.00000 -0.00050 -0.00050 -3.14048 D18 -1.13006 0.00001 0.00000 -0.00045 -0.00045 -1.13052 D19 -3.09477 0.00000 0.00000 -0.00058 -0.00058 -3.09535 D20 -1.00577 0.00000 0.00000 -0.00062 -0.00062 -1.00638 D21 1.09395 0.00001 0.00000 -0.00055 -0.00055 1.09340 D22 1.04655 -0.00001 0.00000 -0.00083 -0.00083 1.04572 D23 3.13555 -0.00001 0.00000 -0.00087 -0.00087 3.13468 D24 -1.04791 -0.00000 0.00000 -0.00080 -0.00080 -1.04872 D25 -0.96901 -0.00000 0.00000 -0.00081 -0.00081 -0.96983 D26 1.11999 -0.00000 0.00000 -0.00085 -0.00085 1.11914 D27 -3.06348 -0.00000 0.00000 -0.00078 -0.00078 -3.06426 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-3.193285D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,10) 1.095 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0714 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0292 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9573 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6004 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3566 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.62 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4325 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.8895 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4221 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.6515 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0726 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.036 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4325 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0726 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6515 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4221 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.8895 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.036 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0714 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0292 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9573 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6004 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3566 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.62 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -177.3506 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -55.5669 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 59.9151 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.6615 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.1221 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 179.6042 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.6473 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -175.5691 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -60.087 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -65.7835 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 57.1401 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 172.3027 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 172.3027 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -64.7737 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 50.3889 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 57.1401 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -179.9364 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -64.7737 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.3506 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -57.6615 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.6473 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 59.9151 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 179.6042 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -60.087 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -55.5669 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 64.1221 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -175.5691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.407592D-01 0.103600D+00 0.345571D+00 x -0.139942D-01 -0.355696D-01 -0.118647D+00 y 0.203796D-01 0.517998D-01 0.172785D+00 z 0.324060D-01 0.823678D-01 0.274749D+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 0.508819D+02 0.753993D+01 0.838930D+01 aniso 0.774585D+01 0.114782D+01 0.127712D+01 xx 0.526993D+02 0.780923D+01 0.868894D+01 yx -0.260206D+01 -0.385585D+00 -0.429021D+00 yy 0.487063D+02 0.721753D+01 0.803059D+01 zx 0.297236D+01 0.440458D+00 0.490076D+00 zy -0.558091D+00 -0.827005D-01 -0.920167D-01 zz 0.512402D+02 0.759301D+01 0.844837D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06962375 0.06916278 0.02990129 6 0.98601648 -1.46699749 2.24204082 6 3.87307008 -1.74229212 2.24204082 6 4.92871031 -3.27845239 0.02990129 1 6.97775972 -3.48433999 0.17991628 1 4.11107610 -5.17699461 -0.01227485 1 4.53088519 -2.38645395 -1.78858580 1 4.73259670 0.14275224 2.24361244 1 4.45265645 -2.63630153 4.01592247 1 0.40643012 -0.57298807 4.01592247 1 0.12648986 -3.35204184 2.24361244 1 -2.11867316 0.27505039 0.17991628 1 0.74801047 1.96770501 -0.01227485 1 0.32820138 -0.82283565 -1.78858580 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.407592D-01 0.103600D+00 0.345571D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.407592D-01 0.103600D+00 0.345571D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.508819D+02 0.753993D+01 0.838930D+01 aniso 0.774585D+01 0.114782D+01 0.127712D+01 xx 0.538961D+02 0.798659D+01 0.888627D+01 yx -0.362381D+01 -0.536994D+00 -0.597486D+00 yy 0.491440D+02 0.728239D+01 0.810276D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.496056D+02 0.735080D+01 0.817887D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C4H10\ESSELMAN\03-Jul-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C4H10 gauche-butane\\0,1\C,-0.0363563334,0.0358902032,-0.0 183690737\C,0.0059237199,-0.0250671033,1.510584334\C,1.419427445,-0.00 43517268,2.1079622311\C,2.2655383712,-1.2359228595,1.7755005573\H,3.24 09675001,-1.1863109965,2.2653756707\H,1.7728610859,-2.1532048475,2.111 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When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 6 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 11:59:39 2026.