Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200298/Gau-28878.inp" -scrdir="/scratch/webmo-13362/200298/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28879. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; -------------- C8H14 1-octyne -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.232 -0.924 0. C 1.20709 -1.81277 -1.2574 C 2.43909 -2.73677 -1.2574 C 2.41418 -3.62554 -2.51481 C 3.64618 -4.54954 -2.51481 H 3.62855 -5.17861 -3.40479 H 4.55344 -3.94541 -2.51481 H 3.62855 -5.17861 -1.62483 H 1.50691 -4.22967 -2.51481 H 2.43181 -2.99648 -3.40479 H 3.34635 -2.13264 -1.2574 H 2.42146 -3.36584 -0.36742 H 0.29983 -2.4169 -1.2574 H 1.22472 -1.18371 -2.14739 H 2.13926 -0.31987 0. H 1.21437 -1.55306 0.88998 C 0.02491 0.88877 1.2574 C 0.04434 1.58201 2.23818 H 0.06197 2.21108 3.12816 H -0.90726 -0.60413 0. H 0.01763 0.62906 -0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,18) 1.54 estimate D2E/DX2 ! ! R3 R(1,21) 1.09 estimate D2E/DX2 ! ! R4 R(1,22) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,14) 1.09 estimate D2E/DX2 ! ! R10 R(3,15) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,12) 1.09 estimate D2E/DX2 ! ! R13 R(4,13) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.54 estimate D2E/DX2 ! ! R15 R(5,10) 1.09 estimate D2E/DX2 ! ! R16 R(5,11) 1.09 estimate D2E/DX2 ! ! R17 R(6,7) 1.09 estimate D2E/DX2 ! ! R18 R(6,8) 1.09 estimate D2E/DX2 ! ! R19 R(6,9) 1.09 estimate D2E/DX2 ! ! R20 R(18,19) 1.2012 estimate D2E/DX2 ! ! R21 R(19,20) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,21) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,22) 109.4712 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A18 A(14,3,15) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A33 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A34 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A35 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A36 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A37 L(1,18,19,16,-1) 180.0 estimate D2E/DX2 ! ! A38 L(18,19,20,16,-1) 180.0 estimate D2E/DX2 ! ! A39 L(1,18,19,16,-2) 180.0 estimate D2E/DX2 ! ! A40 L(18,19,20,16,-2) 180.0 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(21,1,2,16) 180.0 estimate D2E/DX2 ! ! D6 D(21,1,2,17) -60.0 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(22,1,2,16) 60.0 estimate D2E/DX2 ! ! D9 D(22,1,2,17) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(16,2,3,14) 180.0 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -60.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(17,2,3,14) 60.0 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(14,3,4,12) 180.0 estimate D2E/DX2 ! ! D24 D(14,3,4,13) -60.0 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(15,3,4,12) 60.0 estimate D2E/DX2 ! ! D27 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(12,4,5,10) 180.0 estimate D2E/DX2 ! ! D33 D(12,4,5,11) -60.0 estimate D2E/DX2 ! ! D34 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D35 D(13,4,5,10) 60.0 estimate D2E/DX2 ! ! D36 D(13,4,5,11) -180.0 estimate D2E/DX2 ! ! D37 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D38 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D40 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D41 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D42 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D43 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D44 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D45 D(11,5,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 132. 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 1.232000 -0.924000 0.000000 3 6 0 1.207089 -1.812770 -1.257405 4 6 0 2.439089 -2.736770 -1.257405 5 6 0 2.414178 -3.625541 -2.514809 6 6 0 3.646178 -4.549541 -2.514809 7 1 0 3.628546 -5.178606 -3.404791 8 1 0 4.553442 -3.945411 -2.514809 9 1 0 3.628546 -5.178606 -1.624828 10 1 0 1.506914 -4.229670 -2.514809 11 1 0 2.431810 -2.996476 -3.404791 12 1 0 3.346353 -2.132641 -1.257405 13 1 0 2.421457 -3.365835 -0.367423 14 1 0 0.299825 -2.416900 -1.257405 15 1 0 1.224721 -1.183706 -2.147386 16 1 0 2.139264 -0.319871 0.000000 17 1 0 1.214368 -1.553065 0.889981 18 6 0 0.024911 0.888770 1.257405 19 6 0 0.044342 1.582011 2.238180 20 1 0 0.061974 2.211076 3.128162 21 1 0 -0.907264 -0.604129 0.000000 22 1 0 0.017632 0.629065 -0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 C 6.349583 5.029619 3.875582 2.514809 1.540000 7 H 7.181706 5.952957 4.669429 3.462461 2.163046 8 H 6.528734 5.146374 4.162607 2.740870 2.163046 9 H 6.528734 5.146374 4.162607 2.740870 2.163046 10 H 5.146374 4.162607 2.740870 2.163046 1.090000 11 H 5.146374 4.162607 2.740870 2.163046 1.090000 12 H 4.162607 2.740870 2.163046 1.090000 2.163046 13 H 4.162607 2.740870 2.163046 1.090000 2.163046 14 H 2.740870 2.163046 1.090000 2.163046 2.740870 15 H 2.740870 2.163046 1.090000 2.163046 2.740870 16 H 2.163046 1.090000 2.163046 2.740870 4.162607 17 H 2.163046 1.090000 2.163046 2.740870 4.162607 18 C 1.540000 2.514809 3.875582 5.029619 6.349583 19 C 2.741200 3.563717 5.009555 6.050273 7.438120 20 H 3.831200 4.580727 6.061008 7.026027 8.452342 21 H 1.090000 2.163046 2.740870 4.162607 5.146374 22 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 2.514809 3.080996 3.059760 13 H 2.740870 3.737486 3.080996 2.514809 2.488748 14 H 4.162607 4.828941 4.691553 4.340783 2.514809 15 H 4.162607 4.828941 4.340783 4.691553 3.080996 16 H 5.146374 6.117015 5.029619 5.335291 4.691553 17 H 5.146374 6.117015 5.335291 5.029619 4.340783 18 C 7.544428 8.457854 7.622762 7.622762 6.528734 19 C 8.553366 9.507659 8.571773 8.571773 7.648900 20 H 9.507659 10.488436 9.482549 9.482549 8.684134 21 H 6.528734 7.286426 6.878062 6.643754 5.029619 22 H 6.528734 7.286426 6.643754 6.878062 5.335291 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 3.080996 3.059760 2.488748 0.000000 15 H 2.514809 2.488748 3.059760 1.779963 0.000000 16 H 4.340783 2.514809 3.080996 3.059760 2.488748 17 H 4.691553 3.080996 2.514809 2.488748 3.059760 18 C 6.528734 5.146374 5.146374 4.162607 4.162607 19 C 7.648900 6.076268 6.076268 5.317488 5.317488 20 H 8.684134 6.992011 6.992011 6.380276 6.380276 21 H 5.335291 4.691553 4.340783 2.514809 3.080995 22 H 5.029619 4.340783 4.691553 3.080996 2.514809 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 C 2.740870 2.740870 0.000000 19 C 3.607673 3.607673 1.201200 0.000000 20 H 4.528379 4.528379 2.291200 1.090000 0.000000 21 H 3.059760 2.488748 2.163046 3.270201 4.318588 22 H 2.488748 3.059760 2.163046 3.270201 4.318588 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C8H14 Framework group CS[SG(C8H2),X(H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623244 2.160708 0.000000 2 6 0 -0.265875 0.903303 0.000000 3 6 0 0.623244 -0.354101 0.000000 4 6 0 -0.265875 -1.611506 0.000000 5 6 0 0.623244 -2.868911 0.000000 6 6 0 -0.265875 -4.126316 0.000000 7 1 0 0.363436 -5.016297 0.000000 8 1 0 -0.895187 -4.126316 0.889981 9 1 0 -0.895187 -4.126316 -0.889981 10 1 0 1.252556 -2.868911 -0.889981 11 1 0 1.252556 -2.868911 0.889981 12 1 0 -0.895187 -1.611506 0.889981 13 1 0 -0.895187 -1.611506 -0.889981 14 1 0 1.252556 -0.354101 -0.889981 15 1 0 1.252556 -0.354101 0.889981 16 1 0 -0.895187 0.903303 0.889981 17 1 0 -0.895187 0.903303 -0.889981 18 6 0 -0.265875 3.418113 0.000000 19 6 0 -0.959389 4.398888 0.000000 20 1 0 -1.588700 5.288870 0.000000 21 1 0 1.252556 2.160708 -0.889981 22 1 0 1.252556 2.160708 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9047626 0.5569845 0.5380872 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.0793230126 Hartrees. NAtoms= 22 NActive= 22 NUniq= 16 SFac= 1.89D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 6.43D-04 NBF= 104 44 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 104 44 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.214201865 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20950 -10.18288 -10.17939 -10.17835 -10.17611 Alpha occ. eigenvalues -- -10.17577 -10.16971 -10.16896 -0.81273 -0.78018 Alpha occ. eigenvalues -- -0.73616 -0.69963 -0.64099 -0.58682 -0.57883 Alpha occ. eigenvalues -- -0.51445 -0.48995 -0.45860 -0.44728 -0.42735 Alpha occ. eigenvalues -- -0.41367 -0.38784 -0.38418 -0.36773 -0.34807 Alpha occ. eigenvalues -- -0.33975 -0.33270 -0.33046 -0.30324 -0.25916 Alpha occ. eigenvalues -- -0.25545 Alpha virt. eigenvalues -- 0.06598 0.07032 0.08682 0.10475 0.11760 Alpha virt. eigenvalues -- 0.12419 0.12867 0.13750 0.15964 0.17034 Alpha virt. eigenvalues -- 0.18179 0.18714 0.19322 0.20169 0.20668 Alpha virt. eigenvalues -- 0.20935 0.22010 0.22863 0.23401 0.26093 Alpha virt. eigenvalues -- 0.28968 0.30480 0.44212 0.47648 0.49827 Alpha virt. eigenvalues -- 0.51308 0.53596 0.54918 0.55530 0.56631 Alpha virt. eigenvalues -- 0.57064 0.60317 0.60449 0.63046 0.67084 Alpha virt. eigenvalues -- 0.67116 0.69262 0.70704 0.74556 0.74933 Alpha virt. eigenvalues -- 0.76680 0.77212 0.82263 0.82879 0.83262 Alpha virt. eigenvalues -- 0.85405 0.85485 0.88803 0.89679 0.90266 Alpha virt. eigenvalues -- 0.93486 0.94373 0.94467 0.95493 0.95930 Alpha virt. eigenvalues -- 0.96869 0.98905 0.98923 0.99244 1.02516 Alpha virt. eigenvalues -- 1.15578 1.19478 1.23155 1.35238 1.38626 Alpha virt. eigenvalues -- 1.39817 1.43734 1.47829 1.48970 1.53604 Alpha virt. eigenvalues -- 1.56160 1.56642 1.59626 1.66350 1.69206 Alpha virt. eigenvalues -- 1.73853 1.79507 1.85729 1.88637 1.88744 Alpha virt. eigenvalues -- 1.92256 1.94724 1.94814 1.95774 1.97308 Alpha virt. eigenvalues -- 2.00641 2.02024 2.03270 2.06479 2.07882 Alpha virt. eigenvalues -- 2.08798 2.19976 2.24020 2.24707 2.29221 Alpha virt. eigenvalues -- 2.31643 2.33978 2.41203 2.42500 2.42608 Alpha virt. eigenvalues -- 2.52191 2.54775 2.60725 2.63287 2.67776 Alpha virt. eigenvalues -- 2.70253 2.77177 2.87996 3.34381 4.09600 Alpha virt. eigenvalues -- 4.15483 4.21930 4.27446 4.34516 4.42183 Alpha virt. eigenvalues -- 4.54402 4.68447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201041 0.352818 -0.045842 0.003876 -0.000143 0.000001 2 C 0.352818 5.030804 0.352903 -0.040604 0.004012 -0.000152 3 C -0.045842 0.352903 5.022565 0.379817 -0.043499 0.004430 4 C 0.003876 -0.040604 0.379817 4.984884 0.384497 -0.049532 5 C -0.000143 0.004012 -0.043499 0.384497 4.967326 0.368815 6 C 0.000001 -0.000152 0.004430 -0.049532 0.368815 5.068489 7 H 0.000000 0.000002 -0.000178 0.004773 -0.030262 0.370640 8 H 0.000000 0.000001 0.000065 -0.005355 -0.035682 0.379751 9 H 0.000000 0.000001 0.000065 -0.005355 -0.035682 0.379751 10 H 0.000002 0.000052 -0.004018 -0.039130 0.379072 -0.038304 11 H 0.000002 0.000052 -0.004018 -0.039130 0.379072 -0.038304 12 H 0.000048 -0.003684 -0.038487 0.376187 -0.039174 -0.003302 13 H 0.000048 -0.003684 -0.038487 0.376187 -0.039174 -0.003302 14 H -0.003502 -0.038581 0.374170 -0.037596 -0.003851 0.000045 15 H -0.003502 -0.038581 0.374170 -0.037596 -0.003851 0.000045 16 H -0.037943 0.377826 -0.037143 -0.003829 0.000050 0.000001 17 H -0.037943 0.377826 -0.037143 -0.003829 0.000050 0.000001 18 C 0.351430 -0.039425 0.003925 -0.000159 0.000001 0.000000 19 C -0.137456 -0.000906 -0.000057 -0.000004 0.000000 0.000000 20 H 0.002196 -0.000015 0.000001 0.000000 0.000000 0.000000 21 H 0.360851 -0.036238 -0.004026 -0.000025 0.000002 0.000000 22 H 0.360851 -0.036238 -0.004026 -0.000025 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000002 0.000002 0.000048 2 C 0.000002 0.000001 0.000001 0.000052 0.000052 -0.003684 3 C -0.000178 0.000065 0.000065 -0.004018 -0.004018 -0.038487 4 C 0.004773 -0.005355 -0.005355 -0.039130 -0.039130 0.376187 5 C -0.030262 -0.035682 -0.035682 0.379072 0.379072 -0.039174 6 C 0.370640 0.379751 0.379751 -0.038304 -0.038304 -0.003302 7 H 0.579565 -0.029670 -0.029670 -0.002596 -0.002596 -0.000013 8 H -0.029670 0.574602 -0.031166 0.005333 -0.004510 0.005256 9 H -0.029670 -0.031166 0.574602 -0.004510 0.005333 -0.000409 10 H -0.002596 0.005333 -0.004510 0.604046 -0.036837 0.005721 11 H -0.002596 -0.004510 0.005333 -0.036837 0.604046 -0.005222 12 H -0.000013 0.005256 -0.000409 0.005721 -0.005222 0.603827 13 H -0.000013 -0.000409 0.005256 -0.005222 0.005721 -0.037144 14 H 0.000002 0.000006 0.000005 0.004955 -0.000396 0.005657 15 H 0.000002 0.000005 0.000006 -0.000396 0.004955 -0.005122 16 H 0.000000 -0.000003 0.000001 0.000003 0.000008 0.004756 17 H 0.000000 0.000001 -0.000003 0.000008 0.000003 -0.000384 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000003 0.000001 0.000004 22 H 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000007 13 14 15 16 17 18 1 C 0.000048 -0.003502 -0.003502 -0.037943 -0.037943 0.351430 2 C -0.003684 -0.038581 -0.038581 0.377826 0.377826 -0.039425 3 C -0.038487 0.374170 0.374170 -0.037143 -0.037143 0.003925 4 C 0.376187 -0.037596 -0.037596 -0.003829 -0.003829 -0.000159 5 C -0.039174 -0.003851 -0.003851 0.000050 0.000050 0.000001 6 C -0.003302 0.000045 0.000045 0.000001 0.000001 0.000000 7 H -0.000013 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000409 0.000006 0.000005 -0.000003 0.000001 0.000000 9 H 0.005256 0.000005 0.000006 0.000001 -0.000003 0.000000 10 H -0.005222 0.004955 -0.000396 0.000003 0.000008 0.000000 11 H 0.005721 -0.000396 0.004955 0.000008 0.000003 0.000000 12 H -0.037144 0.005657 -0.005122 0.004756 -0.000384 0.000002 13 H 0.603827 -0.005122 0.005657 -0.000384 0.004756 0.000002 14 H -0.005122 0.605105 -0.037344 0.005552 -0.005034 0.000148 15 H 0.005657 -0.037344 0.605105 -0.005034 0.005552 0.000148 16 H -0.000384 0.005552 -0.005034 0.583508 -0.034509 -0.000838 17 H 0.004756 -0.005034 0.005552 -0.034509 0.583508 -0.000838 18 C 0.000002 0.000148 0.000148 -0.000838 -0.000838 4.598154 19 C 0.000000 0.000008 0.000008 0.000638 0.000638 0.824314 20 H 0.000000 0.000000 0.000000 -0.000007 -0.000007 0.011816 21 H 0.000007 0.005172 -0.000436 0.005475 -0.005291 -0.025499 22 H 0.000004 -0.000436 0.005172 -0.005291 0.005475 -0.025499 19 20 21 22 1 C -0.137456 0.002196 0.360851 0.360851 2 C -0.000906 -0.000015 -0.036238 -0.036238 3 C -0.000057 0.000001 -0.004026 -0.004026 4 C -0.000004 0.000000 -0.000025 -0.000025 5 C 0.000000 0.000000 0.000002 0.000002 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000003 0.000001 11 H 0.000000 0.000000 0.000001 -0.000003 12 H 0.000000 0.000000 0.000004 0.000007 13 H 0.000000 0.000000 0.000007 0.000004 14 H 0.000008 0.000000 0.005172 -0.000436 15 H 0.000008 0.000000 -0.000436 0.005172 16 H 0.000638 -0.000007 0.005475 -0.005291 17 H 0.000638 -0.000007 -0.005291 0.005475 18 C 0.824314 0.011816 -0.025499 -0.025499 19 C 5.485972 0.338538 0.000913 0.000913 20 H 0.338538 0.458175 -0.000018 -0.000018 21 H 0.000913 -0.000018 0.567620 -0.035613 22 H 0.000913 -0.000018 -0.035613 0.567620 Mulliken charges: 1 1 C -0.366834 2 C -0.258188 3 C -0.255187 4 C -0.248053 5 C -0.251580 6 C -0.439072 7 H 0.140014 8 H 0.141776 9 H 0.141776 10 H 0.131824 11 H 0.131824 12 H 0.131477 13 H 0.131477 14 H 0.131036 15 H 0.131036 16 H 0.147162 17 H 0.147162 18 C 0.302318 19 C -0.513519 20 H 0.189338 21 H 0.167106 22 H 0.167106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032622 2 C 0.036135 3 C 0.006886 4 C 0.014902 5 C 0.012068 6 C -0.015506 18 C 0.302318 19 C -0.324181 Electronic spatial extent (au): = 2071.6366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3310 Y= -0.8339 Z= 0.0000 Tot= 0.8972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8071 YY= -54.2288 ZZ= -50.9417 XY= -1.7373 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1855 YY= -2.2363 ZZ= 1.0508 XY= -1.7373 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0120 YYY= 14.8037 ZZZ= 0.0000 XYY= -15.7005 XXY= 5.4761 XXZ= 0.0000 XZZ= 1.5379 YZZ= -5.9338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -204.3351 YYYY= -2469.2221 ZZZZ= -93.6549 XXXY= 69.9089 XXXZ= 0.0000 YYYX= -69.9641 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -426.6399 XXZZ= -46.7123 YYZZ= -461.8159 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.2643 N-N= 3.370793230126D+02 E-N=-1.397707310331D+03 KE= 3.100739914192D+02 Symmetry A' KE= 2.959603910414D+02 Symmetry A" KE= 1.411360037784D+01 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.013487196 0.021249380 0.043460309 2 6 -0.015492052 -0.000438289 -0.016707124 3 6 0.019488480 0.000781658 0.021336120 4 6 -0.021386552 0.000265504 -0.021857664 5 6 0.020328299 -0.003917447 0.015697615 6 6 -0.013017074 0.004939323 -0.006683614 7 1 0.004631530 -0.004679750 -0.001671225 8 1 0.005108753 -0.001122893 0.000054502 9 1 0.003186829 -0.003685458 0.001903874 10 1 -0.005086938 -0.000710073 -0.002843682 11 1 -0.003306359 0.001664032 -0.004557044 12 1 0.004966311 0.001261776 0.002822407 13 1 0.002842590 -0.001569852 0.004865958 14 1 -0.004979407 -0.001515502 -0.003013600 15 1 -0.002765278 0.001436669 -0.005144146 16 1 0.003540418 0.001165270 0.003207983 17 1 0.002456515 -0.000279934 0.004250969 18 6 -0.007277234 -0.025967199 -0.043543929 19 6 0.000925479 0.018113649 0.026060794 20 1 0.000045327 -0.010315711 -0.014246764 21 1 -0.004640288 0.000606593 -0.000933889 22 1 -0.003056543 0.002718254 -0.002457849 ------------------------------------------------------------------- Cartesian Forces: Max 0.043543929 RMS 0.012352940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036494553 RMS 0.005672583 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.03840 0.03840 0.03840 Eigenvalues --- 0.03840 0.04718 0.04718 0.04896 0.04896 Eigenvalues --- 0.04896 0.04896 0.05720 0.05720 0.05720 Eigenvalues --- 0.05976 0.07655 0.07655 0.07655 0.07655 Eigenvalues --- 0.11701 0.11701 0.11701 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21948 0.21948 0.21948 0.22461 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 1.04222 RFO step: Lambda=-1.40113076D-02 EMin= 2.34830111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05708162 RMS(Int)= 0.00072847 Iteration 2 RMS(Cart)= 0.00172960 RMS(Int)= 0.00024630 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00024629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024629 ClnCor: largest displacement from symmetrization is 3.07D-02 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00425 0.00000 0.01422 0.01422 2.92440 R2 2.91018 -0.03649 0.00000 -0.12197 -0.12198 2.78820 R3 2.05980 0.00353 0.00000 0.00974 0.01426 2.07406 R4 2.05980 0.00353 0.00000 0.00974 0.01426 2.07406 R5 2.91018 0.00305 0.00000 0.01020 0.01020 2.92037 R6 2.05980 0.00359 0.00000 0.00992 0.00522 2.06502 R7 2.05980 0.00359 0.00000 0.00992 0.00522 2.06502 R8 2.91018 0.00315 0.00000 0.01051 0.01051 2.92069 R9 2.05980 0.00498 0.00000 0.01376 0.01491 2.07471 R10 2.05980 0.00498 0.00000 0.01376 0.01491 2.07471 R11 2.91018 0.00259 0.00000 0.00867 0.00867 2.91884 R12 2.05980 0.00483 0.00000 0.01335 0.01207 2.07187 R13 2.05980 0.00483 0.00000 0.01335 0.01207 2.07187 R14 2.91018 0.00266 0.00000 0.00888 0.00888 2.91906 R15 2.05980 0.00463 0.00000 0.01278 0.01052 2.07032 R16 2.05980 0.00463 0.00000 0.01278 0.01052 2.07032 R17 2.05980 0.00399 0.00000 0.01102 0.01102 2.07082 R18 2.05980 0.00363 0.00000 0.01002 0.01213 2.07193 R19 2.05980 0.00363 0.00000 0.01002 0.01213 2.07193 R20 2.26994 0.01416 0.00000 0.01341 0.01339 2.28332 R21 2.05980 -0.01758 0.00000 -0.04856 -0.04879 2.01101 A1 1.91063 0.01116 0.00000 0.04945 0.04890 1.95953 A2 1.91063 0.00176 0.00000 0.01108 0.01009 1.92072 A3 1.91063 0.00176 0.00000 0.01108 0.01009 1.92072 A4 1.91063 -0.00554 0.00000 -0.02093 -0.02090 1.88974 A5 1.91063 -0.00554 0.00000 -0.02093 -0.02090 1.88974 A6 1.91063 -0.00361 0.00000 -0.02974 -0.02930 1.88133 A7 1.91063 0.01016 0.00000 0.05327 0.05290 1.96353 A8 1.91063 -0.00291 0.00000 -0.00988 -0.00953 1.90110 A9 1.91063 -0.00291 0.00000 -0.00988 -0.00953 1.90110 A10 1.91063 -0.00208 0.00000 -0.00068 0.00126 1.91189 A11 1.91063 -0.00208 0.00000 -0.00068 0.00126 1.91189 A12 1.91063 -0.00019 0.00000 -0.03215 -0.03860 1.87204 A13 1.91063 0.01296 0.00000 0.06647 0.06600 1.97663 A14 1.91063 -0.00318 0.00000 -0.00674 -0.00603 1.90461 A15 1.91063 -0.00318 0.00000 -0.00674 -0.00603 1.90461 A16 1.91063 -0.00341 0.00000 -0.00933 -0.00996 1.90068 A17 1.91063 -0.00341 0.00000 -0.00933 -0.00996 1.90068 A18 1.91063 0.00021 0.00000 -0.03434 -0.03671 1.87392 A19 1.91063 0.01410 0.00000 0.07163 0.07113 1.98176 A20 1.91063 -0.00359 0.00000 -0.00891 -0.00911 1.90153 A21 1.91063 -0.00359 0.00000 -0.00891 -0.00911 1.90153 A22 1.91063 -0.00366 0.00000 -0.00969 -0.00869 1.90195 A23 1.91063 -0.00366 0.00000 -0.00969 -0.00869 1.90195 A24 1.91063 0.00042 0.00000 -0.03442 -0.03858 1.87205 A25 1.91063 0.01204 0.00000 0.06258 0.06210 1.97274 A26 1.91063 -0.00328 0.00000 -0.00988 -0.00878 1.90186 A27 1.91063 -0.00328 0.00000 -0.00988 -0.00878 1.90186 A28 1.91063 -0.00271 0.00000 -0.00360 -0.00345 1.90718 A29 1.91063 -0.00271 0.00000 -0.00360 -0.00345 1.90718 A30 1.91063 -0.00006 0.00000 -0.03562 -0.04038 1.87025 A31 1.91063 0.00655 0.00000 0.03916 0.03869 1.94933 A32 1.91063 0.00343 0.00000 0.01898 0.01836 1.92900 A33 1.91063 0.00343 0.00000 0.01898 0.01836 1.92900 A34 1.91063 -0.00477 0.00000 -0.02590 -0.02539 1.88524 A35 1.91063 -0.00477 0.00000 -0.02590 -0.02539 1.88524 A36 1.91063 -0.00388 0.00000 -0.02530 -0.02668 1.88395 A37 3.14159 -0.00252 0.00000 -0.04124 -0.03886 3.10273 A38 3.14159 -0.00073 0.00000 -0.04436 -0.04034 3.10125 A39 3.14159 0.00090 0.00000 0.01470 0.02143 3.16302 A40 3.14159 0.00020 0.00000 0.01201 0.02671 3.16831 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00190 0.00000 0.02574 0.02890 -1.01830 D3 1.04720 -0.00190 0.00000 -0.02574 -0.02890 1.01830 D4 1.04720 -0.00113 0.00000 -0.01143 -0.01179 1.03541 D5 3.14159 0.00077 0.00000 0.01431 0.01711 -3.12448 D6 -1.04720 -0.00303 0.00000 -0.03717 -0.04068 -1.08788 D7 -1.04720 0.00113 0.00000 0.01143 0.01179 -1.03541 D8 1.04720 0.00303 0.00000 0.03717 0.04068 1.08788 D9 -3.14159 -0.00077 0.00000 -0.01431 -0.01711 3.12448 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00182 0.00000 0.02515 0.02580 -1.02140 D12 1.04720 -0.00182 0.00000 -0.02515 -0.02580 1.02140 D13 1.04720 -0.00139 0.00000 -0.02010 -0.02275 1.02445 D14 3.14159 0.00043 0.00000 0.00505 0.00305 -3.13854 D15 -1.04720 -0.00321 0.00000 -0.04526 -0.04855 -1.09575 D16 -1.04720 0.00139 0.00000 0.02010 0.02275 -1.02445 D17 1.04720 0.00321 0.00000 0.04526 0.04855 1.09575 D18 3.14159 -0.00043 0.00000 -0.00505 -0.00305 3.13854 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00194 0.00000 0.02653 0.02865 -1.01855 D21 1.04720 -0.00194 0.00000 -0.02653 -0.02865 1.01855 D22 1.04720 -0.00196 0.00000 -0.02674 -0.02801 1.01919 D23 3.14159 -0.00002 0.00000 -0.00020 0.00064 -3.14095 D24 -1.04720 -0.00391 0.00000 -0.05327 -0.05666 -1.10386 D25 -1.04720 0.00196 0.00000 0.02674 0.02801 -1.01919 D26 1.04720 0.00391 0.00000 0.05327 0.05666 1.10386 D27 3.14159 0.00002 0.00000 0.00020 -0.00064 3.14095 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00204 0.00000 0.02786 0.02954 -1.01765 D30 1.04720 -0.00204 0.00000 -0.02786 -0.02954 1.01765 D31 1.04720 -0.00199 0.00000 -0.02701 -0.02842 1.01878 D32 3.14159 0.00006 0.00000 0.00085 0.00112 -3.14047 D33 -1.04720 -0.00403 0.00000 -0.05488 -0.05796 -1.10516 D34 -1.04720 0.00199 0.00000 0.02701 0.02842 -1.01878 D35 1.04720 0.00403 0.00000 0.05488 0.05796 1.10516 D36 -3.14159 -0.00006 0.00000 -0.00085 -0.00112 3.14047 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04720 0.00028 0.00000 0.00388 0.00497 -1.04223 D39 1.04720 -0.00028 0.00000 -0.00388 -0.00497 1.04223 D40 1.04720 -0.00170 0.00000 -0.02402 -0.02654 1.02066 D41 -3.14159 -0.00142 0.00000 -0.02014 -0.02157 3.12002 D42 -1.04720 -0.00197 0.00000 -0.02789 -0.03151 -1.07871 D43 -1.04720 0.00170 0.00000 0.02402 0.02654 -1.02066 D44 1.04720 0.00197 0.00000 0.02789 0.03151 1.07871 D45 3.14159 0.00142 0.00000 0.02014 0.02157 -3.12002 Item Value Threshold Converged? Maximum Force 0.036495 0.000450 NO RMS Force 0.005673 0.000300 NO Maximum Displacement 0.153596 0.001800 NO RMS Displacement 0.055694 0.001200 NO Predicted change in Energy=-7.640702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025707 0.056020 0.050908 2 6 0 1.201058 -0.886789 0.019405 3 6 0 1.214867 -1.797923 -1.228749 4 6 0 2.433520 -2.747265 -1.277734 5 6 0 2.454090 -3.661200 -2.522742 6 6 0 3.676598 -4.604706 -2.559635 7 1 0 3.669274 -5.242361 -3.450807 8 1 0 4.608269 -4.026691 -2.563885 9 1 0 3.686788 -5.255333 -1.677189 10 1 0 1.535746 -4.258330 -2.541372 11 1 0 2.451905 -3.036785 -3.422946 12 1 0 3.351991 -2.148812 -1.259627 13 1 0 2.434539 -3.372081 -0.376809 14 1 0 0.295652 -2.398009 -1.246251 15 1 0 1.214995 -1.172218 -2.130890 16 1 0 2.112130 -0.283818 0.041926 17 1 0 1.197714 -1.503039 0.921823 18 6 0 -0.033845 0.923459 1.244409 19 6 0 0.003311 1.611771 2.236777 20 1 0 0.075749 2.196835 3.122744 21 1 0 -0.952411 -0.532038 0.046541 22 1 0 -0.030858 0.696699 -0.840223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547524 0.000000 3 C 2.571702 1.545395 0.000000 4 C 3.958723 2.581260 1.545562 0.000000 5 C 5.156625 3.966101 2.584935 1.544586 0.000000 6 C 6.499567 5.157777 3.963510 2.576549 1.544698 7 H 7.347634 6.091426 4.777636 3.531974 2.199556 8 H 6.706669 5.304853 4.273778 2.832076 2.185352 9 H 6.706669 5.304853 4.273778 2.832076 2.185352 10 H 5.269882 4.246985 2.807052 2.164739 1.095567 11 H 5.269882 4.246985 2.807052 2.164739 1.095567 12 H 4.241182 2.802702 2.165958 1.096386 2.165410 13 H 4.241182 2.802702 2.165958 1.096386 2.165410 14 H 2.794306 2.169201 1.097891 2.166437 2.807835 15 H 2.794306 2.169201 1.097891 2.166437 2.807835 16 H 2.164698 1.092764 2.170763 2.813070 4.254546 17 H 2.164698 1.092764 2.170763 2.813070 4.254546 18 C 1.475453 2.510501 3.883518 5.091493 6.434309 19 C 2.683137 3.548821 5.010364 6.104006 7.514223 20 H 3.745606 4.517274 6.015910 7.026195 8.476119 21 H 1.097548 2.182661 2.815302 4.257400 5.291230 22 H 1.097548 2.182661 2.815302 4.257400 5.291230 6 7 8 9 10 6 C 0.000000 7 H 1.095830 0.000000 8 H 1.096417 1.773752 0.000000 9 H 1.096417 1.773752 1.773392 0.000000 10 H 2.168769 2.519391 3.081325 2.523451 0.000000 11 H 2.168769 2.519391 2.523451 3.081325 1.763148 12 H 2.797643 3.804206 2.608784 3.152288 3.064584 13 H 2.797643 3.804206 3.152288 2.608784 2.505713 14 H 4.245620 4.932721 4.794521 4.455313 2.583789 15 H 4.245620 4.932721 4.455313 4.794521 3.129771 16 H 5.280697 6.261871 5.199044 5.490980 4.775185 17 H 5.280697 6.261871 5.490980 5.199044 4.438424 18 C 7.668034 8.589265 7.781794 7.781794 6.606564 19 C 8.668517 9.631563 8.720335 8.720335 7.722509 20 H 9.566427 10.557776 9.571508 9.571508 8.711082 21 H 6.693766 7.468504 7.067396 6.841266 5.174309 22 H 6.693766 7.468504 6.841266 7.067396 5.468132 11 12 13 14 15 11 H 0.000000 12 H 2.505713 0.000000 13 H 3.064584 1.765637 0.000000 14 H 3.129771 3.066510 2.505910 0.000000 15 H 2.583789 2.505910 3.066510 1.769277 0.000000 16 H 4.438424 2.590270 3.133154 3.070634 2.513013 17 H 4.775185 3.133154 2.590270 2.513013 3.070634 18 C 6.606564 5.212766 5.212766 4.164625 4.164625 19 C 7.722509 6.130292 6.130292 5.319331 5.319331 20 H 8.711082 6.987388 6.987388 6.344215 6.344215 21 H 5.468132 4.779948 4.440326 2.590525 3.138261 22 H 5.174309 4.440326 4.779948 3.138261 2.590525 16 17 18 19 20 16 H 0.000000 17 H 1.759794 0.000000 18 C 2.740199 2.740199 0.000000 19 C 3.585770 3.585770 1.208283 0.000000 20 H 4.448812 4.448812 2.271925 1.064183 0.000000 21 H 3.074580 2.516346 2.096931 3.210366 4.238736 22 H 2.516346 3.074580 2.096931 3.210366 4.238736 21 22 21 H 0.000000 22 H 1.773529 0.000000 Stoichiometry C8H14 Framework group CS[SG(C8H2),X(H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.234788 0.588199 0.000000 2 6 0 0.691155 0.697880 0.000000 3 6 0 0.000000 -0.684347 0.000000 4 6 0 -1.542978 -0.595006 0.000000 5 6 0 -2.240848 -1.972947 0.000000 6 6 0 -3.782095 -1.869745 0.000000 7 1 0 -4.254190 -2.858669 0.000000 8 1 0 -4.131033 -1.327396 0.886696 9 1 0 -4.131033 -1.327396 -0.886696 10 1 0 -1.916155 -2.536568 -0.881574 11 1 0 -1.916155 -2.536568 0.881574 12 1 0 -1.866972 -0.031337 0.882818 13 1 0 -1.866972 -0.031337 -0.882818 14 1 0 0.323578 -1.248331 -0.884638 15 1 0 0.323578 -1.248331 0.884638 16 1 0 0.376074 1.264129 0.879897 17 1 0 0.376074 1.264129 -0.879897 18 6 0 2.889374 1.910499 0.000000 19 6 0 3.378988 3.015138 0.000000 20 1 0 3.767244 4.005967 0.000000 21 1 0 2.572829 0.036848 -0.886765 22 1 0 2.572829 0.036848 0.886765 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2340822 0.5402074 0.5231563 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 334.7303036847 Hartrees. NAtoms= 22 NActive= 22 NUniq= 16 SFac= 1.89D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 6.13D-04 NBF= 104 44 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 104 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.864686 0.000000 0.000000 0.502313 Ang= 60.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221359753 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0104 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.002118134 0.005250638 0.009476727 2 6 -0.004135047 -0.003176823 -0.008699202 3 6 0.005410949 -0.000490893 0.004943022 4 6 -0.005796874 0.000538589 -0.005277998 5 6 0.005813968 -0.000434847 0.005439511 6 6 -0.005288687 0.005022002 0.001462526 7 1 -0.000332239 0.000296813 0.000066004 8 1 0.000684430 -0.000746275 0.000049079 9 1 0.000877658 -0.000488637 -0.000136855 10 1 -0.001942161 -0.000553750 -0.001256202 11 1 -0.001147436 0.000505884 -0.002020927 12 1 0.002095517 0.000296953 0.001379602 13 1 0.001466994 -0.000541078 0.001984399 14 1 -0.001390944 0.000363575 -0.001362347 15 1 -0.001609505 0.000072161 -0.001152037 16 1 0.002267423 0.001397436 0.001108071 17 1 0.000612631 -0.000808953 0.002700395 18 6 0.001847251 -0.003498680 -0.002928193 19 6 0.000945999 -0.001919238 -0.001676263 20 1 -0.001201947 0.001575333 0.000933745 21 1 -0.000156859 -0.000675175 -0.002989183 22 1 -0.001139255 -0.001985035 -0.002043873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476727 RMS 0.002926928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005735756 RMS 0.001562651 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.16D-03 DEPred=-7.64D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1321D-01 Trust test= 9.37D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00239 0.03378 0.03408 0.03419 Eigenvalues --- 0.03470 0.04409 0.04719 0.04747 0.04752 Eigenvalues --- 0.04760 0.05023 0.05334 0.05384 0.05529 Eigenvalues --- 0.05835 0.08206 0.08314 0.08341 0.08391 Eigenvalues --- 0.12136 0.12202 0.12222 0.12260 0.15750 Eigenvalues --- 0.16000 0.16000 0.16000 0.16228 0.21933 Eigenvalues --- 0.21943 0.21955 0.22186 0.23209 0.25398 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.31866 Eigenvalues --- 0.34213 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36477 1.04376 RFO step: Lambda=-3.11751094D-03 EMin= 2.34610115D-03 Quartic linear search produced a step of 0.01669. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.05555207 RMS(Int)= 0.03086579 Iteration 2 RMS(Cart)= 0.03805675 RMS(Int)= 0.01149415 Iteration 3 RMS(Cart)= 0.01962620 RMS(Int)= 0.00134620 Iteration 4 RMS(Cart)= 0.00118557 RMS(Int)= 0.00004519 Iteration 5 RMS(Cart)= 0.00000264 RMS(Int)= 0.00004510 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004510 ClnCor: largest displacement from symmetrization is 2.53D-01 for atom 20. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92440 -0.00265 0.00024 -0.00559 -0.00535 2.91905 R2 2.78820 -0.00524 -0.00204 -0.04094 -0.04297 2.74523 R3 2.07406 0.00051 0.00024 0.00424 0.00448 2.07854 R4 2.07406 0.00051 0.00024 0.00424 0.00448 2.07854 R5 2.92037 -0.00561 0.00017 -0.01577 -0.01560 2.90478 R6 2.06502 0.00268 0.00009 0.00795 0.00803 2.07306 R7 2.06502 0.00268 0.00009 0.00796 0.00805 2.07307 R8 2.92069 -0.00525 0.00018 -0.01456 -0.01439 2.90630 R9 2.07471 0.00099 0.00025 0.00557 0.00582 2.08053 R10 2.07471 0.00099 0.00025 0.00557 0.00582 2.08053 R11 2.91884 -0.00506 0.00014 -0.01433 -0.01419 2.90465 R12 2.07187 0.00194 0.00020 0.00745 0.00765 2.07952 R13 2.07187 0.00194 0.00020 0.00745 0.00765 2.07952 R14 2.91906 -0.00574 0.00015 -0.01643 -0.01628 2.90277 R15 2.07032 0.00195 0.00018 0.00715 0.00732 2.07764 R16 2.07032 0.00195 0.00018 0.00715 0.00732 2.07764 R17 2.07082 -0.00023 0.00018 0.00161 0.00180 2.07262 R18 2.07193 0.00019 0.00020 0.00295 0.00315 2.07508 R19 2.07193 0.00019 0.00020 0.00295 0.00315 2.07508 R20 2.28332 -0.00081 0.00022 0.00198 0.00221 2.28553 R21 2.01101 0.00156 -0.00081 -0.00569 -0.00651 2.00451 A1 1.95953 0.00017 0.00082 0.01583 0.01658 1.97611 A2 1.92072 -0.00094 0.00017 -0.00669 -0.00667 1.91405 A3 1.92072 -0.00094 0.00017 -0.00667 -0.00665 1.91407 A4 1.88974 0.00141 -0.00035 0.01193 0.01152 1.90126 A5 1.88974 0.00142 -0.00035 0.01197 0.01156 1.90130 A6 1.88133 -0.00111 -0.00049 -0.02766 -0.02840 1.85293 A7 1.96353 -0.00108 0.00088 0.00734 0.00818 1.97171 A8 1.90110 0.00018 -0.00016 -0.00224 -0.00247 1.89864 A9 1.90110 0.00018 -0.00016 -0.00223 -0.00245 1.89865 A10 1.91189 0.00070 0.00002 0.00554 0.00555 1.91744 A11 1.91189 0.00071 0.00002 0.00555 0.00557 1.91746 A12 1.87204 -0.00068 -0.00064 -0.01515 -0.01582 1.85621 A13 1.97663 -0.00192 0.00110 0.00771 0.00874 1.98537 A14 1.90461 0.00064 -0.00010 0.00174 0.00158 1.90619 A15 1.90461 0.00064 -0.00010 0.00174 0.00158 1.90619 A16 1.90068 0.00093 -0.00017 0.00409 0.00388 1.90456 A17 1.90068 0.00093 -0.00017 0.00409 0.00388 1.90456 A18 1.87392 -0.00121 -0.00061 -0.02103 -0.02163 1.85229 A19 1.98176 -0.00209 0.00119 0.00773 0.00884 1.99060 A20 1.90153 0.00089 -0.00015 0.00334 0.00314 1.90467 A21 1.90153 0.00089 -0.00015 0.00334 0.00314 1.90467 A22 1.90195 0.00076 -0.00014 0.00217 0.00197 1.90392 A23 1.90195 0.00076 -0.00014 0.00217 0.00197 1.90392 A24 1.87205 -0.00118 -0.00064 -0.02049 -0.02113 1.85092 A25 1.97274 -0.00151 0.00104 0.00803 0.00900 1.98174 A26 1.90186 0.00068 -0.00015 0.00244 0.00224 1.90410 A27 1.90186 0.00068 -0.00015 0.00244 0.00224 1.90410 A28 1.90718 0.00056 -0.00006 0.00221 0.00211 1.90929 A29 1.90718 0.00056 -0.00006 0.00221 0.00211 1.90929 A30 1.87025 -0.00096 -0.00067 -0.01885 -0.01952 1.85073 A31 1.94933 -0.00110 0.00065 0.00024 0.00088 1.95020 A32 1.92900 0.00134 0.00031 0.01165 0.01190 1.94090 A33 1.92900 0.00134 0.00031 0.01165 0.01190 1.94090 A34 1.88524 -0.00028 -0.00042 -0.00773 -0.00817 1.87708 A35 1.88524 -0.00028 -0.00042 -0.00773 -0.00817 1.87708 A36 1.88395 -0.00110 -0.00045 -0.00925 -0.00979 1.87416 A37 3.10273 0.00344 -0.00065 0.05544 0.05480 3.15752 A38 3.10125 0.00287 -0.00067 0.47809 0.47742 3.57867 A39 3.16302 -0.00120 0.00036 -0.01769 -0.01733 3.14569 A40 3.16831 -0.00076 0.00045 -0.12518 -0.12473 3.04357 D1 3.14159 0.00000 0.00000 -0.00017 -0.00017 3.14142 D2 -1.01830 0.00031 0.00048 0.01011 0.01057 -1.00773 D3 1.01830 -0.00031 -0.00048 -0.01048 -0.01095 1.00735 D4 1.03541 -0.00126 -0.00020 -0.02125 -0.02140 1.01401 D5 -3.12448 -0.00095 0.00029 -0.01098 -0.01066 -3.13514 D6 -1.08788 -0.00157 -0.00068 -0.03157 -0.03217 -1.12005 D7 -1.03541 0.00126 0.00020 0.02098 0.02112 -1.01429 D8 1.08788 0.00157 0.00068 0.03125 0.03186 1.11974 D9 3.12448 0.00095 -0.00029 0.01067 0.01034 3.13483 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D11 -1.02140 0.00036 0.00043 0.01163 0.01206 -1.00934 D12 1.02140 -0.00036 -0.00043 -0.01165 -0.01208 1.00931 D13 1.02445 0.00000 -0.00038 -0.00593 -0.00633 1.01811 D14 -3.13854 0.00036 0.00005 0.00570 0.00574 -3.13280 D15 -1.09575 -0.00037 -0.00081 -0.01757 -0.01841 -1.11416 D16 -1.02445 0.00000 0.00038 0.00595 0.00635 -1.01810 D17 1.09575 0.00037 0.00081 0.01758 0.01842 1.11417 D18 3.13854 -0.00036 -0.00005 -0.00569 -0.00573 3.13282 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.01855 0.00021 0.00048 0.01039 0.01088 -1.00767 D21 1.01855 -0.00021 -0.00048 -0.01039 -0.01088 1.00767 D22 1.01919 -0.00020 -0.00047 -0.01028 -0.01076 1.00843 D23 -3.14095 0.00001 0.00001 0.00011 0.00011 -3.14084 D24 -1.10386 -0.00042 -0.00095 -0.02067 -0.02164 -1.12550 D25 -1.01919 0.00020 0.00047 0.01028 0.01076 -1.00843 D26 1.10386 0.00042 0.00095 0.02067 0.02164 1.12550 D27 3.14095 -0.00001 -0.00001 -0.00011 -0.00011 3.14084 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01765 0.00019 0.00049 0.00991 0.01041 -1.00725 D30 1.01765 -0.00019 -0.00049 -0.00991 -0.01041 1.00725 D31 1.01878 -0.00028 -0.00047 -0.01104 -0.01152 1.00726 D32 -3.14047 -0.00009 0.00002 -0.00113 -0.00111 -3.14158 D33 -1.10516 -0.00048 -0.00097 -0.02095 -0.02193 -1.12709 D34 -1.01878 0.00028 0.00047 0.01104 0.01152 -1.00726 D35 1.10516 0.00048 0.00097 0.02095 0.02193 1.12709 D36 3.14047 0.00009 -0.00002 0.00113 0.00111 3.14158 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04223 -0.00017 0.00008 -0.00171 -0.00164 -1.04387 D39 1.04223 0.00017 -0.00008 0.00171 0.00164 1.04387 D40 1.02066 -0.00026 -0.00044 -0.01008 -0.01053 1.01012 D41 3.12002 -0.00043 -0.00036 -0.01179 -0.01218 3.10784 D42 -1.07871 -0.00008 -0.00053 -0.00837 -0.00889 -1.08759 D43 -1.02066 0.00026 0.00044 0.01008 0.01053 -1.01012 D44 1.07871 0.00008 0.00053 0.00837 0.00889 1.08759 D45 -3.12002 0.00043 0.00036 0.01179 0.01218 -3.10784 Item Value Threshold Converged? Maximum Force 0.005736 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.902526 0.001800 NO RMS Displacement 0.105863 0.001200 NO Predicted change in Energy=-1.952742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052170 0.065146 0.105948 2 6 0 1.263903 -0.890614 0.040327 3 6 0 1.247355 -1.795834 -1.201891 4 6 0 2.446462 -2.755246 -1.285285 5 6 0 2.436810 -3.663815 -2.525049 6 6 0 3.639246 -4.617004 -2.596642 7 1 0 3.602739 -5.250491 -3.491233 8 1 0 4.585809 -4.061024 -2.623054 9 1 0 3.672786 -5.280450 -1.722282 10 1 0 1.506024 -4.248890 -2.534989 11 1 0 2.412244 -3.038552 -3.429049 12 1 0 3.378140 -2.169724 -1.275514 13 1 0 2.471038 -3.381240 -0.380584 14 1 0 0.315306 -2.381786 -1.210888 15 1 0 1.223317 -1.169055 -2.106715 16 1 0 2.184923 -0.294841 0.055101 17 1 0 1.278846 -1.504993 0.949050 18 6 0 0.062210 0.923184 1.278144 19 6 0 0.050971 1.636330 2.254908 20 1 0 -0.401848 2.260792 2.983036 21 1 0 -0.880264 -0.518235 0.098653 22 1 0 0.027185 0.693728 -0.796316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544694 0.000000 3 C 2.569466 1.537141 0.000000 4 C 3.952566 2.575373 1.537948 0.000000 5 C 5.149156 3.955694 2.579710 1.537077 0.000000 6 C 6.487961 5.146051 3.952907 2.570707 1.536082 7 H 7.335001 6.078700 4.766925 3.525539 2.193271 8 H 6.710187 5.308499 4.277390 2.841036 2.187596 9 H 6.710192 5.308499 4.277390 2.841036 2.187596 10 H 5.262998 4.238974 2.803845 2.162673 1.099442 11 H 5.262993 4.238973 2.803845 2.162673 1.099442 12 H 4.238532 2.799564 2.164592 1.100434 2.163273 13 H 4.238539 2.799564 2.164592 1.100434 2.163273 14 H 2.791196 2.165403 1.100971 2.164910 2.805601 15 H 2.791185 2.165403 1.100971 2.164910 2.805601 16 H 2.163519 1.097016 2.170724 2.814007 4.250954 17 H 2.163537 1.097024 2.170743 2.814021 4.250971 18 C 1.452712 2.503222 3.866290 5.078058 6.414325 19 C 2.662077 3.572257 5.016029 6.128400 7.525408 20 H 3.647552 4.622296 6.057202 7.175798 8.573095 21 H 1.099918 2.177043 2.801862 4.241062 5.270812 22 H 1.099918 2.177059 2.802004 4.241158 5.270958 6 7 8 9 10 6 C 0.000000 7 H 1.096782 0.000000 8 H 1.098085 1.770590 0.000000 9 H 1.098085 1.770590 1.769746 0.000000 10 H 2.165628 2.512731 3.086766 2.533666 0.000000 11 H 2.165628 2.512731 2.533666 3.086766 1.756558 12 H 2.793338 3.801444 2.617508 3.156427 3.068229 13 H 2.793338 3.801444 3.156427 2.617508 2.515060 14 H 4.238525 4.923074 4.801172 4.465025 2.580142 15 H 4.238525 4.923074 4.465025 4.801172 3.122296 16 H 5.275215 6.256608 5.207774 5.498101 4.775351 17 H 5.275228 6.256623 5.498111 5.207786 4.440620 18 C 7.648715 8.567179 7.779757 7.779709 6.585965 19 C 8.690078 9.646838 8.764652 8.762273 7.726326 20 H 9.734851 10.694496 9.811745 9.778189 8.744401 21 H 6.670119 7.441695 7.059532 6.835550 5.152497 22 H 6.670235 7.441834 6.835620 7.059647 5.444210 11 12 13 14 15 11 H 0.000000 12 H 2.515060 0.000000 13 H 3.068229 1.758267 0.000000 14 H 3.122296 3.070847 2.517041 0.000000 15 H 2.580142 2.517041 3.070847 1.760031 0.000000 16 H 4.440600 2.590268 3.130103 3.074661 2.522377 17 H 4.775368 3.130110 2.590280 2.522401 3.074677 18 C 6.586021 5.204098 5.204027 4.145137 4.145227 19 C 7.729004 6.166035 6.162675 5.312897 5.316798 20 H 8.781628 7.214779 7.169375 6.297368 6.349062 21 H 5.444013 4.769670 4.433699 2.572373 3.116451 22 H 5.152640 4.433721 4.769761 3.116676 2.572516 16 17 18 19 20 16 H 0.000000 17 H 1.756300 0.000000 18 C 2.735933 2.735790 0.000000 19 C 3.622475 3.616747 1.209451 0.000000 20 H 4.668560 4.598149 2.216124 1.060739 0.000000 21 H 3.073626 2.521631 2.087378 3.187286 4.033800 22 H 2.521510 3.073651 2.087405 3.193593 4.113790 21 22 21 H 0.000000 22 H 1.758774 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C8H2),X(H12)] New FWG=C01 [X(C8H14)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191916 -0.682354 0.002353 2 6 0 0.948506 0.234141 0.009200 3 6 0 -0.374085 -0.549065 -0.002873 4 6 0 -1.624413 0.346436 0.003741 5 6 0 -2.951031 -0.429802 -0.008266 6 6 0 -4.191865 0.475645 -0.001517 7 1 0 -5.120537 -0.107809 -0.010364 8 1 0 -4.211554 1.115847 0.890416 9 1 0 -4.206948 1.135349 -0.879216 10 1 0 -2.978891 -1.080757 -0.893847 11 1 0 -2.983463 -1.100113 0.862598 12 1 0 -1.596705 0.997903 0.890183 13 1 0 -1.592129 1.017278 -0.867972 14 1 0 -0.401520 -1.200255 -0.890192 15 1 0 -0.406101 -1.219650 0.869726 16 1 0 0.990892 0.880392 0.894642 17 1 0 0.995476 0.899765 -0.861546 18 6 0 3.445112 0.052323 0.013484 19 6 0 4.496450 0.650198 0.011239 20 1 0 5.537508 0.761836 -0.158772 21 1 0 2.167425 -1.332866 -0.884244 22 1 0 2.163002 -1.352043 0.874420 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8714557 0.5386386 0.5231949 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.3824056708 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 7.87D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958210 -0.001540 -0.000380 0.286063 Ang= -33.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.216816048 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005598073 -0.003227212 -0.004519441 2 6 0.000718048 -0.002384443 -0.002334486 3 6 -0.000211674 -0.000323474 -0.000723017 4 6 0.000519213 0.000360269 0.001030149 5 6 -0.000226556 0.000109022 -0.000091552 6 6 -0.000099034 0.001022527 0.001285115 7 1 -0.000666413 0.000715128 0.000294906 8 1 -0.000684506 -0.000142804 0.000050999 9 1 -0.000193678 0.000517061 -0.000434120 10 1 0.000074901 -0.000008842 -0.000126920 11 1 -0.000020571 -0.000145125 -0.000022276 12 1 -0.000082569 -0.000190730 0.000205702 13 1 0.000206154 0.000185456 -0.000081262 14 1 0.000244648 0.000393677 -0.000152325 15 1 -0.000245713 -0.000273867 0.000361666 16 1 0.000320021 0.000143119 -0.000010658 17 1 0.000030181 -0.000191881 0.000301441 18 6 -0.001770309 0.000961733 0.001794103 19 6 -0.011972721 -0.001548735 -0.005816831 20 1 0.007772415 0.005149322 0.009415496 21 1 0.000449335 -0.000058893 0.000119693 22 1 0.000240754 -0.001061309 -0.000546381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011972721 RMS 0.002599169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023269780 RMS 0.002917403 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.54D-03 DEPred=-1.95D-03 R=-2.33D+00 Trust test=-2.33D+00 RLast= 5.12D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80442. Iteration 1 RMS(Cart)= 0.05371327 RMS(Int)= 0.02022818 Iteration 2 RMS(Cart)= 0.03457151 RMS(Int)= 0.00399895 Iteration 3 RMS(Cart)= 0.00395070 RMS(Int)= 0.00004286 Iteration 4 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000674 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91905 -0.00012 0.00430 0.00000 0.00430 2.92335 R2 2.74523 0.00702 0.03457 0.00000 0.03457 2.77980 R3 2.07854 -0.00035 -0.00360 0.00000 -0.00360 2.07494 R4 2.07854 -0.00016 -0.00360 0.00000 -0.00360 2.07494 R5 2.90478 -0.00258 0.01255 0.00000 0.01255 2.91732 R6 2.07306 0.00034 -0.00646 0.00000 -0.00646 2.06660 R7 2.07307 0.00036 -0.00648 0.00000 -0.00648 2.06660 R8 2.90630 -0.00254 0.01157 0.00000 0.01157 2.91788 R9 2.08053 -0.00041 -0.00468 0.00000 -0.00468 2.07585 R10 2.08053 -0.00045 -0.00468 0.00000 -0.00468 2.07585 R11 2.90465 -0.00198 0.01141 0.00000 0.01141 2.91607 R12 2.07952 -0.00017 -0.00615 0.00000 -0.00615 2.07337 R13 2.07952 -0.00017 -0.00615 0.00000 -0.00615 2.07337 R14 2.90277 -0.00265 0.01310 0.00000 0.01310 2.91587 R15 2.07764 -0.00006 -0.00589 0.00000 -0.00589 2.07175 R16 2.07764 -0.00006 -0.00589 0.00000 -0.00589 2.07175 R17 2.07262 -0.00063 -0.00145 0.00000 -0.00145 2.07117 R18 2.07508 -0.00066 -0.00254 0.00000 -0.00254 2.07254 R19 2.07508 -0.00066 -0.00254 0.00000 -0.00254 2.07254 R20 2.28553 0.00509 -0.00178 0.00000 -0.00178 2.28376 R21 2.00451 0.00618 0.00523 0.00000 0.00523 2.00974 A1 1.97611 0.00193 -0.01334 0.00000 -0.01333 1.96278 A2 1.91405 -0.00080 0.00537 0.00000 0.00539 1.91944 A3 1.91407 -0.00135 0.00535 0.00000 0.00538 1.91944 A4 1.90126 -0.00071 -0.00927 0.00000 -0.00926 1.89200 A5 1.90130 0.00045 -0.00930 0.00000 -0.00929 1.89201 A6 1.85293 0.00040 0.02285 0.00000 0.02288 1.87582 A7 1.97171 -0.00133 -0.00658 0.00000 -0.00657 1.96514 A8 1.89864 0.00044 0.00199 0.00000 0.00199 1.90063 A9 1.89865 0.00042 0.00197 0.00000 0.00198 1.90063 A10 1.91744 0.00036 -0.00447 0.00000 -0.00447 1.91297 A11 1.91746 0.00039 -0.00448 0.00000 -0.00448 1.91298 A12 1.85621 -0.00020 0.01273 0.00000 0.01273 1.86894 A13 1.98537 -0.00213 -0.00703 0.00000 -0.00702 1.97835 A14 1.90619 0.00061 -0.00127 0.00000 -0.00126 1.90493 A15 1.90619 0.00061 -0.00127 0.00000 -0.00126 1.90493 A16 1.90456 0.00073 -0.00313 0.00000 -0.00312 1.90144 A17 1.90456 0.00074 -0.00313 0.00000 -0.00312 1.90144 A18 1.85229 -0.00045 0.01740 0.00000 0.01740 1.86969 A19 1.99060 -0.00245 -0.00711 0.00000 -0.00710 1.98350 A20 1.90467 0.00076 -0.00253 0.00000 -0.00252 1.90215 A21 1.90467 0.00077 -0.00253 0.00000 -0.00252 1.90215 A22 1.90392 0.00077 -0.00159 0.00000 -0.00158 1.90234 A23 1.90392 0.00077 -0.00159 0.00000 -0.00158 1.90234 A24 1.85092 -0.00050 0.01700 0.00000 0.01700 1.86792 A25 1.98174 -0.00179 -0.00724 0.00000 -0.00723 1.97451 A26 1.90410 0.00062 -0.00180 0.00000 -0.00180 1.90230 A27 1.90410 0.00062 -0.00180 0.00000 -0.00180 1.90230 A28 1.90929 0.00048 -0.00170 0.00000 -0.00169 1.90760 A29 1.90929 0.00048 -0.00170 0.00000 -0.00169 1.90760 A30 1.85073 -0.00032 0.01570 0.00000 0.01570 1.86643 A31 1.95020 -0.00108 -0.00071 0.00000 -0.00071 1.94950 A32 1.94090 -0.00007 -0.00958 0.00000 -0.00957 1.93133 A33 1.94090 -0.00007 -0.00958 0.00000 -0.00957 1.93133 A34 1.87708 0.00055 0.00657 0.00000 0.00657 1.88365 A35 1.87708 0.00055 0.00657 0.00000 0.00657 1.88365 A36 1.87416 0.00019 0.00788 0.00000 0.00789 1.88205 A37 3.15752 -0.01369 -0.04408 0.00000 -0.04408 3.11345 A38 3.57867 -0.02327 -0.38405 0.00000 -0.38405 3.19462 A39 3.14569 0.00037 0.01394 0.00000 0.01394 3.15963 A40 3.04357 0.00062 0.10034 0.00000 0.10034 3.14391 D1 3.14142 -0.00037 0.00014 0.00000 0.00014 3.14156 D2 -1.00773 -0.00049 -0.00850 0.00000 -0.00850 -1.01623 D3 1.00735 -0.00028 0.00881 0.00000 0.00880 1.01616 D4 1.01401 -0.00020 0.01721 0.00000 0.01720 1.03122 D5 -3.13514 -0.00032 0.00857 0.00000 0.00856 -3.12657 D6 -1.12005 -0.00010 0.02588 0.00000 0.02587 -1.09418 D7 -1.01429 0.00055 -0.01699 0.00000 -0.01698 -1.03127 D8 1.11974 0.00043 -0.02563 0.00000 -0.02562 1.09412 D9 3.13483 0.00065 -0.00832 0.00000 -0.00831 3.12651 D10 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D11 -1.00934 -0.00007 -0.00970 0.00000 -0.00970 -1.01904 D12 1.00931 0.00007 0.00972 0.00000 0.00972 1.01903 D13 1.01811 0.00010 0.00510 0.00000 0.00510 1.02321 D14 -3.13280 0.00003 -0.00462 0.00000 -0.00461 -3.13742 D15 -1.11416 0.00017 0.01481 0.00000 0.01481 -1.09935 D16 -1.01810 -0.00009 -0.00510 0.00000 -0.00511 -1.02321 D17 1.11417 -0.00017 -0.01482 0.00000 -0.01482 1.09935 D18 3.13282 -0.00003 0.00461 0.00000 0.00460 3.13742 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.00767 -0.00013 -0.00875 0.00000 -0.00875 -1.01642 D21 1.00767 0.00013 0.00875 0.00000 0.00875 1.01642 D22 1.00843 0.00013 0.00866 0.00000 0.00866 1.01709 D23 -3.14084 0.00001 -0.00009 0.00000 -0.00009 -3.14093 D24 -1.12550 0.00026 0.01741 0.00000 0.01741 -1.10809 D25 -1.00843 -0.00014 -0.00866 0.00000 -0.00866 -1.01709 D26 1.12550 -0.00026 -0.01741 0.00000 -0.01741 1.10809 D27 3.14084 -0.00001 0.00009 0.00000 0.00009 3.14093 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.00725 -0.00015 -0.00837 0.00000 -0.00837 -1.01562 D30 1.00725 0.00015 0.00837 0.00000 0.00837 1.01562 D31 1.00726 0.00013 0.00927 0.00000 0.00927 1.01653 D32 -3.14158 -0.00002 0.00090 0.00000 0.00089 -3.14069 D33 -1.12709 0.00028 0.01764 0.00000 0.01764 -1.10945 D34 -1.00726 -0.00013 -0.00927 0.00000 -0.00927 -1.01653 D35 1.12709 -0.00028 -0.01764 0.00000 -0.01764 1.10945 D36 3.14158 0.00002 -0.00090 0.00000 -0.00089 3.14069 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -1.04387 -0.00008 0.00132 0.00000 0.00133 -1.04255 D39 1.04387 0.00007 -0.00132 0.00000 -0.00133 1.04255 D40 1.01012 0.00008 0.00847 0.00000 0.00847 1.01860 D41 3.10784 0.00000 0.00979 0.00000 0.00980 3.11764 D42 -1.08759 0.00016 0.00715 0.00000 0.00715 -1.08045 D43 -1.01012 -0.00008 -0.00847 0.00000 -0.00847 -1.01860 D44 1.08759 -0.00016 -0.00715 0.00000 -0.00715 1.08045 D45 -3.10784 -0.00001 -0.00979 0.00000 -0.00980 -3.11764 Item Value Threshold Converged? Maximum Force 0.023270 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.720549 0.001800 NO RMS Displacement 0.085136 0.001200 NO Predicted change in Energy=-3.850691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010495 0.056912 0.061088 2 6 0 1.213051 -0.888934 0.023282 3 6 0 1.221551 -1.798145 -1.224325 4 6 0 2.436108 -2.749957 -1.279707 5 6 0 2.451395 -3.662080 -2.524299 6 6 0 3.669698 -4.607991 -2.567641 7 1 0 3.657137 -5.244285 -3.459955 8 1 0 4.604614 -4.034648 -2.575036 9 1 0 3.683519 -5.261674 -1.687100 10 1 0 1.530372 -4.256485 -2.542392 11 1 0 2.445848 -3.036945 -3.424912 12 1 0 3.357410 -2.154396 -1.262064 13 1 0 2.440719 -3.375556 -0.378373 14 1 0 0.299575 -2.395102 -1.241333 15 1 0 1.217966 -1.171677 -2.126664 16 1 0 2.126305 -0.287745 0.045434 17 1 0 1.212260 -1.505380 0.926580 18 6 0 -0.015657 0.921783 1.250974 19 6 0 0.011558 1.614550 2.240840 20 1 0 -0.020549 2.229214 3.108140 21 1 0 -0.938545 -0.529871 0.055017 22 1 0 -0.018468 0.695797 -0.831879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546971 0.000000 3 C 2.571276 1.543781 0.000000 4 C 3.957539 2.580127 1.544073 0.000000 5 C 5.155194 3.964089 2.583931 1.543117 0.000000 6 C 6.497335 5.155520 3.961459 2.575424 1.543013 7 H 7.345200 6.088972 4.775563 3.530732 2.198327 8 H 6.707402 5.305608 4.274515 2.833854 2.185803 9 H 6.707403 5.305608 4.274515 2.833854 2.185803 10 H 5.268565 4.245442 2.806441 2.164338 1.096325 11 H 5.268564 4.245442 2.806441 2.164338 1.096325 12 H 4.240684 2.802103 2.165694 1.097178 2.164996 13 H 4.240685 2.802103 2.165694 1.097178 2.164996 14 H 2.793710 2.168463 1.098494 2.166142 2.807412 15 H 2.793708 2.168463 1.098494 2.166142 2.807412 16 H 2.164474 1.093595 2.170755 2.813266 4.253862 17 H 2.164477 1.093597 2.170758 2.813268 4.253866 18 C 1.471005 2.509113 3.880180 5.088927 6.430461 19 C 2.679186 3.553671 5.011780 6.109142 7.516793 20 H 3.742128 4.556421 6.044228 7.076759 8.517172 21 H 1.098011 2.181582 2.812695 4.254240 5.287277 22 H 1.098011 2.181585 2.812723 4.254259 5.287305 6 7 8 9 10 6 C 0.000000 7 H 1.096016 0.000000 8 H 1.096743 1.773137 0.000000 9 H 1.096743 1.773137 1.772693 0.000000 10 H 2.168158 2.518095 3.082408 2.525464 0.000000 11 H 2.168158 2.518095 2.525464 3.082408 1.761879 12 H 2.796816 3.803679 2.610510 3.153122 3.065303 13 H 2.796816 3.803679 3.153122 2.610510 2.507538 14 H 4.244255 4.930857 4.795857 4.457244 2.583092 15 H 4.244255 4.930857 4.457244 4.795857 3.128333 16 H 5.279654 6.260870 5.200785 5.492409 4.775236 17 H 5.279657 6.260873 5.492411 5.200787 4.438867 18 C 7.664337 8.585026 7.781483 7.781473 6.602598 19 C 8.673148 9.634985 8.729391 8.728944 7.723675 20 H 9.621839 10.607471 9.639844 9.634721 8.740605 21 H 6.689193 7.463312 7.065922 6.840205 5.170081 22 H 6.689216 7.463340 6.840219 7.065945 5.463503 11 12 13 14 15 11 H 0.000000 12 H 2.507538 0.000000 13 H 3.065303 1.764218 0.000000 14 H 3.128333 3.067364 2.508084 0.000000 15 H 2.583092 2.508084 3.067364 1.767490 0.000000 16 H 4.438863 2.590282 3.132578 3.071427 2.514841 17 H 4.775239 3.132579 2.590284 2.514846 3.071431 18 C 6.602609 5.211125 5.211111 4.160852 4.160870 19 C 7.724177 6.137591 6.136958 5.318439 5.319170 20 H 8.746217 7.051619 7.044648 6.356469 6.364209 21 H 5.463464 4.777972 4.439051 2.586997 3.134037 22 H 5.170110 4.439056 4.777990 3.134081 2.587025 16 17 18 19 20 16 H 0.000000 17 H 1.759127 0.000000 18 C 2.739395 2.739367 0.000000 19 C 3.593144 3.592064 1.208512 0.000000 20 H 4.508241 4.497357 2.271226 1.063510 0.000000 21 H 3.074414 2.517380 2.095074 3.206097 4.216257 22 H 2.517357 3.074419 2.095079 3.207275 4.227898 21 22 21 H 0.000000 22 H 1.770703 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191205 -0.723379 -0.000075 2 6 0 0.957857 0.210414 0.001531 3 6 0 -0.375366 -0.567898 -0.000772 4 6 0 -1.618609 0.347802 0.000792 5 6 0 -2.955248 -0.423302 -0.001496 6 6 0 -4.189358 0.502905 0.000096 7 1 0 -5.124729 -0.068348 -0.001577 8 1 0 -4.188689 1.146836 0.887901 9 1 0 -4.187967 1.150844 -0.884787 10 1 0 -2.990921 -1.072903 -0.883921 11 1 0 -2.991638 -1.076887 0.877953 12 1 0 -1.582472 0.997228 0.884387 13 1 0 -1.581753 1.001218 -0.879826 14 1 0 -0.411869 -1.217300 -0.886002 15 1 0 -0.412589 -1.221296 0.881483 16 1 0 1.003990 0.856619 0.882578 17 1 0 1.004709 0.860600 -0.876545 18 6 0 3.459828 0.021233 0.002081 19 6 0 4.482265 0.665535 0.001795 20 1 0 5.407999 1.188497 -0.022296 21 1 0 2.170587 -1.370503 -0.886885 22 1 0 2.169897 -1.374468 0.883813 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3626781 0.5397247 0.5230190 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 334.8321255907 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.40D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958211 -0.000514 -0.000144 0.286061 Ang= -33.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001099 -0.000062 -0.000015 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221679325 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0104 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002876381 0.003470136 0.006983703 2 6 -0.003271001 -0.002937071 -0.007467309 3 6 0.004369696 -0.000551350 0.003771666 4 6 -0.004599341 0.000581001 -0.003965105 5 6 0.004693214 -0.000418770 0.004288361 6 6 -0.004264821 0.004246615 0.001444573 7 1 -0.000404454 0.000385068 0.000113039 8 1 0.000397994 -0.000638948 0.000055466 9 1 0.000671225 -0.000274180 -0.000208181 10 1 -0.001555619 -0.000427997 -0.001027041 11 1 -0.000941931 0.000388740 -0.001617329 12 1 0.001650996 0.000183298 0.001152105 13 1 0.001227718 -0.000382613 0.001559940 14 1 -0.001055884 0.000383339 -0.001130445 15 1 -0.001349984 -0.000008065 -0.000841478 16 1 0.001886455 0.001143368 0.000893545 17 1 0.000508350 -0.000688325 0.002222636 18 6 0.000899060 -0.001682401 -0.000877903 19 6 -0.001770148 -0.001691437 -0.002908769 20 1 0.000945866 0.001256954 0.001712757 21 1 -0.000020587 -0.000535750 -0.002446767 22 1 -0.000893186 -0.001801610 -0.001707462 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467309 RMS 0.002350934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005160892 RMS 0.001298966 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01980 0.03360 0.03389 0.03401 Eigenvalues --- 0.03455 0.03872 0.04723 0.04738 0.04743 Eigenvalues --- 0.04752 0.05303 0.05373 0.05471 0.05513 Eigenvalues --- 0.08204 0.08336 0.08359 0.08415 0.08816 Eigenvalues --- 0.12152 0.12220 0.12241 0.12279 0.15169 Eigenvalues --- 0.16000 0.16000 0.16004 0.16198 0.20495 Eigenvalues --- 0.21931 0.21946 0.21949 0.22941 0.23403 Eigenvalues --- 0.28518 0.28519 0.28519 0.28546 0.29856 Eigenvalues --- 0.34153 0.34360 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.35504 1.04715 RFO step: Lambda=-2.18018125D-03 EMin= 2.30816542D-03 Quartic linear search produced a step of -0.00946. Iteration 1 RMS(Cart)= 0.04199390 RMS(Int)= 0.00252761 Iteration 2 RMS(Cart)= 0.00288815 RMS(Int)= 0.00016789 Iteration 3 RMS(Cart)= 0.00002627 RMS(Int)= 0.00016628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92335 -0.00219 0.00001 -0.01613 -0.01612 2.90724 R2 2.77980 -0.00292 0.00008 -0.04367 -0.04359 2.73621 R3 2.07494 0.00032 -0.00001 0.00420 0.00420 2.07914 R4 2.07494 0.00035 -0.00001 0.00429 0.00428 2.07922 R5 2.91732 -0.00495 0.00003 -0.03742 -0.03739 2.87994 R6 2.06660 0.00222 -0.00001 0.01518 0.01516 2.08176 R7 2.06660 0.00222 -0.00001 0.01520 0.01519 2.08178 R8 2.91788 -0.00477 0.00003 -0.03536 -0.03534 2.88254 R9 2.07585 0.00070 -0.00001 0.00677 0.00676 2.08262 R10 2.07585 0.00069 -0.00001 0.00676 0.00675 2.08260 R11 2.91607 -0.00440 0.00003 -0.03358 -0.03355 2.88252 R12 2.07337 0.00150 -0.00001 0.01168 0.01167 2.08503 R13 2.07337 0.00150 -0.00001 0.01168 0.01167 2.08503 R14 2.91587 -0.00516 0.00003 -0.03876 -0.03873 2.87714 R15 2.07175 0.00156 -0.00001 0.01166 0.01165 2.08340 R16 2.07175 0.00155 -0.00001 0.01166 0.01164 2.08340 R17 2.07117 -0.00031 0.00000 -0.00035 -0.00036 2.07081 R18 2.07254 0.00001 -0.00001 0.00202 0.00201 2.07456 R19 2.07254 0.00000 -0.00001 0.00202 0.00201 2.07456 R20 2.28376 -0.00125 0.00000 -0.00052 -0.00053 2.28323 R21 2.00974 0.00209 0.00001 0.00536 0.00537 2.01511 A1 1.96278 0.00055 -0.00003 0.02026 0.02019 1.98297 A2 1.91944 -0.00091 0.00001 -0.01808 -0.01862 1.90082 A3 1.91944 -0.00100 0.00001 -0.01810 -0.01865 1.90079 A4 1.89200 0.00103 -0.00002 0.03058 0.03053 1.92253 A5 1.89201 0.00117 -0.00002 0.03242 0.03236 1.92437 A6 1.87582 -0.00085 0.00005 -0.04911 -0.05027 1.82555 A7 1.96514 -0.00106 -0.00002 -0.00156 -0.00158 1.96356 A8 1.90063 0.00021 0.00000 -0.00136 -0.00138 1.89925 A9 1.90063 0.00020 0.00000 -0.00139 -0.00141 1.89923 A10 1.91297 0.00062 -0.00001 0.01145 0.01144 1.92441 A11 1.91298 0.00062 -0.00001 0.01144 0.01143 1.92440 A12 1.86894 -0.00058 0.00003 -0.01974 -0.01975 1.84919 A13 1.97835 -0.00197 -0.00002 -0.00587 -0.00590 1.97245 A14 1.90493 0.00064 0.00000 0.00605 0.00604 1.91097 A15 1.90493 0.00063 0.00000 0.00602 0.00601 1.91094 A16 1.90144 0.00089 -0.00001 0.01228 0.01227 1.91371 A17 1.90144 0.00089 -0.00001 0.01230 0.01229 1.91373 A18 1.86969 -0.00106 0.00004 -0.03260 -0.03254 1.83715 A19 1.98350 -0.00218 -0.00002 -0.00768 -0.00770 1.97580 A20 1.90215 0.00086 -0.00001 0.01043 0.01043 1.91258 A21 1.90215 0.00086 -0.00001 0.01045 0.01045 1.91260 A22 1.90234 0.00077 0.00000 0.00797 0.00797 1.91031 A23 1.90234 0.00077 0.00000 0.00796 0.00796 1.91030 A24 1.86792 -0.00105 0.00004 -0.03086 -0.03080 1.83712 A25 1.97451 -0.00155 -0.00002 -0.00360 -0.00363 1.97087 A26 1.90230 0.00065 0.00000 0.00828 0.00827 1.91058 A27 1.90230 0.00065 0.00000 0.00829 0.00828 1.91058 A28 1.90760 0.00055 0.00000 0.00616 0.00615 1.91375 A29 1.90760 0.00055 0.00000 0.00616 0.00615 1.91375 A30 1.86643 -0.00083 0.00004 -0.02678 -0.02672 1.83971 A31 1.94950 -0.00110 0.00000 -0.01239 -0.01232 1.93718 A32 1.93133 0.00106 -0.00002 0.01861 0.01848 1.94981 A33 1.93133 0.00106 -0.00002 0.01861 0.01848 1.94981 A34 1.88365 -0.00011 0.00002 -0.00759 -0.00751 1.87614 A35 1.88365 -0.00011 0.00002 -0.00759 -0.00751 1.87614 A36 1.88205 -0.00085 0.00002 -0.01086 -0.01112 1.87093 A37 3.11345 -0.00009 -0.00010 0.06633 0.06622 3.17967 A38 3.19462 -0.00200 -0.00088 -0.14008 -0.14096 3.05366 A39 3.15963 -0.00067 0.00003 -0.03651 -0.03647 3.12316 A40 3.14391 -0.00020 0.00023 -0.12511 -0.12488 3.01903 D1 3.14156 -0.00004 0.00000 -0.00132 -0.00133 3.14023 D2 -1.01623 0.00019 -0.00002 0.01122 0.01119 -1.00505 D3 1.01616 -0.00028 0.00002 -0.01383 -0.01380 1.00236 D4 1.03122 -0.00108 0.00004 -0.04121 -0.04084 0.99038 D5 -3.12657 -0.00085 0.00002 -0.02867 -0.02833 3.12829 D6 -1.09418 -0.00131 0.00006 -0.05372 -0.05331 -1.14750 D7 -1.03127 0.00112 -0.00004 0.04090 0.04053 -0.99074 D8 1.09412 0.00135 -0.00006 0.05345 0.05304 1.14716 D9 3.12651 0.00089 -0.00002 0.02839 0.02805 -3.12862 D10 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14152 D11 -1.01904 0.00028 -0.00002 0.01622 0.01620 -1.00284 D12 1.01903 -0.00028 0.00002 -0.01607 -0.01605 1.00299 D13 1.02321 0.00001 0.00001 -0.00522 -0.00521 1.01800 D14 -3.13742 0.00029 -0.00001 0.01092 0.01091 -3.12650 D15 -1.09935 -0.00027 0.00003 -0.02136 -0.02133 -1.12068 D16 -1.02321 -0.00001 -0.00001 0.00533 0.00531 -1.01789 D17 1.09935 0.00027 -0.00003 0.02146 0.02143 1.12078 D18 3.13742 -0.00029 0.00001 -0.01082 -0.01081 3.12661 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -1.01642 0.00015 -0.00002 0.01264 0.01263 -1.00380 D21 1.01642 -0.00015 0.00002 -0.01262 -0.01261 1.00381 D22 1.01709 -0.00014 0.00002 -0.01264 -0.01263 1.00446 D23 -3.14093 0.00001 0.00000 -0.00001 -0.00001 -3.14094 D24 -1.10809 -0.00029 0.00004 -0.02527 -0.02524 -1.13333 D25 -1.01709 0.00014 -0.00002 0.01263 0.01262 -1.00447 D26 1.10809 0.00029 -0.00004 0.02527 0.02524 1.13333 D27 3.14093 -0.00001 0.00000 0.00000 0.00001 3.14093 D28 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D29 -1.01562 0.00013 -0.00002 0.01139 0.01137 -1.00425 D30 1.01562 -0.00013 0.00002 -0.01140 -0.01139 1.00423 D31 1.01653 -0.00020 0.00002 -0.01401 -0.01399 1.00253 D32 -3.14069 -0.00007 0.00000 -0.00262 -0.00261 3.13988 D33 -1.10945 -0.00033 0.00004 -0.02541 -0.02538 -1.13482 D34 -1.01653 0.00020 -0.00002 0.01401 0.01399 -1.00254 D35 1.10945 0.00033 -0.00004 0.02540 0.02537 1.13481 D36 3.14069 0.00007 0.00000 0.00261 0.00261 -3.13989 D37 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D38 -1.04255 -0.00015 0.00000 -0.00528 -0.00536 -1.04791 D39 1.04255 0.00015 0.00000 0.00520 0.00529 1.04784 D40 1.01860 -0.00019 0.00002 -0.01263 -0.01262 1.00598 D41 3.11764 -0.00034 0.00002 -0.01787 -0.01794 3.09970 D42 -1.08045 -0.00004 0.00002 -0.00739 -0.00729 -1.08774 D43 -1.01860 0.00019 -0.00002 0.01256 0.01255 -1.00605 D44 1.08045 0.00004 -0.00002 0.00732 0.00722 1.08767 D45 -3.11764 0.00034 -0.00002 0.01780 0.01787 -3.09977 Item Value Threshold Converged? Maximum Force 0.005161 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.170624 0.001800 NO RMS Displacement 0.043266 0.001200 NO Predicted change in Energy=-1.171970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025154 0.026629 0.079655 2 6 0 1.237411 -0.919348 0.031008 3 6 0 1.237643 -1.803851 -1.210049 4 6 0 2.435074 -2.746893 -1.270006 5 6 0 2.439665 -3.634348 -2.510626 6 6 0 3.637341 -4.572848 -2.563965 7 1 0 3.609134 -5.194441 -3.465998 8 1 0 4.586067 -4.020565 -2.573280 9 1 0 3.663251 -5.247929 -1.698645 10 1 0 1.506985 -4.221143 -2.546093 11 1 0 2.422969 -3.002860 -3.414185 12 1 0 3.369352 -2.161061 -1.233828 13 1 0 2.453553 -3.379101 -0.365928 14 1 0 0.303786 -2.387993 -1.245440 15 1 0 1.218530 -1.171346 -2.112335 16 1 0 2.159418 -0.317787 0.070904 17 1 0 1.240939 -1.539541 0.941470 18 6 0 0.000023 0.877524 1.250926 19 6 0 -0.064483 1.604871 2.213542 20 1 0 -0.022607 2.303755 3.017850 21 1 0 -0.896505 -0.571856 0.026067 22 1 0 0.012672 0.637520 -0.835367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538443 0.000000 3 C 2.546394 1.523997 0.000000 4 C 3.914297 2.543021 1.525373 0.000000 5 C 5.093346 3.908522 2.546974 1.525364 0.000000 6 C 6.418085 5.083465 3.906275 2.540451 1.522516 7 H 7.257833 6.010869 4.712683 3.491603 2.171241 8 H 6.649795 5.254841 4.240774 2.819137 2.181773 9 H 6.649742 5.254809 4.240752 2.819101 2.181770 10 H 5.209025 4.197138 2.775043 2.159435 1.102487 11 H 5.209054 4.197133 2.775039 2.159437 1.102486 12 H 4.206529 2.772514 2.161561 1.103352 2.159886 13 H 4.206502 2.772534 2.161571 1.103352 2.159878 14 H 2.768377 2.158215 1.102073 2.161435 2.777783 15 H 2.768413 2.158189 1.102066 2.161445 2.777802 16 H 2.161894 1.101619 2.167693 2.788294 4.212174 17 H 2.161885 1.101633 2.167696 2.788241 4.212141 18 C 1.447939 2.499615 3.844199 5.041921 6.360669 19 C 2.655628 3.581908 5.003588 6.109071 7.485849 20 H 3.717603 4.571352 6.027917 7.066466 8.478673 21 H 1.100232 2.162030 2.756879 4.184497 5.190732 22 H 1.100277 2.162043 2.757033 4.184638 5.190919 6 7 8 9 10 6 C 0.000000 7 H 1.095827 0.000000 8 H 1.097810 1.768991 0.000000 9 H 1.097809 1.768991 1.767201 0.000000 10 H 2.159266 2.492502 3.085728 2.534155 0.000000 11 H 2.159267 2.492529 2.534134 3.085727 1.754088 12 H 2.767274 3.773788 2.594664 3.135473 3.071545 13 H 2.767265 3.773760 3.135522 2.594614 2.521536 14 H 4.198177 4.871587 4.771413 4.435159 2.549476 15 H 4.198194 4.871621 4.435180 4.771408 3.093965 16 H 5.218461 6.196217 5.156636 5.449690 4.744526 17 H 5.218407 6.196162 5.449663 5.156544 4.407365 18 C 7.582218 8.493751 7.723187 7.722718 6.533352 19 C 8.642470 9.590792 8.728506 8.727089 7.685446 20 H 9.583295 10.557120 9.617569 9.636327 8.710419 21 H 6.578143 7.339183 6.979169 6.755122 5.070510 22 H 6.578314 7.339382 6.755297 6.979290 5.363410 11 12 13 14 15 11 H 0.000000 12 H 2.521552 0.000000 13 H 3.071541 1.753728 0.000000 14 H 3.093939 3.073977 2.525339 0.000000 15 H 2.549497 2.525341 3.073988 1.751712 0.000000 16 H 4.407372 2.562016 3.106281 3.076018 2.525939 17 H 4.744495 3.106180 2.561972 2.526006 3.076004 18 C 6.533859 5.172947 5.172318 4.121615 4.122396 19 C 7.686997 6.152872 6.150947 5.295578 5.297803 20 H 8.689769 7.036813 7.062306 6.347808 6.319458 21 H 5.363211 4.723394 4.388300 2.521068 3.066843 22 H 5.070721 4.388408 4.723506 3.067024 2.521257 16 17 18 19 20 16 H 0.000000 17 H 1.759026 0.000000 18 C 2.735728 2.734563 0.000000 19 C 3.637753 3.634504 1.208233 0.000000 20 H 4.507572 4.547398 2.270830 1.066350 0.000000 21 H 3.066795 2.518541 2.098748 3.196162 4.240708 22 H 2.518423 3.066820 2.100090 3.199620 4.198197 21 22 21 H 0.000000 22 H 1.741051 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164433 -0.683139 0.001237 2 6 0 0.929911 0.234872 -0.002615 3 6 0 -0.378311 -0.546855 0.002278 4 6 0 -1.610391 0.352438 -0.001586 5 6 0 -2.922397 -0.425605 0.003301 6 6 0 -4.147734 0.478049 -0.000583 7 1 0 -5.070919 -0.112334 0.003039 8 1 0 -4.171775 1.133616 0.879668 9 1 0 -4.172884 1.124511 -0.887510 10 1 0 -2.954434 -1.097430 -0.870256 11 1 0 -2.953293 -1.088347 0.883808 12 1 0 -1.579356 1.025979 0.871778 13 1 0 -1.580509 1.016887 -0.881927 14 1 0 -0.407890 -1.219664 -0.870085 15 1 0 -0.406729 -1.210579 0.881603 16 1 0 0.979604 0.900908 0.873451 17 1 0 0.978409 0.891884 -0.885552 18 6 0 3.421545 0.035301 -0.005103 19 6 0 4.493979 0.591755 -0.013592 20 1 0 5.413501 1.121255 0.092290 21 1 0 2.109355 -1.358363 -0.865683 22 1 0 2.110706 -1.349217 0.875344 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8835697 0.5471283 0.5311432 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.1504555516 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.46D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001891 -0.000019 0.000451 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221298100 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0101 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001864511 -0.006909555 -0.008773522 2 6 0.002868769 0.001801262 0.005678180 3 6 -0.003164468 0.000765575 -0.002296777 4 6 0.003256894 -0.000116386 0.003256210 5 6 -0.003302615 -0.000005846 -0.003487768 6 6 0.003932627 -0.004346207 -0.001950879 7 1 0.000726661 -0.000618079 -0.000101778 8 1 -0.000756649 0.000472644 -0.000039088 9 1 -0.000705463 0.000537059 -0.000086798 10 1 0.001601379 0.000634483 0.000771540 11 1 0.000663545 -0.000606656 0.001653068 12 1 -0.001774874 -0.000450115 -0.000849905 13 1 -0.000921609 0.000694199 -0.001659749 14 1 0.001092650 -0.000208633 0.000805902 15 1 0.001063224 -0.000249216 0.000799746 16 1 -0.001675051 -0.001445192 -0.000628589 17 1 -0.000045083 0.000746142 -0.002203228 18 6 -0.003943322 0.007711251 0.005776251 19 6 0.003972443 0.001259472 -0.001043458 20 1 -0.001618588 -0.001486104 0.001250340 21 1 -0.000259602 -0.000030934 0.001885902 22 1 0.000853643 0.001850834 0.001244398 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773522 RMS 0.002596593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009308960 RMS 0.001697292 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.81D-04 DEPred=-1.17D-03 R=-3.25D-01 Trust test=-3.25D-01 RLast= 2.80D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56910. Iteration 1 RMS(Cart)= 0.02505624 RMS(Int)= 0.00081131 Iteration 2 RMS(Cart)= 0.00084831 RMS(Int)= 0.00004047 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00004040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90724 0.00371 0.00917 0.00000 0.00917 2.91641 R2 2.73621 0.00931 0.02481 0.00000 0.02481 2.76101 R3 2.07914 0.00014 -0.00239 0.00000 -0.00239 2.07675 R4 2.07922 -0.00002 -0.00244 0.00000 -0.00244 2.07679 R5 2.87994 0.00463 0.02128 0.00000 0.02128 2.90121 R6 2.08176 -0.00227 -0.00863 0.00000 -0.00863 2.07313 R7 2.08178 -0.00224 -0.00864 0.00000 -0.00864 2.07314 R8 2.88254 0.00458 0.02011 0.00000 0.02011 2.90265 R9 2.08262 -0.00084 -0.00385 0.00000 -0.00385 2.07877 R10 2.08260 -0.00082 -0.00384 0.00000 -0.00384 2.07876 R11 2.88252 0.00493 0.01909 0.00000 0.01909 2.90161 R12 2.08503 -0.00177 -0.00664 0.00000 -0.00664 2.07839 R13 2.08503 -0.00177 -0.00664 0.00000 -0.00664 2.07839 R14 2.87714 0.00503 0.02204 0.00000 0.02204 2.89918 R15 2.08340 -0.00172 -0.00663 0.00000 -0.00663 2.07677 R16 2.08340 -0.00171 -0.00663 0.00000 -0.00663 2.07677 R17 2.07081 0.00042 0.00020 0.00000 0.00020 2.07102 R18 2.07456 -0.00042 -0.00115 0.00000 -0.00115 2.07341 R19 2.07456 -0.00042 -0.00115 0.00000 -0.00115 2.07341 R20 2.28323 -0.00006 0.00030 0.00000 0.00030 2.28353 R21 2.01511 -0.00009 -0.00306 0.00000 -0.00306 2.01205 A1 1.98297 0.00133 -0.01149 0.00000 -0.01148 1.97149 A2 1.90082 0.00016 0.01060 0.00000 0.01074 1.91156 A3 1.90079 0.00052 0.01061 0.00000 0.01076 1.91155 A4 1.92253 -0.00120 -0.01737 0.00000 -0.01737 1.90516 A5 1.92437 -0.00176 -0.01842 0.00000 -0.01841 1.90596 A6 1.82555 0.00094 0.02861 0.00000 0.02890 1.85445 A7 1.96356 0.00136 0.00090 0.00000 0.00090 1.96446 A8 1.89925 -0.00014 0.00078 0.00000 0.00079 1.90004 A9 1.89923 -0.00014 0.00080 0.00000 0.00081 1.90003 A10 1.92441 -0.00078 -0.00651 0.00000 -0.00651 1.91790 A11 1.92440 -0.00075 -0.00650 0.00000 -0.00650 1.91790 A12 1.84919 0.00041 0.01124 0.00000 0.01125 1.86044 A13 1.97245 0.00259 0.00336 0.00000 0.00336 1.97581 A14 1.91097 -0.00078 -0.00344 0.00000 -0.00344 1.90753 A15 1.91094 -0.00075 -0.00342 0.00000 -0.00342 1.90752 A16 1.91371 -0.00107 -0.00698 0.00000 -0.00698 1.90673 A17 1.91373 -0.00109 -0.00700 0.00000 -0.00700 1.90674 A18 1.83715 0.00097 0.01852 0.00000 0.01851 1.85566 A19 1.97580 0.00279 0.00438 0.00000 0.00438 1.98018 A20 1.91258 -0.00102 -0.00594 0.00000 -0.00594 1.90664 A21 1.91260 -0.00102 -0.00595 0.00000 -0.00595 1.90665 A22 1.91031 -0.00093 -0.00454 0.00000 -0.00454 1.90577 A23 1.91030 -0.00092 -0.00453 0.00000 -0.00453 1.90577 A24 1.83712 0.00095 0.01753 0.00000 0.01752 1.85464 A25 1.97087 0.00251 0.00207 0.00000 0.00207 1.97295 A26 1.91058 -0.00092 -0.00471 0.00000 -0.00471 1.90587 A27 1.91058 -0.00092 -0.00471 0.00000 -0.00471 1.90587 A28 1.91375 -0.00080 -0.00350 0.00000 -0.00350 1.91025 A29 1.91375 -0.00080 -0.00350 0.00000 -0.00350 1.91025 A30 1.83971 0.00081 0.01521 0.00000 0.01520 1.85491 A31 1.93718 0.00168 0.00701 0.00000 0.00699 1.94417 A32 1.94981 -0.00118 -0.01052 0.00000 -0.01049 1.93932 A33 1.94981 -0.00118 -0.01052 0.00000 -0.01049 1.93932 A34 1.87614 -0.00010 0.00427 0.00000 0.00425 1.88040 A35 1.87614 -0.00010 0.00427 0.00000 0.00425 1.88040 A36 1.87093 0.00093 0.00633 0.00000 0.00639 1.87733 A37 3.17967 -0.00235 -0.03769 0.00000 -0.03769 3.14198 A38 3.05366 0.00318 0.08022 0.00000 0.08022 3.13388 A39 3.12316 0.00339 0.02076 0.00000 0.02076 3.14391 A40 3.01903 0.00255 0.07107 0.00000 0.07107 3.09010 D1 3.14023 0.00017 0.00076 0.00000 0.00076 3.14099 D2 -1.00505 -0.00002 -0.00637 0.00000 -0.00636 -1.01141 D3 1.00236 0.00031 0.00786 0.00000 0.00785 1.01021 D4 0.99038 0.00067 0.02324 0.00000 0.02316 1.01354 D5 3.12829 0.00049 0.01612 0.00000 0.01604 -3.13886 D6 -1.14750 0.00082 0.03034 0.00000 0.03026 -1.11724 D7 -0.99074 -0.00079 -0.02307 0.00000 -0.02299 -1.01373 D8 1.14716 -0.00098 -0.03019 0.00000 -0.03010 1.11706 D9 -3.12862 -0.00065 -0.01597 0.00000 -0.01589 3.13868 D10 -3.14152 -0.00001 -0.00004 0.00000 -0.00004 -3.14156 D11 -1.00284 -0.00016 -0.00922 0.00000 -0.00922 -1.01206 D12 1.00299 0.00014 0.00913 0.00000 0.00913 1.01212 D13 1.01800 -0.00021 0.00296 0.00000 0.00296 1.02097 D14 -3.12650 -0.00036 -0.00621 0.00000 -0.00621 -3.13272 D15 -1.12068 -0.00005 0.01214 0.00000 0.01214 -1.10854 D16 -1.01789 0.00021 -0.00302 0.00000 -0.00303 -1.02092 D17 1.12078 0.00006 -0.01220 0.00000 -0.01220 1.10858 D18 3.12661 0.00037 0.00615 0.00000 0.00615 3.13276 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.00380 -0.00001 -0.00719 0.00000 -0.00719 -1.01098 D21 1.00381 0.00000 0.00717 0.00000 0.00718 1.01099 D22 1.00446 -0.00002 0.00719 0.00000 0.00719 1.01165 D23 -3.14094 -0.00002 0.00001 0.00000 0.00001 -3.14093 D24 -1.13333 -0.00002 0.01437 0.00000 0.01437 -1.11896 D25 -1.00447 0.00003 -0.00718 0.00000 -0.00718 -1.01165 D26 1.13333 0.00002 -0.01436 0.00000 -0.01437 1.11896 D27 3.14093 0.00003 0.00000 0.00000 0.00000 3.14093 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.00425 0.00003 -0.00647 0.00000 -0.00647 -1.01072 D30 1.00423 -0.00003 0.00648 0.00000 0.00648 1.01071 D31 1.00253 0.00006 0.00796 0.00000 0.00796 1.01050 D32 3.13988 0.00009 0.00149 0.00000 0.00149 3.14137 D33 -1.13482 0.00003 0.01444 0.00000 0.01444 -1.12038 D34 -1.00254 -0.00006 -0.00796 0.00000 -0.00796 -1.01050 D35 1.13481 -0.00003 -0.01444 0.00000 -0.01444 1.12037 D36 -3.13989 -0.00009 -0.00148 0.00000 -0.00148 -3.14138 D37 3.14155 0.00000 0.00002 0.00000 0.00002 3.14158 D38 -1.04791 0.00022 0.00305 0.00000 0.00307 -1.04484 D39 1.04784 -0.00022 -0.00301 0.00000 -0.00303 1.04480 D40 1.00598 0.00003 0.00718 0.00000 0.00718 1.01316 D41 3.09970 0.00026 0.01021 0.00000 0.01023 3.10994 D42 -1.08774 -0.00019 0.00415 0.00000 0.00413 -1.08361 D43 -1.00605 -0.00003 -0.00714 0.00000 -0.00714 -1.01319 D44 1.08767 0.00019 -0.00411 0.00000 -0.00409 1.08358 D45 -3.09977 -0.00025 -0.01017 0.00000 -0.01020 -3.10996 Item Value Threshold Converged? Maximum Force 0.009309 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.103312 0.001800 NO RMS Displacement 0.024957 0.001200 NO Predicted change in Energy=-5.004081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004722 0.043860 0.068669 2 6 0 1.223455 -0.902005 0.026335 3 6 0 1.228459 -1.800683 -1.218400 4 6 0 2.435684 -2.748670 -1.275619 5 6 0 2.446419 -3.650281 -2.518455 6 6 0 3.655873 -4.592976 -2.565991 7 1 0 3.636606 -5.223065 -3.462479 8 1 0 4.596789 -4.028650 -2.574178 9 1 0 3.674956 -5.255829 -1.691854 10 1 0 1.520390 -4.241529 -2.544010 11 1 0 2.436087 -3.022517 -3.420431 12 1 0 3.362570 -2.157172 -1.250012 13 1 0 2.446251 -3.377013 -0.373002 14 1 0 0.301359 -2.392243 -1.243321 15 1 0 1.218193 -1.171713 -2.120821 16 1 0 2.140456 -0.300549 0.056079 17 1 0 1.224508 -1.519963 0.932793 18 6 0 -0.009230 0.902844 1.250476 19 6 0 -0.021516 1.611552 2.229145 20 1 0 -0.020668 2.261455 3.072520 21 1 0 -0.920766 -0.548171 0.042191 22 1 0 -0.005222 0.670705 -0.833961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543296 0.000000 3 C 2.560550 1.535256 0.000000 4 C 3.938897 2.564128 1.536016 0.000000 5 C 5.128526 3.940129 2.567992 1.535467 0.000000 6 C 6.463172 5.124459 3.937669 2.560349 1.534181 7 H 7.307537 6.055302 4.748448 3.513859 2.186636 8 H 6.682594 5.283745 4.260002 2.827540 2.184115 9 H 6.682571 5.283730 4.259992 2.827524 2.184114 10 H 5.242891 4.224602 2.792883 2.162223 1.098980 11 H 5.242902 4.224600 2.792881 2.162224 1.098979 12 H 4.225944 2.789322 2.163911 1.099838 2.162789 13 H 4.225933 2.789331 2.163915 1.099838 2.162786 14 H 2.782789 2.164046 1.100036 2.164122 2.794621 15 H 2.782803 2.164035 1.100033 2.164126 2.794629 16 H 2.163362 1.097053 2.169432 2.802476 4.235864 17 H 2.163360 1.097060 2.169436 2.802455 4.235851 18 C 1.461066 2.505098 3.864748 5.068758 6.400469 19 C 2.669457 3.566552 5.009126 6.110051 7.504485 20 H 3.733831 4.564490 6.039311 7.073990 8.502597 21 H 1.098968 2.173277 2.788735 4.224284 5.245754 22 H 1.098987 2.173286 2.788821 4.224358 5.245854 6 7 8 9 10 6 C 0.000000 7 H 1.095935 0.000000 8 H 1.097203 1.771343 0.000000 9 H 1.097203 1.771343 1.770378 0.000000 10 H 2.164321 2.507064 3.083903 2.529254 0.000000 11 H 2.164321 2.507076 2.529245 3.083903 1.758581 12 H 2.784057 3.790753 2.603679 3.145550 3.067997 13 H 2.784053 3.790741 3.145571 2.603657 2.513539 14 H 4.224386 4.905312 4.785365 4.447747 2.568596 15 H 4.224394 4.905326 4.447756 4.785363 3.113548 16 H 5.253253 6.232967 5.181752 5.474007 4.761960 17 H 5.253231 6.232945 5.473997 5.181714 4.425226 18 C 7.629052 8.545808 7.756483 7.756274 6.572856 19 C 8.660986 9.617090 8.729978 8.729206 7.708374 20 H 9.606924 10.587724 9.631798 9.636724 8.729781 21 H 6.641437 7.409925 7.028694 6.803647 5.127238 22 H 6.641527 7.410030 6.803734 7.028761 5.420498 11 12 13 14 15 11 H 0.000000 12 H 2.513546 0.000000 13 H 3.067995 1.759773 0.000000 14 H 3.113537 3.070230 2.515509 0.000000 15 H 2.568605 2.515510 3.070235 1.760762 0.000000 16 H 4.425227 2.578077 3.121258 3.073419 2.519601 17 H 4.761949 3.121215 2.578060 2.519633 3.073414 18 C 6.573082 5.194726 5.194444 4.144043 4.144393 19 C 7.709223 6.144904 6.143844 5.309674 5.310898 20 H 8.724358 7.046620 7.053342 6.355084 6.347614 21 H 5.420388 4.754539 4.417187 2.558659 3.105249 22 H 5.127349 4.417240 4.754600 3.105353 2.558761 16 17 18 19 20 16 H 0.000000 17 H 1.759136 0.000000 18 C 2.737862 2.737339 0.000000 19 C 3.612820 3.611023 1.208392 0.000000 20 H 4.509239 4.519736 2.272840 1.064734 0.000000 21 H 3.071252 2.517886 2.096734 3.202471 4.229311 22 H 2.517825 3.071267 2.097327 3.204383 4.217976 21 22 21 H 0.000000 22 H 1.758272 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179487 -0.706297 0.000527 2 6 0 0.945710 0.220825 -0.000246 3 6 0 -0.376816 -0.558878 0.000563 4 6 0 -1.615169 0.349871 -0.000236 5 6 0 -2.941271 -0.424152 0.000572 6 6 0 -4.171546 0.492438 -0.000232 7 1 0 -5.101762 -0.087020 0.000352 8 1 0 -4.181455 1.141492 0.884349 9 1 0 -4.181533 1.139832 -0.886029 10 1 0 -2.975487 -1.083346 -0.878092 11 1 0 -2.975392 -1.081676 0.880488 12 1 0 -1.581119 1.009714 0.879021 13 1 0 -1.581219 1.008039 -0.880752 14 1 0 -0.410445 -1.218410 -0.879190 15 1 0 -0.410341 -1.216733 0.881572 16 1 0 0.993466 0.875565 0.878708 17 1 0 0.993351 0.873934 -0.880427 18 6 0 3.443287 0.026862 -0.001048 19 6 0 4.488288 0.633632 -0.004554 20 1 0 5.411955 1.162398 0.025524 21 1 0 2.143972 -1.365668 -0.877937 22 1 0 2.144182 -1.363920 0.880333 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5849865 0.5428216 0.5264311 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.8145130863 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.19D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000820 -0.000008 0.000217 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001065 0.000011 -0.000235 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.222152164 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000674260 -0.000833818 0.000383597 2 6 -0.000611349 -0.000930610 -0.001906474 3 6 0.001183708 -0.000013884 0.001210242 4 6 -0.001278815 0.000321746 -0.000893707 5 6 0.001322873 -0.000284338 0.000988253 6 6 -0.000825726 0.000646930 0.000036847 7 1 0.000079226 -0.000039064 0.000028208 8 1 -0.000106006 -0.000168151 0.000011747 9 1 0.000079216 0.000077789 -0.000165490 10 1 -0.000180068 0.000056717 -0.000261860 11 1 -0.000259556 -0.000048271 -0.000187295 12 1 0.000158348 -0.000119319 0.000300626 13 1 0.000313339 0.000090964 0.000150979 14 1 -0.000118026 0.000151598 -0.000301550 15 1 -0.000319412 -0.000118030 -0.000118242 16 1 0.000325462 0.000002980 0.000255228 17 1 0.000276253 -0.000052262 0.000290117 18 6 -0.001052080 0.002523962 0.002201381 19 6 0.000661960 -0.000752134 -0.002305456 20 1 -0.000135382 0.000074869 0.001319662 21 1 -0.000056160 -0.000302245 -0.000627838 22 1 -0.000132064 -0.000285429 -0.000408977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523962 RMS 0.000756736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079260 RMS 0.000382789 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00265 0.02927 0.03346 0.03370 0.03383 Eigenvalues --- 0.03439 0.04184 0.04720 0.04724 0.04736 Eigenvalues --- 0.04920 0.05225 0.05378 0.05431 0.05749 Eigenvalues --- 0.08250 0.08350 0.08373 0.08415 0.08618 Eigenvalues --- 0.12161 0.12229 0.12247 0.12278 0.15664 Eigenvalues --- 0.16000 0.16006 0.16044 0.16217 0.21825 Eigenvalues --- 0.21911 0.21914 0.21986 0.23296 0.27536 Eigenvalues --- 0.28518 0.28519 0.28520 0.29097 0.29846 Eigenvalues --- 0.34188 0.34455 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34874 0.35606 1.04450 RFO step: Lambda=-4.23658987D-04 EMin= 2.36823850D-03 Quartic linear search produced a step of -0.00025. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.01367347 RMS(Int)= 0.00065073 Iteration 2 RMS(Cart)= 0.00082657 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91641 0.00030 0.00000 -0.00102 -0.00102 2.91538 R2 2.76101 0.00208 0.00000 0.00001 0.00001 2.76103 R3 2.07675 0.00023 0.00000 0.00052 0.00052 2.07727 R4 2.07679 0.00017 0.00000 0.00047 0.00047 2.07725 R5 2.90121 -0.00097 0.00000 -0.00460 -0.00460 2.89662 R6 2.07313 0.00027 0.00000 0.00158 0.00157 2.07470 R7 2.07314 0.00027 0.00000 0.00157 0.00157 2.07471 R8 2.90265 -0.00088 0.00000 -0.00430 -0.00430 2.89835 R9 2.07877 0.00002 0.00000 0.00051 0.00051 2.07927 R10 2.07876 0.00003 0.00000 0.00051 0.00051 2.07927 R11 2.90161 -0.00051 0.00000 -0.00361 -0.00360 2.89801 R12 2.07839 0.00008 0.00000 0.00100 0.00100 2.07939 R13 2.07839 0.00007 0.00000 0.00100 0.00100 2.07939 R14 2.89918 -0.00092 0.00000 -0.00464 -0.00464 2.89454 R15 2.07677 0.00013 0.00000 0.00107 0.00107 2.07784 R16 2.07677 0.00013 0.00000 0.00107 0.00107 2.07784 R17 2.07102 0.00000 0.00000 -0.00010 -0.00010 2.07091 R18 2.07341 -0.00018 0.00000 -0.00011 -0.00011 2.07330 R19 2.07341 -0.00018 0.00000 -0.00011 -0.00011 2.07330 R20 2.28353 -0.00120 0.00000 -0.00059 -0.00059 2.28294 R21 2.01205 0.00109 0.00000 0.00202 0.00202 2.01408 A1 1.97149 0.00086 0.00000 0.00352 0.00352 1.97501 A2 1.91156 -0.00049 0.00000 -0.00293 -0.00294 1.90861 A3 1.91155 -0.00039 0.00000 -0.00296 -0.00297 1.90858 A4 1.90516 0.00013 0.00000 0.00432 0.00431 1.90947 A5 1.90596 -0.00006 0.00000 0.00352 0.00352 1.90948 A6 1.85445 -0.00010 0.00001 -0.00602 -0.00604 1.84841 A7 1.96446 -0.00005 0.00000 -0.00025 -0.00025 1.96421 A8 1.90004 0.00007 0.00000 0.00027 0.00027 1.90031 A9 1.90003 0.00007 0.00000 0.00029 0.00029 1.90033 A10 1.91790 0.00003 0.00000 0.00109 0.00109 1.91899 A11 1.91790 0.00004 0.00000 0.00114 0.00114 1.91904 A12 1.86044 -0.00017 0.00000 -0.00269 -0.00269 1.85775 A13 1.97581 -0.00002 0.00000 -0.00061 -0.00061 1.97520 A14 1.90753 0.00004 0.00000 0.00079 0.00079 1.90832 A15 1.90752 0.00005 0.00000 0.00082 0.00082 1.90833 A16 1.90673 0.00006 0.00000 0.00142 0.00142 1.90814 A17 1.90674 0.00006 0.00000 0.00140 0.00140 1.90814 A18 1.85566 -0.00020 0.00000 -0.00406 -0.00405 1.85161 A19 1.98018 -0.00006 0.00000 -0.00088 -0.00087 1.97931 A20 1.90664 0.00007 0.00000 0.00126 0.00126 1.90790 A21 1.90665 0.00007 0.00000 0.00125 0.00125 1.90790 A22 1.90577 0.00006 0.00000 0.00100 0.00100 1.90677 A23 1.90577 0.00006 0.00000 0.00100 0.00100 1.90677 A24 1.85464 -0.00020 0.00000 -0.00386 -0.00385 1.85078 A25 1.97295 0.00018 0.00000 -0.00003 -0.00003 1.97292 A26 1.90587 -0.00001 0.00000 0.00091 0.00091 1.90678 A27 1.90587 -0.00001 0.00000 0.00091 0.00091 1.90678 A28 1.91025 -0.00002 0.00000 0.00067 0.00067 1.91092 A29 1.91025 -0.00002 0.00000 0.00067 0.00067 1.91092 A30 1.85491 -0.00013 0.00000 -0.00336 -0.00335 1.85156 A31 1.94417 0.00010 0.00000 -0.00102 -0.00102 1.94316 A32 1.93932 0.00008 0.00000 0.00166 0.00165 1.94098 A33 1.93932 0.00008 0.00000 0.00166 0.00165 1.94097 A34 1.88040 -0.00009 0.00000 -0.00068 -0.00068 1.87972 A35 1.88040 -0.00009 0.00000 -0.00068 -0.00068 1.87972 A36 1.87733 -0.00010 0.00000 -0.00106 -0.00106 1.87626 A37 3.14198 -0.00103 -0.00001 -0.00345 -0.00346 3.13852 A38 3.13388 0.00014 0.00002 0.00381 0.00382 3.13770 A39 3.14391 0.00103 0.00000 0.00558 0.00558 3.14949 A40 3.09010 0.00091 0.00001 0.12485 0.12486 3.21496 D1 3.14099 0.00006 0.00000 0.00064 0.00064 -3.14156 D2 -1.01141 0.00012 0.00000 0.00205 0.00204 -1.00936 D3 1.01021 -0.00001 0.00000 -0.00085 -0.00085 1.00936 D4 1.01354 -0.00034 0.00000 -0.00518 -0.00517 1.00837 D5 -3.13886 -0.00028 0.00000 -0.00378 -0.00377 3.14056 D6 -1.11724 -0.00040 0.00001 -0.00667 -0.00666 -1.12390 D7 -1.01373 0.00029 0.00000 0.00542 0.00541 -1.00832 D8 1.11706 0.00035 -0.00001 0.00683 0.00681 1.12387 D9 3.13868 0.00022 0.00000 0.00393 0.00392 -3.14059 D10 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D11 -1.01206 0.00009 0.00000 0.00190 0.00190 -1.01016 D12 1.01212 -0.00009 0.00000 -0.00206 -0.00206 1.01006 D13 1.02097 -0.00008 0.00000 -0.00103 -0.00103 1.01994 D14 -3.13272 0.00001 0.00000 0.00095 0.00095 -3.13177 D15 -1.10854 -0.00017 0.00000 -0.00301 -0.00301 -1.11154 D16 -1.02092 0.00008 0.00000 0.00093 0.00093 -1.01999 D17 1.10858 0.00017 0.00000 0.00291 0.00291 1.11149 D18 3.13276 -0.00001 0.00000 -0.00105 -0.00105 3.13172 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -1.01098 0.00008 0.00000 0.00160 0.00160 -1.00938 D21 1.01099 -0.00008 0.00000 -0.00162 -0.00162 1.00937 D22 1.01165 -0.00008 0.00000 -0.00164 -0.00164 1.01000 D23 -3.14093 0.00000 0.00000 -0.00003 -0.00003 -3.14096 D24 -1.11896 -0.00017 0.00000 -0.00325 -0.00325 -1.12221 D25 -1.01165 0.00009 0.00000 0.00164 0.00164 -1.01001 D26 1.11896 0.00017 0.00000 0.00325 0.00325 1.12221 D27 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D28 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D29 -1.01072 0.00009 0.00000 0.00150 0.00150 -1.00922 D30 1.01071 -0.00009 0.00000 -0.00149 -0.00149 1.00922 D31 1.01050 -0.00009 0.00000 -0.00175 -0.00175 1.00875 D32 3.14137 0.00000 0.00000 -0.00025 -0.00025 3.14112 D33 -1.12038 -0.00017 0.00000 -0.00325 -0.00325 -1.12362 D34 -1.01050 0.00009 0.00000 0.00175 0.00175 -1.00875 D35 1.12037 0.00017 0.00000 0.00325 0.00325 1.12362 D36 -3.14138 0.00000 0.00000 0.00025 0.00025 -3.14112 D37 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D38 -1.04484 0.00001 0.00000 -0.00042 -0.00042 -1.04526 D39 1.04480 -0.00001 0.00000 0.00044 0.00044 1.04525 D40 1.01316 -0.00009 0.00000 -0.00163 -0.00162 1.01154 D41 3.10994 -0.00009 0.00000 -0.00206 -0.00206 3.10788 D42 -1.08361 -0.00010 0.00000 -0.00119 -0.00119 -1.08480 D43 -1.01319 0.00009 0.00000 0.00165 0.00165 -1.01154 D44 1.08358 0.00010 0.00000 0.00122 0.00122 1.08480 D45 -3.10996 0.00009 0.00000 0.00208 0.00208 -3.10788 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.096722 0.001800 NO RMS Displacement 0.013671 0.001200 NO Predicted change in Energy=-1.386976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008704 0.046980 0.062179 2 6 0 1.227456 -0.898010 0.020566 3 6 0 1.229842 -1.799632 -1.219039 4 6 0 2.435935 -2.745447 -1.275019 5 6 0 2.443695 -3.650139 -2.513275 6 6 0 3.651453 -4.591018 -2.560725 7 1 0 3.629119 -5.223639 -3.455290 8 1 0 4.592991 -4.027941 -2.573801 9 1 0 3.674376 -5.251927 -1.685285 10 1 0 1.516953 -4.241437 -2.536045 11 1 0 2.429174 -3.025968 -3.418373 12 1 0 3.363592 -2.154065 -1.251980 13 1 0 2.450956 -3.370088 -0.369255 14 1 0 0.302102 -2.390787 -1.241411 15 1 0 1.214967 -1.174457 -2.124359 16 1 0 2.145034 -0.295783 0.047517 17 1 0 1.232029 -1.512196 0.930577 18 6 0 -0.007029 0.912989 1.238832 19 6 0 -0.017309 1.622673 2.216428 20 1 0 -0.029675 2.210272 3.105535 21 1 0 -0.914985 -0.548304 0.034465 22 1 0 -0.004006 0.665311 -0.846568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542755 0.000000 3 C 2.557865 1.532824 0.000000 4 C 3.934107 2.559685 1.533741 0.000000 5 C 5.121604 3.933675 2.563759 1.533560 0.000000 6 C 6.454477 5.116360 3.931432 2.556688 1.531726 7 H 7.297905 6.046539 4.741432 3.509801 2.183695 8 H 6.676006 5.277692 4.255762 2.825688 2.183087 9 H 6.676016 5.277683 4.255758 2.825685 2.183086 10 H 5.236038 4.218835 2.789148 2.161643 1.099547 11 H 5.236022 4.218843 2.789152 2.161645 1.099547 12 H 4.222190 2.785701 2.163238 1.100368 2.162247 13 H 4.222213 2.785693 2.163235 1.100368 2.162244 14 H 2.779953 2.162695 1.100303 2.163367 2.791062 15 H 2.779915 2.162703 1.100304 2.163366 2.791062 16 H 2.163702 1.097886 2.168709 2.799031 4.230668 17 H 2.163717 1.097892 2.168749 2.799098 4.230727 18 C 1.461072 2.507557 3.863844 5.066722 6.395818 19 C 2.669133 3.567224 5.006994 6.106478 7.498611 20 H 3.734076 4.556185 6.030560 7.058869 8.487226 21 H 1.099242 2.170839 2.781614 4.215549 5.233841 22 H 1.099234 2.170805 2.781557 4.215466 5.233762 6 7 8 9 10 6 C 0.000000 7 H 1.095881 0.000000 8 H 1.097142 1.770810 0.000000 9 H 1.097142 1.770809 1.769591 0.000000 10 H 2.163078 2.504192 3.083669 2.529695 0.000000 11 H 2.163078 2.504195 2.529695 3.083669 1.757275 12 H 2.781082 3.787791 2.601930 3.143419 3.068553 13 H 2.781079 3.787787 3.143422 2.601924 2.515271 14 H 4.218975 4.898505 4.781972 4.444702 2.564535 15 H 4.218977 4.898508 4.444706 4.781970 3.109187 16 H 5.246071 6.225426 5.176176 5.468532 4.757884 17 H 5.246137 6.225486 5.468611 5.176232 4.421245 18 C 7.623334 8.539002 7.753008 7.753025 6.568129 19 C 8.653956 9.609204 8.725284 8.724220 7.702450 20 H 9.587218 10.568549 9.619729 9.610222 8.708848 21 H 6.628040 7.395001 7.017744 6.792926 5.114790 22 H 6.627949 7.394915 6.792814 7.017667 5.407756 11 12 13 14 15 11 H 0.000000 12 H 2.515276 0.000000 13 H 3.068552 1.758072 0.000000 14 H 3.109189 3.070647 2.517392 0.000000 15 H 2.564539 2.517393 3.070644 1.758517 0.000000 16 H 4.421203 2.574255 3.117473 3.073561 2.520741 17 H 4.757944 3.117549 2.574318 2.520758 3.073597 18 C 6.568107 5.193463 5.193495 4.142717 4.142676 19 C 7.703643 6.141994 6.140501 5.307215 5.308943 20 H 8.719262 7.039151 7.026245 6.338435 6.352741 21 H 5.407801 4.747593 4.410785 2.550276 3.096658 22 H 5.114693 4.410664 4.747538 3.096666 2.550175 16 17 18 19 20 16 H 0.000000 17 H 1.758703 0.000000 18 C 2.740755 2.740768 0.000000 19 C 3.613914 3.611324 1.208077 0.000000 20 H 4.512333 4.492116 2.273332 1.065804 0.000000 21 H 3.070449 2.518288 2.100061 3.206232 4.221964 22 H 2.518226 3.070434 2.100058 3.209153 4.243428 21 22 21 H 0.000000 22 H 1.754698 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176293 -0.705732 -0.000016 2 6 0 0.943039 0.221182 0.003067 3 6 0 -0.377272 -0.557476 -0.001483 4 6 0 -1.613378 0.350485 0.001585 5 6 0 -2.937508 -0.423120 -0.002957 6 6 0 -4.166173 0.491513 0.000142 7 1 0 -5.095524 -0.089219 -0.003219 8 1 0 -4.178879 1.136165 0.887826 9 1 0 -4.177437 1.144097 -0.881747 10 1 0 -2.970946 -1.079352 -0.884572 11 1 0 -2.972375 -1.087228 0.872685 12 1 0 -1.580132 1.007564 0.883601 13 1 0 -1.578706 1.015439 -0.874453 14 1 0 -0.409958 -1.214180 -0.883718 15 1 0 -0.411384 -1.222058 0.874780 16 1 0 0.990593 0.872813 0.885376 17 1 0 0.992081 0.880671 -0.873309 18 6 0 3.442739 0.022845 0.004313 19 6 0 4.486661 0.630855 0.002573 20 1 0 5.395815 1.185391 -0.040615 21 1 0 2.135981 -1.362813 -0.880330 22 1 0 2.134462 -1.370601 0.874350 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5885296 0.5438576 0.5273961 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 336.0407267391 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.20D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001377 0.000015 0.000036 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.222151965 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000337189 -0.000142283 -0.001300069 2 6 0.000049342 -0.000064921 -0.000087754 3 6 0.000225355 0.000153518 0.000454496 4 6 -0.000357610 0.000160980 -0.000140288 5 6 0.000352612 -0.000186075 0.000105669 6 6 0.000048483 -0.000268524 -0.000318935 7 1 0.000186295 -0.000148291 -0.000010830 8 1 -0.000109109 -0.000024276 -0.000002791 9 1 -0.000035422 0.000076479 -0.000074899 10 1 0.000098935 0.000128464 -0.000037747 11 1 -0.000064441 -0.000092496 0.000123935 12 1 -0.000141872 -0.000121323 0.000047634 13 1 0.000046583 0.000126931 -0.000135631 14 1 0.000048126 0.000013772 -0.000071641 15 1 -0.000023812 -0.000082073 0.000011852 16 1 -0.000072953 -0.000215160 0.000075033 17 1 0.000155214 0.000097044 -0.000149720 18 6 -0.001035061 0.001254780 0.001733992 19 6 0.000230516 -0.001683305 0.000231512 20 1 0.000138819 0.001028248 -0.000378880 21 1 -0.000118816 -0.000018273 0.000126985 22 1 0.000041625 0.000006783 -0.000201924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733992 RMS 0.000441504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652588 RMS 0.000294827 Search for a local minimum. Step number 7 out of a maximum of 116 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 3 2 5 4 6 7 DE= 1.98D-07 DEPred=-1.39D-04 R=-1.43D-03 Trust test=-1.43D-03 RLast= 1.27D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01228 0.02708 0.03342 0.03364 0.03375 Eigenvalues --- 0.03434 0.03527 0.04715 0.04720 0.04733 Eigenvalues --- 0.05175 0.05378 0.05412 0.05691 0.06364 Eigenvalues --- 0.08251 0.08358 0.08377 0.08415 0.08518 Eigenvalues --- 0.12164 0.12235 0.12250 0.12279 0.15444 Eigenvalues --- 0.16000 0.16037 0.16044 0.16221 0.21396 Eigenvalues --- 0.21901 0.21909 0.21956 0.22880 0.27729 Eigenvalues --- 0.28518 0.28519 0.28521 0.29157 0.30699 Eigenvalues --- 0.34002 0.34534 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34815 0.34927 0.35554 1.04674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.02582769D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49997 0.50003 Iteration 1 RMS(Cart)= 0.00980675 RMS(Int)= 0.00028327 Iteration 2 RMS(Cart)= 0.00037059 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91538 0.00059 0.00051 0.00121 0.00173 2.91711 R2 2.76103 0.00165 -0.00001 0.00503 0.00502 2.76605 R3 2.07727 0.00011 -0.00026 0.00088 0.00062 2.07788 R4 2.07725 0.00017 -0.00023 0.00087 0.00064 2.07789 R5 2.89662 0.00020 0.00230 -0.00347 -0.00117 2.89545 R6 2.07470 -0.00019 -0.00079 0.00095 0.00017 2.07487 R7 2.07471 -0.00018 -0.00079 0.00097 0.00018 2.07490 R8 2.89835 0.00025 0.00215 -0.00307 -0.00092 2.89743 R9 2.07927 -0.00005 -0.00025 0.00039 0.00014 2.07941 R10 2.07927 -0.00006 -0.00026 0.00039 0.00013 2.07941 R11 2.89801 0.00048 0.00180 -0.00170 0.00010 2.89811 R12 2.07939 -0.00018 -0.00050 0.00048 -0.00002 2.07937 R13 2.07939 -0.00018 -0.00050 0.00048 -0.00002 2.07937 R14 2.89454 0.00031 0.00232 -0.00323 -0.00091 2.89363 R15 2.07784 -0.00015 -0.00054 0.00062 0.00008 2.07792 R16 2.07784 -0.00015 -0.00054 0.00062 0.00008 2.07792 R17 2.07091 0.00009 0.00005 0.00020 0.00025 2.07117 R18 2.07330 -0.00011 0.00006 -0.00032 -0.00026 2.07304 R19 2.07330 -0.00011 0.00006 -0.00032 -0.00026 2.07303 R20 2.28294 -0.00050 0.00030 -0.00091 -0.00061 2.28232 R21 2.01408 0.00025 -0.00101 0.00233 0.00132 2.01540 A1 1.97501 0.00041 -0.00176 0.00580 0.00404 1.97904 A2 1.90861 -0.00002 0.00147 -0.00316 -0.00169 1.90693 A3 1.90858 -0.00018 0.00149 -0.00326 -0.00177 1.90681 A4 1.90947 -0.00027 -0.00216 0.00270 0.00055 1.91002 A5 1.90948 -0.00001 -0.00176 0.00283 0.00107 1.91054 A6 1.84841 0.00005 0.00302 -0.00569 -0.00266 1.84575 A7 1.96421 0.00013 0.00013 0.00124 0.00136 1.96557 A8 1.90031 0.00003 -0.00014 0.00077 0.00063 1.90095 A9 1.90033 0.00002 -0.00015 0.00078 0.00063 1.90096 A10 1.91899 -0.00007 -0.00054 0.00048 -0.00006 1.91893 A11 1.91904 -0.00007 -0.00057 0.00053 -0.00005 1.91900 A12 1.85775 -0.00005 0.00135 -0.00409 -0.00274 1.85501 A13 1.97520 0.00045 0.00030 0.00204 0.00234 1.97754 A14 1.90832 -0.00010 -0.00040 0.00059 0.00019 1.90851 A15 1.90833 -0.00011 -0.00041 0.00059 0.00018 1.90851 A16 1.90814 -0.00016 -0.00071 0.00058 -0.00013 1.90801 A17 1.90814 -0.00015 -0.00070 0.00058 -0.00012 1.90802 A18 1.85161 0.00004 0.00203 -0.00482 -0.00280 1.84881 A19 1.97931 0.00049 0.00044 0.00196 0.00240 1.98171 A20 1.90790 -0.00014 -0.00063 0.00066 0.00003 1.90793 A21 1.90790 -0.00014 -0.00063 0.00065 0.00003 1.90792 A22 1.90677 -0.00014 -0.00050 0.00050 0.00000 1.90677 A23 1.90677 -0.00014 -0.00050 0.00050 -0.00001 1.90676 A24 1.85078 0.00004 0.00193 -0.00474 -0.00281 1.84797 A25 1.97292 0.00057 0.00001 0.00302 0.00303 1.97595 A26 1.90678 -0.00018 -0.00046 0.00018 -0.00028 1.90650 A27 1.90678 -0.00018 -0.00046 0.00018 -0.00028 1.90651 A28 1.91092 -0.00015 -0.00033 0.00027 -0.00006 1.91086 A29 1.91092 -0.00015 -0.00033 0.00027 -0.00007 1.91086 A30 1.85156 0.00005 0.00168 -0.00439 -0.00272 1.84884 A31 1.94316 0.00035 0.00051 0.00148 0.00199 1.94514 A32 1.94098 -0.00010 -0.00083 0.00089 0.00006 1.94103 A33 1.94097 -0.00010 -0.00083 0.00088 0.00006 1.94103 A34 1.87972 -0.00010 0.00034 -0.00108 -0.00074 1.87898 A35 1.87972 -0.00010 0.00034 -0.00108 -0.00074 1.87898 A36 1.87626 0.00005 0.00053 -0.00129 -0.00076 1.87550 A37 3.13852 -0.00087 0.00173 -0.02316 -0.02143 3.11709 A38 3.13770 0.00012 -0.00191 0.01660 0.01469 3.15239 A39 3.14949 -0.00101 -0.00279 0.00302 0.00022 3.14972 A40 3.21496 -0.00130 -0.06243 -0.02262 -0.08505 3.12991 D1 -3.14156 -0.00008 -0.00032 -0.00070 -0.00102 3.14061 D2 -1.00936 -0.00006 -0.00102 0.00128 0.00026 -1.00911 D3 1.00936 -0.00009 0.00042 -0.00274 -0.00231 1.00704 D4 1.00837 0.00000 0.00259 -0.00585 -0.00326 1.00511 D5 3.14056 0.00002 0.00188 -0.00387 -0.00198 3.13858 D6 -1.12390 -0.00001 0.00333 -0.00789 -0.00456 -1.12846 D7 -1.00832 0.00006 -0.00270 0.00454 0.00184 -1.00649 D8 1.12387 0.00008 -0.00341 0.00652 0.00311 1.12699 D9 -3.14059 0.00004 -0.00196 0.00250 0.00054 -3.14005 D10 3.14154 0.00000 0.00004 0.00007 0.00011 -3.14154 D11 -1.01016 0.00003 -0.00095 0.00263 0.00168 -1.00849 D12 1.01006 -0.00003 0.00103 -0.00249 -0.00146 1.00860 D13 1.01994 -0.00007 0.00051 -0.00210 -0.00159 1.01835 D14 -3.13177 -0.00004 -0.00047 0.00046 -0.00002 -3.13178 D15 -1.11154 -0.00010 0.00150 -0.00466 -0.00316 -1.11470 D16 -1.01999 0.00007 -0.00047 0.00228 0.00181 -1.01818 D17 1.11149 0.00010 -0.00145 0.00484 0.00338 1.11487 D18 3.13172 0.00004 0.00052 -0.00028 0.00024 3.13196 D19 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D20 -1.00938 0.00005 -0.00080 0.00247 0.00167 -1.00771 D21 1.00937 -0.00005 0.00081 -0.00247 -0.00166 1.00771 D22 1.01000 -0.00006 0.00082 -0.00257 -0.00175 1.00825 D23 -3.14096 -0.00001 0.00002 -0.00010 -0.00008 -3.14104 D24 -1.12221 -0.00012 0.00162 -0.00504 -0.00341 -1.12562 D25 -1.01001 0.00006 -0.00082 0.00256 0.00174 -1.00827 D26 1.12221 0.00012 -0.00162 0.00503 0.00341 1.12562 D27 3.14096 0.00001 -0.00002 0.00009 0.00008 3.14104 D28 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D29 -1.00922 0.00007 -0.00075 0.00253 0.00178 -1.00744 D30 1.00922 -0.00007 0.00075 -0.00252 -0.00177 1.00745 D31 1.00875 -0.00005 0.00087 -0.00255 -0.00168 1.00707 D32 3.14112 0.00002 0.00013 -0.00003 0.00010 3.14122 D33 -1.12362 -0.00012 0.00162 -0.00508 -0.00346 -1.12708 D34 -1.00875 0.00005 -0.00087 0.00256 0.00168 -1.00707 D35 1.12362 0.00012 -0.00162 0.00508 0.00346 1.12708 D36 -3.14112 -0.00002 -0.00013 0.00003 -0.00010 -3.14122 D37 3.14159 0.00000 -0.00001 -0.00006 -0.00006 3.14152 D38 -1.04526 0.00004 0.00021 0.00017 0.00038 -1.04488 D39 1.04525 -0.00004 -0.00022 -0.00028 -0.00051 1.04474 D40 1.01154 -0.00005 0.00081 -0.00254 -0.00173 1.00981 D41 3.10788 -0.00001 0.00103 -0.00231 -0.00129 3.10659 D42 -1.08480 -0.00009 0.00060 -0.00277 -0.00217 -1.08697 D43 -1.01154 0.00005 -0.00082 0.00243 0.00161 -1.00993 D44 1.08480 0.00009 -0.00061 0.00266 0.00205 1.08685 D45 -3.10788 0.00001 -0.00104 0.00221 0.00117 -3.10672 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.065455 0.001800 NO RMS Displacement 0.009716 0.001200 NO Predicted change in Energy=-7.568718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003818 0.043911 0.065521 2 6 0 1.223224 -0.901721 0.023812 3 6 0 1.229805 -1.800458 -1.217107 4 6 0 2.434900 -2.746680 -1.274390 5 6 0 2.446933 -3.648924 -2.514461 6 6 0 3.653364 -4.590609 -2.564028 7 1 0 3.633096 -5.221080 -3.460324 8 1 0 4.595432 -4.028623 -2.573749 9 1 0 3.675029 -5.254255 -1.690805 10 1 0 1.519588 -4.239154 -2.542012 11 1 0 2.433090 -3.022712 -3.418211 12 1 0 3.362974 -2.156189 -1.246359 13 1 0 2.449137 -3.373092 -0.369851 14 1 0 0.301670 -2.390914 -1.244565 15 1 0 1.215806 -1.173597 -2.121360 16 1 0 2.141293 -0.300318 0.055607 17 1 0 1.227142 -1.517837 0.932638 18 6 0 -0.020001 0.909757 1.245457 19 6 0 -0.011307 1.614955 2.225910 20 1 0 -0.014105 2.244910 3.086479 21 1 0 -0.919161 -0.552710 0.030809 22 1 0 -0.006352 0.662727 -0.843338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543668 0.000000 3 C 2.559273 1.532205 0.000000 4 C 3.936105 2.560735 1.533255 0.000000 5 C 5.124662 3.935406 2.565416 1.533612 0.000000 6 C 6.458521 5.119609 3.933545 2.558885 1.531243 7 H 7.302285 6.050086 4.744311 3.512354 2.184791 8 H 6.680883 5.281726 4.258244 2.828358 2.182598 9 H 6.680797 5.281649 4.258195 2.828295 2.182595 10 H 5.238457 4.220159 2.790445 2.161513 1.099590 11 H 5.238504 4.220178 2.790458 2.161519 1.099589 12 H 4.224382 2.786675 2.162825 1.100358 2.162285 13 H 4.224339 2.786666 2.162820 1.100357 2.162277 14 H 2.780902 2.162346 1.100375 2.162898 2.792378 15 H 2.780952 2.162345 1.100375 2.162900 2.792390 16 H 2.165038 1.097974 2.168186 2.799961 4.232237 17 H 2.165056 1.097988 2.168244 2.799948 4.232247 18 C 1.463730 2.513857 3.869303 5.074023 6.403462 19 C 2.671270 3.564682 5.005973 6.104088 7.498165 20 H 3.737767 4.562039 6.035989 7.066171 8.494970 21 H 1.099569 2.170638 2.780688 4.215065 5.234074 22 H 1.099573 2.170554 2.781199 4.215397 5.234653 6 7 8 9 10 6 C 0.000000 7 H 1.096016 0.000000 8 H 1.097003 1.770327 0.000000 9 H 1.097002 1.770327 1.768872 0.000000 10 H 2.162639 2.504873 3.083204 2.530003 0.000000 11 H 2.162638 2.504917 2.529960 3.083202 1.755546 12 H 2.783340 3.790536 2.605173 3.145302 3.068474 13 H 2.783329 3.790493 3.145389 2.605092 2.516428 14 H 4.220603 4.900798 4.783848 4.447179 2.565674 15 H 4.220618 4.900839 4.447212 4.783819 3.109159 16 H 5.249328 6.229056 5.180402 5.472092 4.759051 17 H 5.249300 6.229023 5.472127 5.180292 4.423153 18 C 7.632812 8.548488 7.763772 7.763371 6.574690 19 C 8.653458 9.609698 8.724032 8.724435 7.703720 20 H 9.597025 10.578455 9.625135 9.626507 8.722110 21 H 6.629162 7.396264 7.019717 6.795224 5.114369 22 H 6.629618 7.396849 6.795550 7.020075 5.407626 11 12 13 14 15 11 H 0.000000 12 H 2.516444 0.000000 13 H 3.068472 1.756194 0.000000 14 H 3.109156 3.070290 2.518215 0.000000 15 H 2.565702 2.518223 3.070287 1.756779 0.000000 16 H 4.423119 2.575243 3.117326 3.073313 2.521572 17 H 4.759080 3.117258 2.575213 2.521700 3.073358 18 C 6.575087 5.201317 5.200833 4.147061 4.147655 19 C 7.703189 6.137096 6.137782 5.309345 5.308539 20 H 8.720527 7.039021 7.041003 6.352049 6.349839 21 H 5.406869 4.747524 4.411407 2.548726 3.094417 22 H 5.115008 4.411471 4.747783 3.095252 2.549333 16 17 18 19 20 16 H 0.000000 17 H 1.757046 0.000000 18 C 2.747948 2.747078 0.000000 19 C 3.607239 3.608420 1.207753 0.000000 20 H 4.506674 4.509766 2.274209 1.066504 0.000000 21 H 3.070944 2.520194 2.103015 3.215811 4.240627 22 H 2.519511 3.070905 2.103396 3.213572 4.236369 21 22 21 H 0.000000 22 H 1.753465 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177549 -0.708002 0.000079 2 6 0 0.943761 0.219726 -0.000602 3 6 0 -0.377239 -0.556553 0.000411 4 6 0 -1.613649 0.350179 -0.000329 5 6 0 -2.939087 -0.421300 0.000663 6 6 0 -4.168638 0.491338 -0.000097 7 1 0 -5.098447 -0.088924 0.000570 8 1 0 -4.181252 1.141070 0.883704 9 1 0 -4.181439 1.139336 -0.885167 10 1 0 -2.973384 -1.083598 -0.876424 11 1 0 -2.973130 -1.081792 0.879121 12 1 0 -1.579221 1.013321 0.877078 13 1 0 -1.579492 1.011507 -0.879114 14 1 0 -0.411305 -1.219355 -0.877290 15 1 0 -0.411022 -1.217542 0.879488 16 1 0 0.992430 0.877367 0.877286 17 1 0 0.992138 0.875715 -0.879759 18 6 0 3.449391 0.016511 -0.002198 19 6 0 4.483537 0.640368 0.000830 20 1 0 5.403675 1.179584 0.005677 21 1 0 2.132874 -1.371524 -0.875589 22 1 0 2.133820 -1.368778 0.877874 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5605315 0.5433775 0.5268553 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.9141343491 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.20D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001410 -0.000018 -0.000010 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.222206861 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000574556 -0.000331979 -0.000614878 2 6 0.000368005 0.000363203 0.000924253 3 6 -0.000537325 0.000126357 -0.000379041 4 6 0.000442198 -0.000031136 0.000412729 5 6 -0.000458423 0.000039725 -0.000421861 6 6 0.000375298 -0.000323026 -0.000058249 7 1 -0.000015003 0.000019151 0.000010283 8 1 -0.000016462 0.000063575 -0.000006654 9 1 -0.000056590 0.000008702 0.000032225 10 1 0.000108990 0.000036479 0.000107635 11 1 0.000078885 -0.000002158 0.000135232 12 1 -0.000119117 -0.000007556 -0.000111619 13 1 -0.000107137 0.000009106 -0.000121884 14 1 0.000065097 -0.000067799 0.000085140 15 1 0.000121638 0.000010004 0.000026480 16 1 -0.000169321 -0.000073350 -0.000052336 17 1 -0.000050585 0.000075075 -0.000181277 18 6 0.000770634 -0.000332031 -0.000328753 19 6 -0.000345236 0.000436733 0.000223320 20 1 0.000018866 -0.000299625 -0.000175818 21 1 0.000018911 0.000047226 0.000243577 22 1 0.000081234 0.000233323 0.000251495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924253 RMS 0.000277818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694332 RMS 0.000134827 Search for a local minimum. Step number 8 out of a maximum of 116 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 3 2 5 4 6 7 8 DE= -5.49D-05 DEPred=-7.57D-05 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.0607D-01 2.7183D-01 Trust test= 7.25D-01 RLast= 9.06D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01294 0.03290 0.03323 0.03346 0.03354 Eigenvalues --- 0.03420 0.03953 0.04707 0.04712 0.04727 Eigenvalues --- 0.05149 0.05364 0.05412 0.05958 0.06398 Eigenvalues --- 0.08273 0.08392 0.08409 0.08444 0.09084 Eigenvalues --- 0.12178 0.12260 0.12271 0.12300 0.15582 Eigenvalues --- 0.16000 0.16026 0.16082 0.16224 0.21574 Eigenvalues --- 0.21898 0.21910 0.22412 0.22871 0.27842 Eigenvalues --- 0.28497 0.28518 0.28519 0.30179 0.30856 Eigenvalues --- 0.34142 0.34649 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34820 0.34906 0.35768 1.04676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.38411109D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.61593 0.19159 0.19248 Iteration 1 RMS(Cart)= 0.00209875 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91711 -0.00014 -0.00047 0.00026 -0.00021 2.91690 R2 2.76605 -0.00035 -0.00193 0.00190 -0.00004 2.76601 R3 2.07788 -0.00005 -0.00034 0.00004 -0.00030 2.07758 R4 2.07789 -0.00008 -0.00034 0.00000 -0.00034 2.07756 R5 2.89545 0.00030 0.00133 0.00017 0.00150 2.89695 R6 2.07487 -0.00018 -0.00037 -0.00029 -0.00066 2.07421 R7 2.07490 -0.00019 -0.00037 -0.00030 -0.00067 2.07422 R8 2.89743 0.00030 0.00118 0.00024 0.00142 2.89886 R9 2.07941 -0.00002 -0.00015 -0.00009 -0.00024 2.07917 R10 2.07941 -0.00002 -0.00015 -0.00009 -0.00023 2.07917 R11 2.89811 0.00026 0.00066 0.00054 0.00120 2.89931 R12 2.07937 -0.00011 -0.00019 -0.00028 -0.00046 2.07891 R13 2.07937 -0.00011 -0.00018 -0.00028 -0.00046 2.07891 R14 2.89363 0.00037 0.00124 0.00041 0.00165 2.89528 R15 2.07792 -0.00011 -0.00024 -0.00024 -0.00048 2.07745 R16 2.07792 -0.00011 -0.00024 -0.00024 -0.00048 2.07745 R17 2.07117 -0.00002 -0.00008 -0.00001 -0.00009 2.07108 R18 2.07304 0.00002 0.00012 -0.00015 -0.00003 2.07301 R19 2.07303 0.00002 0.00012 -0.00015 -0.00002 2.07301 R20 2.28232 0.00012 0.00035 -0.00028 0.00007 2.28239 R21 2.01540 -0.00032 -0.00090 0.00022 -0.00068 2.01472 A1 1.97904 -0.00046 -0.00223 -0.00050 -0.00273 1.97632 A2 1.90693 0.00016 0.00121 0.00020 0.00142 1.90835 A3 1.90681 0.00025 0.00125 0.00029 0.00155 1.90835 A4 1.91002 0.00006 -0.00104 -0.00004 -0.00108 1.90893 A5 1.91054 -0.00006 -0.00109 -0.00070 -0.00178 1.90876 A6 1.84575 0.00008 0.00218 0.00084 0.00303 1.84878 A7 1.96557 -0.00022 -0.00047 -0.00059 -0.00106 1.96451 A8 1.90095 0.00006 -0.00030 0.00037 0.00007 1.90102 A9 1.90096 0.00007 -0.00030 0.00043 0.00013 1.90109 A10 1.91893 0.00006 -0.00019 0.00006 -0.00013 1.91880 A11 1.91900 0.00005 -0.00020 0.00003 -0.00017 1.91883 A12 1.85501 0.00000 0.00157 -0.00027 0.00130 1.85631 A13 1.97754 0.00001 -0.00078 0.00033 -0.00045 1.97709 A14 1.90851 0.00000 -0.00023 0.00014 -0.00009 1.90842 A15 1.90851 0.00000 -0.00023 0.00013 -0.00010 1.90842 A16 1.90801 -0.00004 -0.00022 -0.00028 -0.00050 1.90752 A17 1.90802 -0.00004 -0.00022 -0.00029 -0.00051 1.90751 A18 1.84881 0.00007 0.00185 -0.00006 0.00180 1.85061 A19 1.98171 0.00004 -0.00075 0.00039 -0.00036 1.98134 A20 1.90793 -0.00002 -0.00025 -0.00007 -0.00032 1.90761 A21 1.90792 -0.00002 -0.00025 -0.00007 -0.00032 1.90761 A22 1.90677 -0.00003 -0.00019 -0.00013 -0.00032 1.90645 A23 1.90676 -0.00003 -0.00019 -0.00012 -0.00031 1.90645 A24 1.84797 0.00007 0.00182 -0.00003 0.00179 1.84976 A25 1.97595 0.00002 -0.00116 0.00064 -0.00051 1.97543 A26 1.90650 -0.00004 -0.00007 -0.00030 -0.00037 1.90613 A27 1.90651 -0.00004 -0.00007 -0.00031 -0.00037 1.90613 A28 1.91086 0.00000 -0.00010 0.00001 -0.00010 1.91076 A29 1.91086 0.00000 -0.00010 0.00000 -0.00010 1.91076 A30 1.84884 0.00006 0.00169 -0.00010 0.00159 1.85043 A31 1.94514 0.00000 -0.00057 0.00053 -0.00004 1.94510 A32 1.94103 -0.00007 -0.00034 -0.00038 -0.00072 1.94032 A33 1.94103 -0.00007 -0.00034 -0.00038 -0.00072 1.94031 A34 1.87898 0.00004 0.00042 0.00005 0.00047 1.87944 A35 1.87898 0.00004 0.00042 0.00005 0.00047 1.87944 A36 1.87550 0.00007 0.00050 0.00014 0.00063 1.87613 A37 3.11709 0.00069 0.00890 0.00128 0.01018 3.12727 A38 3.15239 -0.00007 -0.00638 -0.00058 -0.00696 3.14543 A39 3.14972 0.00014 -0.00116 0.00148 0.00031 3.15003 A40 3.12991 0.00016 0.00863 0.00020 0.00883 3.13874 D1 3.14061 0.00003 0.00027 0.00073 0.00100 -3.14158 D2 -1.00911 0.00000 -0.00049 0.00067 0.00018 -1.00893 D3 1.00704 0.00007 0.00105 0.00078 0.00183 1.00887 D4 1.00511 0.00015 0.00225 0.00098 0.00323 1.00833 D5 3.13858 0.00012 0.00149 0.00092 0.00240 3.14098 D6 -1.12846 0.00018 0.00303 0.00103 0.00406 -1.12440 D7 -1.00649 -0.00017 -0.00175 -0.00030 -0.00204 -1.00853 D8 1.12699 -0.00021 -0.00251 -0.00036 -0.00286 1.12412 D9 -3.14005 -0.00014 -0.00096 -0.00025 -0.00121 -3.14126 D10 -3.14154 0.00000 -0.00003 -0.00019 -0.00021 3.14144 D11 -1.00849 -0.00004 -0.00101 -0.00022 -0.00122 -1.00971 D12 1.00860 0.00004 0.00096 -0.00014 0.00082 1.00942 D13 1.01835 0.00003 0.00081 -0.00029 0.00051 1.01887 D14 -3.13178 -0.00001 -0.00018 -0.00032 -0.00050 -3.13228 D15 -1.11470 0.00007 0.00179 -0.00024 0.00155 -1.11316 D16 -1.01818 -0.00003 -0.00088 -0.00001 -0.00089 -1.01906 D17 1.11487 -0.00007 -0.00186 -0.00004 -0.00190 1.11297 D18 3.13196 0.00001 0.00011 0.00004 0.00014 3.13210 D19 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D20 -1.00771 -0.00003 -0.00095 0.00008 -0.00086 -1.00858 D21 1.00771 0.00003 0.00095 -0.00003 0.00092 1.00863 D22 1.00825 0.00002 0.00099 -0.00017 0.00082 1.00907 D23 -3.14104 -0.00001 0.00004 -0.00012 -0.00008 -3.14112 D24 -1.12562 0.00005 0.00194 -0.00023 0.00171 -1.12392 D25 -1.00827 -0.00002 -0.00098 0.00021 -0.00077 -1.00904 D26 1.12562 -0.00005 -0.00193 0.00027 -0.00167 1.12395 D27 3.14104 0.00001 -0.00004 0.00015 0.00012 3.14116 D28 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D29 -1.00744 -0.00002 -0.00097 0.00022 -0.00075 -1.00819 D30 1.00745 0.00002 0.00097 -0.00023 0.00074 1.00819 D31 1.00707 0.00003 0.00098 -0.00009 0.00089 1.00796 D32 3.14122 0.00001 0.00001 0.00013 0.00015 3.14136 D33 -1.12708 0.00004 0.00195 -0.00032 0.00163 -1.12545 D34 -1.00707 -0.00003 -0.00098 0.00008 -0.00090 -1.00797 D35 1.12708 -0.00004 -0.00195 0.00031 -0.00164 1.12544 D36 -3.14122 -0.00001 -0.00001 -0.00014 -0.00015 -3.14137 D37 3.14152 0.00000 0.00002 0.00004 0.00006 3.14159 D38 -1.04488 0.00000 -0.00006 0.00021 0.00014 -1.04473 D39 1.04474 0.00000 0.00011 -0.00013 -0.00002 1.04473 D40 1.00981 0.00004 0.00098 -0.00002 0.00096 1.01077 D41 3.10659 0.00004 0.00089 0.00015 0.00104 3.10763 D42 -1.08697 0.00003 0.00106 -0.00019 0.00088 -1.08610 D43 -1.00993 -0.00003 -0.00094 0.00009 -0.00084 -1.01077 D44 1.08685 -0.00003 -0.00102 0.00026 -0.00076 1.08609 D45 -3.10672 -0.00004 -0.00085 -0.00007 -0.00092 -3.10764 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.010711 0.001800 NO RMS Displacement 0.002101 0.001200 NO Predicted change in Energy=-9.199026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004771 0.044531 0.065143 2 6 0 1.224232 -0.900886 0.024248 3 6 0 1.229728 -1.800249 -1.217205 4 6 0 2.435401 -2.746944 -1.274670 5 6 0 2.446486 -3.649743 -2.515133 6 6 0 3.653678 -4.591875 -2.564694 7 1 0 3.633203 -5.222626 -3.460731 8 1 0 4.595278 -4.029139 -2.574752 9 1 0 3.675011 -5.254806 -1.690936 10 1 0 1.519460 -4.240068 -2.541241 11 1 0 2.432934 -3.023451 -3.418525 12 1 0 3.363080 -2.156221 -1.248118 13 1 0 2.449188 -3.373385 -0.370442 14 1 0 0.301993 -2.391161 -1.243278 15 1 0 1.216284 -1.173468 -2.121371 16 1 0 2.141963 -0.299545 0.054894 17 1 0 1.227757 -1.516848 0.932748 18 6 0 -0.015232 0.910450 1.245073 19 6 0 -0.015613 1.616790 2.224788 20 1 0 -0.019773 2.242188 3.088225 21 1 0 -0.918845 -0.551014 0.034116 22 1 0 -0.005609 0.664860 -0.842465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543559 0.000000 3 C 2.558936 1.533001 0.000000 4 C 3.936419 2.561650 1.534009 0.000000 5 C 5.125179 3.936822 2.566270 1.534247 0.000000 6 C 6.459631 5.121350 3.935027 2.559713 1.532117 7 H 7.303441 6.051913 4.745816 3.513203 2.185501 8 H 6.681062 5.282491 4.258851 2.828304 2.182843 9 H 6.681127 5.282498 4.258849 2.828300 2.182843 10 H 5.238827 4.221259 2.791009 2.161613 1.099338 11 H 5.238743 4.221246 2.791009 2.161614 1.099338 12 H 4.224478 2.787374 2.163069 1.100112 2.162424 13 H 4.224579 2.787391 2.163065 1.100112 2.162424 14 H 2.780809 2.162884 1.100249 2.163100 2.792937 15 H 2.780671 2.162879 1.100250 2.163094 2.792916 16 H 2.164737 1.097625 2.168530 2.800644 4.233391 17 H 2.164795 1.097631 2.168552 2.800756 4.233488 18 C 1.463711 2.511498 3.867897 5.072597 6.402699 19 C 2.671419 3.566271 5.007429 6.107033 7.501010 20 H 3.737556 4.562283 6.036496 7.067827 8.496759 21 H 1.099410 2.171472 2.782582 4.217345 5.237007 22 H 1.099395 2.171466 2.782670 4.217314 5.237020 6 7 8 9 10 6 C 0.000000 7 H 1.095969 0.000000 8 H 1.096989 1.770582 0.000000 9 H 1.096989 1.770582 1.769261 0.000000 10 H 2.163147 2.505752 3.083225 2.529647 0.000000 11 H 2.163146 2.505754 2.529643 3.083224 1.756195 12 H 2.783923 3.790971 2.605012 3.145571 3.068146 13 H 2.783927 3.790972 3.145583 2.605012 2.515532 14 H 4.221739 4.902169 4.784151 4.447259 2.566202 15 H 4.221721 4.902149 4.447248 4.784134 3.110023 16 H 5.250869 6.230581 5.181087 5.472912 4.759743 17 H 5.250998 6.230700 5.473058 5.181226 4.423756 18 C 7.632221 8.548116 7.761920 7.761986 6.574138 19 C 8.657387 9.613355 8.727681 8.727682 7.705470 20 H 9.599696 10.580951 9.627957 9.627915 8.722372 21 H 6.632522 7.399937 7.022044 6.797425 5.117316 22 H 6.632474 7.399916 6.797250 7.022059 5.410175 11 12 13 14 15 11 H 0.000000 12 H 2.515536 0.000000 13 H 3.068147 1.756987 0.000000 14 H 3.110048 3.070094 2.517351 0.000000 15 H 2.566180 2.517362 3.070088 1.757768 0.000000 16 H 4.423682 2.576085 3.118299 3.073369 2.521261 17 H 4.759819 3.118426 2.576224 2.521220 3.073383 18 C 6.574057 5.199372 5.199471 4.146463 4.146359 19 C 7.705465 6.141031 6.141036 5.309616 5.309634 20 H 8.722415 7.042271 7.042217 6.350857 6.350940 21 H 5.410000 4.749285 4.412833 2.551141 3.097152 22 H 5.117246 4.412609 4.749343 3.097504 2.551092 16 17 18 19 20 16 H 0.000000 17 H 1.757335 0.000000 18 C 2.744832 2.744876 0.000000 19 C 3.610528 3.610405 1.207791 0.000000 20 H 4.509391 4.509187 2.273930 1.066145 0.000000 21 H 3.071191 2.519578 2.102096 3.211580 4.235315 22 H 2.519404 3.071225 2.101957 3.211590 4.235386 21 22 21 H 0.000000 22 H 1.755205 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177527 -0.707493 0.000071 2 6 0 0.944276 0.220765 -0.000034 3 6 0 -0.376961 -0.556683 -0.000114 4 6 0 -1.614095 0.350334 0.000000 5 6 0 -2.939700 -0.422120 -0.000048 6 6 0 -4.169937 0.491061 0.000068 7 1 0 -5.099695 -0.089195 0.000027 8 1 0 -4.181898 1.139564 0.884764 9 1 0 -4.181931 1.139743 -0.884497 10 1 0 -2.973514 -1.082599 -0.878209 11 1 0 -2.973478 -1.082771 0.877986 12 1 0 -1.580040 1.011567 0.878555 13 1 0 -1.580073 1.011732 -0.878432 14 1 0 -0.410867 -1.217621 -0.879068 15 1 0 -0.410854 -1.217808 0.878701 16 1 0 0.992517 0.876781 0.878656 17 1 0 0.992617 0.876844 -0.878679 18 6 0 3.447726 0.019863 0.000166 19 6 0 4.486229 0.636522 -0.000074 20 1 0 5.405222 1.177001 -0.000273 21 1 0 2.135811 -1.368458 -0.877475 22 1 0 2.135796 -1.368282 0.877730 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5756357 0.5431275 0.5266671 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.8765061790 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000004 -0.000001 Ang= -0.03 deg. 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) = -313.222215954 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000011793 0.000007099 -0.000000263 2 6 -0.000007707 0.000011634 -0.000000900 3 6 0.000026956 0.000001163 0.000027808 4 6 -0.000022552 -0.000000526 -0.000021690 5 6 0.000029463 -0.000020219 0.000002941 6 6 -0.000023509 0.000021455 0.000005792 7 1 -0.000006263 0.000006622 0.000002612 8 1 0.000008528 0.000002027 -0.000000863 9 1 0.000001991 -0.000006630 0.000005336 10 1 -0.000010334 0.000000491 0.000000725 11 1 -0.000004788 0.000008156 -0.000004579 12 1 0.000009657 0.000001999 0.000001782 13 1 0.000004618 -0.000006026 0.000007438 14 1 -0.000011734 -0.000005590 -0.000003586 15 1 -0.000003062 0.000005652 -0.000011075 16 1 0.000002261 -0.000002521 0.000006731 17 1 0.000001101 0.000006655 -0.000000844 18 6 -0.000045717 -0.000065623 -0.000079657 19 6 0.000004547 0.000023768 0.000029327 20 1 0.000010765 -0.000022998 -0.000028664 21 1 0.000011923 0.000021739 0.000041009 22 1 0.000012063 0.000011673 0.000020619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079657 RMS 0.000019454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101495 RMS 0.000014841 Search for a local minimum. Step number 9 out of a maximum of 116 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 3 2 5 4 6 7 8 9 DE= -9.09D-06 DEPred=-9.20D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.7838D-01 5.7246D-02 Trust test= 9.89D-01 RLast= 1.91D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01292 0.03329 0.03352 0.03360 0.03381 Eigenvalues --- 0.03430 0.04139 0.04711 0.04716 0.04730 Eigenvalues --- 0.05169 0.05367 0.05419 0.05751 0.06408 Eigenvalues --- 0.08265 0.08375 0.08396 0.08437 0.09640 Eigenvalues --- 0.12170 0.12253 0.12265 0.12294 0.15669 Eigenvalues --- 0.16000 0.16044 0.16097 0.16239 0.21651 Eigenvalues --- 0.21867 0.21913 0.22586 0.23201 0.28004 Eigenvalues --- 0.28492 0.28519 0.28523 0.30010 0.30949 Eigenvalues --- 0.34139 0.34618 0.34801 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34828 0.34951 0.35754 1.04567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.46594836D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87840 0.07249 0.02402 0.02509 Iteration 1 RMS(Cart)= 0.00028834 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91690 -0.00002 -0.00003 -0.00003 -0.00007 2.91683 R2 2.76601 -0.00010 -0.00024 -0.00008 -0.00032 2.76569 R3 2.07758 -0.00002 -0.00001 -0.00005 -0.00005 2.07753 R4 2.07756 -0.00001 0.00000 -0.00002 -0.00002 2.07753 R5 2.89695 -0.00001 -0.00001 -0.00003 -0.00004 2.89691 R6 2.07421 0.00000 0.00003 -0.00004 0.00000 2.07421 R7 2.07422 0.00000 0.00003 -0.00005 -0.00002 2.07420 R8 2.89886 -0.00002 -0.00002 -0.00002 -0.00004 2.89881 R9 2.07917 0.00001 0.00001 0.00002 0.00003 2.07920 R10 2.07917 0.00001 0.00001 0.00002 0.00003 2.07920 R11 2.89931 -0.00002 -0.00006 0.00001 -0.00005 2.89926 R12 2.07891 0.00001 0.00003 -0.00001 0.00002 2.07893 R13 2.07891 0.00001 0.00003 -0.00001 0.00002 2.07893 R14 2.89528 -0.00003 -0.00004 -0.00005 -0.00009 2.89519 R15 2.07745 0.00001 0.00003 -0.00001 0.00002 2.07746 R16 2.07745 0.00001 0.00003 -0.00001 0.00002 2.07746 R17 2.07108 -0.00001 0.00000 -0.00002 -0.00002 2.07107 R18 2.07301 0.00001 0.00002 0.00000 0.00002 2.07303 R19 2.07301 0.00001 0.00002 0.00000 0.00002 2.07303 R20 2.28239 0.00000 0.00004 -0.00004 0.00000 2.28239 R21 2.01472 -0.00004 -0.00003 -0.00007 -0.00010 2.01462 A1 1.97632 0.00000 0.00004 -0.00014 -0.00009 1.97622 A2 1.90835 0.00002 -0.00002 0.00013 0.00011 1.90846 A3 1.90835 0.00001 -0.00003 0.00013 0.00010 1.90845 A4 1.90893 -0.00003 0.00000 -0.00027 -0.00027 1.90867 A5 1.90876 -0.00001 0.00008 -0.00016 -0.00008 1.90867 A6 1.84878 0.00001 -0.00009 0.00034 0.00026 1.84904 A7 1.96451 -0.00002 0.00007 -0.00017 -0.00010 1.96441 A8 1.90102 0.00001 -0.00005 0.00010 0.00006 1.90108 A9 1.90109 0.00000 -0.00005 0.00003 -0.00002 1.90107 A10 1.91880 0.00001 -0.00001 0.00007 0.00006 1.91886 A11 1.91883 0.00001 -0.00001 0.00004 0.00003 1.91886 A12 1.85631 -0.00001 0.00004 -0.00007 -0.00003 1.85628 A13 1.97709 0.00002 -0.00004 0.00013 0.00009 1.97718 A14 1.90842 -0.00001 -0.00002 0.00000 -0.00001 1.90841 A15 1.90842 -0.00001 -0.00002 0.00001 -0.00001 1.90841 A16 1.90752 -0.00001 0.00003 -0.00006 -0.00003 1.90749 A17 1.90751 0.00000 0.00003 -0.00004 -0.00001 1.90750 A18 1.85061 0.00000 0.00002 -0.00006 -0.00004 1.85057 A19 1.98134 -0.00001 -0.00005 -0.00001 -0.00006 1.98128 A20 1.90761 0.00001 0.00001 0.00002 0.00003 1.90764 A21 1.90761 0.00001 0.00001 0.00003 0.00004 1.90764 A22 1.90645 0.00000 0.00001 -0.00001 0.00000 1.90645 A23 1.90645 0.00000 0.00001 -0.00001 0.00000 1.90645 A24 1.84976 0.00000 0.00002 -0.00003 -0.00001 1.84975 A25 1.97543 -0.00001 -0.00009 0.00006 -0.00003 1.97540 A26 1.90613 0.00000 0.00004 -0.00006 -0.00003 1.90610 A27 1.90613 0.00000 0.00004 -0.00007 -0.00003 1.90610 A28 1.91076 0.00001 0.00000 0.00005 0.00005 1.91081 A29 1.91076 0.00001 0.00000 0.00005 0.00005 1.91081 A30 1.85043 0.00000 0.00002 -0.00003 0.00000 1.85043 A31 1.94510 -0.00001 -0.00007 -0.00002 -0.00009 1.94501 A32 1.94032 0.00001 0.00004 -0.00001 0.00003 1.94035 A33 1.94031 0.00001 0.00004 -0.00001 0.00003 1.94035 A34 1.87944 0.00000 0.00000 0.00001 0.00000 1.87945 A35 1.87944 0.00000 0.00000 0.00001 0.00000 1.87945 A36 1.87613 0.00000 -0.00001 0.00003 0.00001 1.87615 A37 3.12727 -0.00006 -0.00010 -0.00062 -0.00072 3.12655 A38 3.14543 -0.00002 0.00003 -0.00003 0.00000 3.14544 A39 3.15003 0.00000 -0.00019 0.00014 -0.00005 3.14998 A40 3.13874 0.00000 -0.00003 0.00018 0.00015 3.13889 D1 -3.14158 -0.00001 -0.00009 0.00004 -0.00005 3.14156 D2 -1.00893 0.00000 -0.00009 0.00009 0.00000 -1.00893 D3 1.00887 -0.00001 -0.00009 0.00008 -0.00001 1.00886 D4 1.00833 0.00002 -0.00010 0.00038 0.00028 1.00861 D5 3.14098 0.00002 -0.00010 0.00043 0.00033 3.14131 D6 -1.12440 0.00002 -0.00010 0.00042 0.00032 -1.12408 D7 -1.00853 -0.00001 0.00002 -0.00017 -0.00015 -1.00868 D8 1.12412 -0.00001 0.00002 -0.00012 -0.00010 1.12402 D9 -3.14126 -0.00001 0.00002 -0.00013 -0.00011 -3.14137 D10 3.14144 0.00000 0.00002 0.00015 0.00017 -3.14158 D11 -1.00971 0.00000 0.00002 0.00017 0.00019 -1.00952 D12 1.00942 0.00000 0.00002 0.00011 0.00013 1.00955 D13 1.01887 0.00000 0.00004 0.00008 0.00012 1.01899 D14 -3.13228 0.00000 0.00004 0.00010 0.00014 -3.13214 D15 -1.11316 0.00000 0.00004 0.00004 0.00008 -1.11307 D16 -1.01906 0.00000 0.00000 0.00010 0.00010 -1.01896 D17 1.11297 0.00000 -0.00001 0.00012 0.00012 1.11309 D18 3.13210 0.00000 0.00000 0.00006 0.00006 3.13216 D19 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 -1.00858 0.00000 -0.00002 -0.00004 -0.00006 -1.00864 D21 1.00863 0.00000 0.00001 -0.00004 -0.00003 1.00860 D22 1.00907 0.00000 0.00003 -0.00009 -0.00006 1.00901 D23 -3.14112 0.00000 0.00001 -0.00009 -0.00008 -3.14120 D24 -1.12392 0.00000 0.00004 -0.00009 -0.00005 -1.12397 D25 -1.00904 0.00000 -0.00003 0.00003 0.00000 -1.00904 D26 1.12395 0.00000 -0.00005 0.00003 -0.00002 1.12393 D27 3.14116 0.00000 -0.00002 0.00003 0.00001 3.14117 D28 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D29 -1.00819 0.00000 -0.00003 0.00006 0.00003 -1.00816 D30 1.00819 0.00000 0.00003 -0.00005 -0.00001 1.00818 D31 1.00796 0.00000 0.00002 -0.00001 0.00001 1.00797 D32 3.14136 0.00000 -0.00002 0.00004 0.00003 3.14139 D33 -1.12545 0.00000 0.00005 -0.00006 -0.00001 -1.12546 D34 -1.00797 0.00000 -0.00002 0.00003 0.00002 -1.00795 D35 1.12544 0.00000 -0.00005 0.00009 0.00003 1.12547 D36 -3.14137 0.00000 0.00002 -0.00002 0.00000 -3.14138 D37 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D38 -1.04473 0.00000 -0.00003 0.00000 -0.00003 -1.04476 D39 1.04473 0.00000 0.00002 0.00002 0.00003 1.04476 D40 1.01077 0.00000 0.00001 0.00002 0.00003 1.01079 D41 3.10763 0.00000 -0.00001 0.00001 0.00000 3.10763 D42 -1.08610 0.00000 0.00003 0.00003 0.00006 -1.08604 D43 -1.01077 0.00000 -0.00002 0.00000 -0.00002 -1.01080 D44 1.08609 0.00000 -0.00004 -0.00001 -0.00005 1.08604 D45 -3.10764 0.00000 0.00000 0.00001 0.00001 -3.10763 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-7.233166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,18) 1.4637 -DE/DX = -0.0001 ! ! R3 R(1,21) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.533 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1003 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5342 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1001 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1001 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0993 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0993 -DE/DX = 0.0 ! ! R17 R(6,7) 1.096 -DE/DX = 0.0 ! ! R18 R(6,8) 1.097 -DE/DX = 0.0 ! ! R19 R(6,9) 1.097 -DE/DX = 0.0 ! ! R20 R(18,19) 1.2078 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0661 -DE/DX = 0.0 ! ! A1 A(2,1,18) 113.2347 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3402 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.3406 -DE/DX = 0.0 ! ! A4 A(18,1,21) 109.3739 -DE/DX = 0.0 ! ! A5 A(18,1,22) 109.3637 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.9274 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5579 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.9204 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.9245 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.9393 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.9406 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.3586 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.279 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.3447 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.3442 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.2926 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.2921 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.0321 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5225 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.2981 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.2978 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.2317 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.2317 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9835 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.1841 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.2133 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.2134 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.4785 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4784 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.0221 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.4461 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.1719 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.1718 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6842 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6842 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.4946 -DE/DX = 0.0 ! ! A37 L(1,18,19,16,-1) 179.1792 -DE/DX = -0.0001 ! ! A38 L(18,19,20,16,-1) 180.2201 -DE/DX = 0.0 ! ! A39 L(1,18,19,16,-2) 180.4836 -DE/DX = 0.0 ! ! A40 L(18,19,20,16,-2) 179.8367 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0008 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.8074 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.8043 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 57.7731 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) 179.9649 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -64.4234 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -57.7844 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) 64.4074 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) -179.9809 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -180.0089 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -57.8521 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 57.8353 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 58.3767 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -179.4666 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -63.7791 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -58.3881 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 63.7686 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 179.4561 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -57.7873 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 57.7901 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.8156 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) -179.9731 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.3956 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -57.8139 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 64.3975 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 179.975 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.7649 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.7648 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.7517 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) 179.9869 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.4834 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.7523 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.4829 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) -179.9873 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.8588 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.8584 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 57.9127 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.0541 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.2287 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -57.9131 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.2283 -DE/DX = 0.0 ! ! D45 D(11,5,6,9) -178.0545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004771 0.044531 0.065143 2 6 0 1.224232 -0.900886 0.024248 3 6 0 1.229728 -1.800249 -1.217205 4 6 0 2.435401 -2.746944 -1.274670 5 6 0 2.446486 -3.649743 -2.515133 6 6 0 3.653678 -4.591875 -2.564694 7 1 0 3.633203 -5.222626 -3.460731 8 1 0 4.595278 -4.029139 -2.574752 9 1 0 3.675011 -5.254806 -1.690936 10 1 0 1.519460 -4.240068 -2.541241 11 1 0 2.432934 -3.023451 -3.418525 12 1 0 3.363080 -2.156221 -1.248118 13 1 0 2.449188 -3.373385 -0.370442 14 1 0 0.301993 -2.391161 -1.243278 15 1 0 1.216284 -1.173468 -2.121371 16 1 0 2.141963 -0.299545 0.054894 17 1 0 1.227757 -1.516848 0.932748 18 6 0 -0.015232 0.910450 1.245073 19 6 0 -0.015613 1.616790 2.224788 20 1 0 -0.019773 2.242188 3.088225 21 1 0 -0.918845 -0.551014 0.034116 22 1 0 -0.005609 0.664860 -0.842465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543559 0.000000 3 C 2.558936 1.533001 0.000000 4 C 3.936419 2.561650 1.534009 0.000000 5 C 5.125179 3.936822 2.566270 1.534247 0.000000 6 C 6.459631 5.121350 3.935027 2.559713 1.532117 7 H 7.303441 6.051913 4.745816 3.513203 2.185501 8 H 6.681062 5.282491 4.258851 2.828304 2.182843 9 H 6.681127 5.282498 4.258849 2.828300 2.182843 10 H 5.238827 4.221259 2.791009 2.161613 1.099338 11 H 5.238743 4.221246 2.791009 2.161614 1.099338 12 H 4.224478 2.787374 2.163069 1.100112 2.162424 13 H 4.224579 2.787391 2.163065 1.100112 2.162424 14 H 2.780809 2.162884 1.100249 2.163100 2.792937 15 H 2.780671 2.162879 1.100250 2.163094 2.792916 16 H 2.164737 1.097625 2.168530 2.800644 4.233391 17 H 2.164795 1.097631 2.168552 2.800756 4.233488 18 C 1.463711 2.511498 3.867897 5.072597 6.402699 19 C 2.671419 3.566271 5.007429 6.107033 7.501010 20 H 3.737556 4.562283 6.036496 7.067827 8.496759 21 H 1.099410 2.171472 2.782582 4.217345 5.237007 22 H 1.099395 2.171466 2.782670 4.217314 5.237020 6 7 8 9 10 6 C 0.000000 7 H 1.095969 0.000000 8 H 1.096989 1.770582 0.000000 9 H 1.096989 1.770582 1.769261 0.000000 10 H 2.163147 2.505752 3.083225 2.529647 0.000000 11 H 2.163146 2.505754 2.529643 3.083224 1.756195 12 H 2.783923 3.790971 2.605012 3.145571 3.068146 13 H 2.783927 3.790972 3.145583 2.605012 2.515532 14 H 4.221739 4.902169 4.784151 4.447259 2.566202 15 H 4.221721 4.902149 4.447248 4.784134 3.110023 16 H 5.250869 6.230581 5.181087 5.472912 4.759743 17 H 5.250998 6.230700 5.473058 5.181226 4.423756 18 C 7.632221 8.548116 7.761920 7.761986 6.574138 19 C 8.657387 9.613355 8.727681 8.727682 7.705470 20 H 9.599696 10.580951 9.627957 9.627915 8.722372 21 H 6.632522 7.399937 7.022044 6.797425 5.117316 22 H 6.632474 7.399916 6.797250 7.022059 5.410175 11 12 13 14 15 11 H 0.000000 12 H 2.515536 0.000000 13 H 3.068147 1.756987 0.000000 14 H 3.110048 3.070094 2.517351 0.000000 15 H 2.566180 2.517362 3.070088 1.757768 0.000000 16 H 4.423682 2.576085 3.118299 3.073369 2.521261 17 H 4.759819 3.118426 2.576224 2.521220 3.073383 18 C 6.574057 5.199372 5.199471 4.146463 4.146359 19 C 7.705465 6.141031 6.141036 5.309616 5.309634 20 H 8.722415 7.042271 7.042217 6.350857 6.350940 21 H 5.410000 4.749285 4.412833 2.551141 3.097152 22 H 5.117246 4.412609 4.749343 3.097504 2.551092 16 17 18 19 20 16 H 0.000000 17 H 1.757335 0.000000 18 C 2.744832 2.744876 0.000000 19 C 3.610528 3.610405 1.207791 0.000000 20 H 4.509391 4.509187 2.273930 1.066145 0.000000 21 H 3.071191 2.519578 2.102096 3.211580 4.235315 22 H 2.519404 3.071225 2.101957 3.211590 4.235386 21 22 21 H 0.000000 22 H 1.755205 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177527 -0.707493 0.000071 2 6 0 0.944276 0.220765 -0.000034 3 6 0 -0.376961 -0.556683 -0.000114 4 6 0 -1.614095 0.350334 0.000000 5 6 0 -2.939700 -0.422120 -0.000048 6 6 0 -4.169937 0.491061 0.000068 7 1 0 -5.099695 -0.089195 0.000027 8 1 0 -4.181898 1.139564 0.884764 9 1 0 -4.181931 1.139743 -0.884497 10 1 0 -2.973514 -1.082599 -0.878209 11 1 0 -2.973478 -1.082771 0.877986 12 1 0 -1.580040 1.011567 0.878555 13 1 0 -1.580073 1.011732 -0.878432 14 1 0 -0.410867 -1.217621 -0.879068 15 1 0 -0.410854 -1.217808 0.878701 16 1 0 0.992517 0.876781 0.878656 17 1 0 0.992617 0.876844 -0.878679 18 6 0 3.447726 0.019863 0.000166 19 6 0 4.486229 0.636522 -0.000074 20 1 0 5.405222 1.177001 -0.000273 21 1 0 2.135811 -1.368458 -0.877475 22 1 0 2.135796 -1.368282 0.877730 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5756357 0.5431275 0.5266671 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20616 -10.18653 -10.18209 -10.17994 -10.17957 Alpha occ. eigenvalues -- -10.17913 -10.17282 -10.17038 -0.81330 -0.78382 Alpha occ. eigenvalues -- -0.74021 -0.70043 -0.64778 -0.59085 -0.57687 Alpha occ. eigenvalues -- -0.52111 -0.48313 -0.45750 -0.45357 -0.42848 Alpha occ. eigenvalues -- -0.41020 -0.39682 -0.38918 -0.36457 -0.34945 Alpha occ. eigenvalues -- -0.33359 -0.32810 -0.32285 -0.31954 -0.25671 Alpha occ. eigenvalues -- -0.25608 Alpha virt. eigenvalues -- 0.05974 0.06475 0.08993 0.10597 0.11762 Alpha virt. eigenvalues -- 0.12692 0.13072 0.13726 0.15729 0.16678 Alpha virt. eigenvalues -- 0.18150 0.18292 0.19191 0.19878 0.20048 Alpha virt. eigenvalues -- 0.21459 0.22041 0.23411 0.23855 0.27266 Alpha virt. eigenvalues -- 0.29918 0.30493 0.43856 0.46942 0.49578 Alpha virt. eigenvalues -- 0.51282 0.53596 0.55247 0.55425 0.56217 Alpha virt. eigenvalues -- 0.56925 0.59610 0.60532 0.63558 0.67225 Alpha virt. eigenvalues -- 0.67307 0.68971 0.70993 0.74027 0.75917 Alpha virt. eigenvalues -- 0.77105 0.77327 0.81446 0.82446 0.84685 Alpha virt. eigenvalues -- 0.84729 0.86025 0.87965 0.89932 0.90079 Alpha virt. eigenvalues -- 0.92247 0.93090 0.93872 0.95008 0.95319 Alpha virt. eigenvalues -- 0.96291 0.96987 0.98458 0.98622 1.03015 Alpha virt. eigenvalues -- 1.16816 1.17316 1.23380 1.34152 1.37042 Alpha virt. eigenvalues -- 1.41916 1.43430 1.48283 1.48814 1.54096 Alpha virt. eigenvalues -- 1.55943 1.56229 1.58832 1.65673 1.68042 Alpha virt. eigenvalues -- 1.73261 1.79548 1.84655 1.87575 1.89115 Alpha virt. eigenvalues -- 1.92377 1.93376 1.93554 1.94866 1.97491 Alpha virt. eigenvalues -- 1.99620 2.01551 2.02971 2.04789 2.06774 Alpha virt. eigenvalues -- 2.09736 2.20477 2.23215 2.24927 2.28352 Alpha virt. eigenvalues -- 2.32642 2.33481 2.40440 2.41615 2.42242 Alpha virt. eigenvalues -- 2.54079 2.57422 2.63719 2.65737 2.71871 Alpha virt. eigenvalues -- 2.71885 2.78759 2.89181 3.37381 4.10513 Alpha virt. eigenvalues -- 4.15472 4.22167 4.28470 4.35077 4.42769 Alpha virt. eigenvalues -- 4.54075 4.71197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291308 0.348420 -0.037097 0.003015 -0.000099 0.000001 2 C 0.348420 5.030737 0.354536 -0.033546 0.003193 -0.000112 3 C -0.037097 0.354536 5.005131 0.381980 -0.035414 0.003529 4 C 0.003015 -0.033546 0.381980 4.975906 0.385943 -0.042193 5 C -0.000099 0.003193 -0.035414 0.385943 4.952060 0.371944 6 C 0.000001 -0.000112 0.003529 -0.042193 0.371944 5.063696 7 H 0.000000 0.000001 -0.000129 0.004081 -0.027211 0.371930 8 H 0.000000 0.000001 0.000036 -0.004551 -0.034690 0.377666 9 H 0.000000 0.000001 0.000036 -0.004551 -0.034690 0.377666 10 H 0.000002 0.000031 -0.003632 -0.040309 0.376711 -0.038368 11 H 0.000002 0.000031 -0.003632 -0.040309 0.376711 -0.038368 12 H 0.000030 -0.003377 -0.039451 0.373090 -0.040106 -0.002852 13 H 0.000030 -0.003376 -0.039451 0.373089 -0.040106 -0.002852 14 H -0.003371 -0.039602 0.371803 -0.039007 -0.003429 0.000026 15 H -0.003371 -0.039607 0.371806 -0.039009 -0.003429 0.000026 16 H -0.038430 0.374536 -0.037132 -0.003342 0.000030 0.000001 17 H -0.038430 0.374535 -0.037128 -0.003341 0.000030 0.000001 18 C 0.358487 -0.035011 0.003083 -0.000141 0.000001 0.000000 19 C -0.188943 -0.000393 -0.000077 -0.000003 0.000000 0.000000 20 H 0.002583 -0.000004 0.000001 0.000000 0.000000 0.000000 21 H 0.354667 -0.037004 -0.003496 -0.000031 0.000001 0.000000 22 H 0.354649 -0.036997 -0.003498 -0.000031 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000002 0.000002 0.000030 2 C 0.000001 0.000001 0.000001 0.000031 0.000031 -0.003377 3 C -0.000129 0.000036 0.000036 -0.003632 -0.003632 -0.039451 4 C 0.004081 -0.004551 -0.004551 -0.040309 -0.040309 0.373090 5 C -0.027211 -0.034690 -0.034690 0.376711 0.376711 -0.040106 6 C 0.371930 0.377666 0.377666 -0.038368 -0.038368 -0.002852 7 H 0.576846 -0.031207 -0.031207 -0.002719 -0.002719 -0.000034 8 H -0.031207 0.578335 -0.032778 0.005244 -0.004494 0.004843 9 H -0.031207 -0.032778 0.578335 -0.004494 0.005244 -0.000392 10 H -0.002719 0.005244 -0.004494 0.611884 -0.040133 0.005935 11 H -0.002719 -0.004494 0.005244 -0.040133 0.611884 -0.005459 12 H -0.000034 0.004843 -0.000392 0.005935 -0.005459 0.614143 13 H -0.000034 -0.000392 0.004843 -0.005459 0.005935 -0.040454 14 H 0.000002 0.000006 0.000003 0.005092 -0.000447 0.005866 15 H 0.000002 0.000003 0.000006 -0.000447 0.005093 -0.005358 16 H 0.000000 -0.000001 0.000000 0.000005 0.000005 0.004727 17 H 0.000000 0.000000 -0.000001 0.000005 0.000005 -0.000415 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000005 22 H 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000005 13 14 15 16 17 18 1 C 0.000030 -0.003371 -0.003371 -0.038430 -0.038430 0.358487 2 C -0.003376 -0.039602 -0.039607 0.374536 0.374535 -0.035011 3 C -0.039451 0.371803 0.371806 -0.037132 -0.037128 0.003083 4 C 0.373089 -0.039007 -0.039009 -0.003342 -0.003341 -0.000141 5 C -0.040106 -0.003429 -0.003429 0.000030 0.000030 0.000001 6 C -0.002852 0.000026 0.000026 0.000001 0.000001 0.000000 7 H -0.000034 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000392 0.000006 0.000003 -0.000001 0.000000 0.000000 9 H 0.004843 0.000003 0.000006 0.000000 -0.000001 0.000000 10 H -0.005459 0.005092 -0.000447 0.000005 0.000005 0.000000 11 H 0.005935 -0.000447 0.005093 0.000005 0.000005 0.000000 12 H -0.040454 0.005866 -0.005358 0.004727 -0.000415 0.000003 13 H 0.614144 -0.005359 0.005866 -0.000415 0.004726 0.000003 14 H -0.005359 0.614461 -0.040614 0.005660 -0.005188 0.000184 15 H 0.005866 -0.040614 0.614465 -0.005186 0.005660 0.000184 16 H -0.000415 0.005660 -0.005186 0.591544 -0.037663 -0.000632 17 H 0.004726 -0.005188 0.005660 -0.037663 0.591533 -0.000631 18 C 0.000003 0.000184 0.000184 -0.000632 -0.000631 4.584867 19 C 0.000000 0.000009 0.000009 0.000731 0.000733 0.770448 20 H 0.000000 0.000000 0.000000 -0.000007 -0.000007 0.010254 21 H 0.000005 0.005227 -0.000470 0.005571 -0.005334 -0.027043 22 H 0.000005 -0.000470 0.005228 -0.005337 0.005571 -0.027053 19 20 21 22 1 C -0.188943 0.002583 0.354667 0.354649 2 C -0.000393 -0.000004 -0.037004 -0.036997 3 C -0.000077 0.000001 -0.003496 -0.003498 4 C -0.000003 0.000000 -0.000031 -0.000031 5 C 0.000000 0.000000 0.000001 0.000001 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000002 0.000001 11 H 0.000000 0.000000 0.000001 -0.000002 12 H 0.000000 0.000000 0.000005 0.000005 13 H 0.000000 0.000000 0.000005 0.000005 14 H 0.000009 0.000000 0.005227 -0.000470 15 H 0.000009 0.000000 -0.000470 0.005228 16 H 0.000731 -0.000007 0.005571 -0.005337 17 H 0.000733 -0.000007 -0.005334 0.005571 18 C 0.770448 0.010254 -0.027043 -0.027053 19 C 5.596230 0.345513 0.001123 0.001130 20 H 0.345513 0.457655 -0.000018 -0.000018 21 H 0.001123 -0.000018 0.578874 -0.038336 22 H 0.001130 -0.000018 -0.038336 0.578901 Mulliken charges: 1 1 C -0.403450 2 C -0.256992 3 C -0.251805 4 C -0.246741 5 C -0.247452 6 C -0.441740 7 H 0.142400 8 H 0.141980 9 H 0.141980 10 H 0.130655 11 H 0.130654 12 H 0.129251 13 H 0.129251 14 H 0.129147 15 H 0.129144 16 H 0.145334 17 H 0.145338 18 C 0.362996 19 C -0.526508 20 H 0.184048 21 H 0.166260 22 H 0.166253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070938 2 C 0.033679 3 C 0.006486 4 C 0.011760 5 C 0.013857 6 C -0.015381 18 C 0.362996 19 C -0.342460 Electronic spatial extent (au): = 2113.8421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8038 Y= -0.2465 Z= -0.0002 Tot= 0.8407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7841 YY= -51.0685 ZZ= -51.4503 XY= 1.6431 XZ= -0.0011 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0164 YY= 0.6991 ZZ= 0.3173 XY= 1.6431 XZ= -0.0011 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6883 YYY= -0.8830 ZZZ= 0.0000 XYY= 2.8505 XXY= 15.1622 XXZ= -0.0075 XZZ= -5.3254 YZZ= -0.9612 YYZ= -0.0008 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2473.9514 YYYY= -187.5943 ZZZZ= -94.2990 XXXY= 133.5725 XXXZ= -0.0433 YYYX= 1.4709 YYYZ= -0.0012 ZZZX= -0.0008 ZZZY= 0.0000 XXYY= -456.0990 XXZZ= -476.8364 YYZZ= -43.3188 XXYZ= -0.0115 YYXZ= -0.0028 ZZXY= -4.7708 N-N= 3.358765061790D+02 E-N=-1.395197477381D+03 KE= 3.100386303757D+02 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H14\BESSELMAN\03-Jan-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H14 1-octyne\\0,1\C ,0.004770571,0.044530775,0.0651433034\C,1.2242323089,-0.9008864904,0.0 242481568\C,1.2297275497,-1.8002494243,-1.2172053798\C,2.435401255,-2. 7469441749,-1.274670252\C,2.4464860813,-3.6497430043,-2.5151325001\C,3 .6536777118,-4.5918754275,-2.5646938612\H,3.6332032267,-5.2226259779,- 3.4607313448\H,4.5952784273,-4.0291387061,-2.5747518573\H,3.6750109689 ,-5.2548063768,-1.6909357267\H,1.5194598573,-4.240068324,-2.541240973\ H,2.432933821,-3.0234505186,-3.4185245146\H,3.3630804796,-2.156221223, -1.2481184883\H,2.4491883364,-3.3733854539,-0.3704423847\H,0.301992529 6,-2.3911608221,-1.2432782688\H,1.2162836369,-1.1734683453,-2.12137102 49\H,2.1419630462,-0.299545397,0.0548944416\H,1.2277567111,-1.51684844 12,0.9327479712\C,-0.015232022,0.910449723,1.2450728849\C,-0.015613070 7,1.6167901831,2.22478776\H,-0.0197733715,2.2421882751,3.0882254029\H, -0.9188453774,-0.5510140189,0.0341164729\H,-0.0056089983,0.6648598043, -0.8424652509\\Version=EM64L-G09RevD.01\State=1-A\HF=-313.222216\RMSD= 6.121e-09\RMSF=1.945e-05\Dipole=0.0667143,-0.2209945,-0.2368899\Quadru pole=-0.5821613,-0.3877704,0.9699316,0.975588,0.50079,0.152232\PG=C01 [X(C8H14)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 11 minutes 12.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 3 08:24:27 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" -------------- C8H14 1-octyne -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.004770571,0.044530775,0.0651433034 C,0,1.2242323089,-0.9008864904,0.0242481568 C,0,1.2297275497,-1.8002494243,-1.2172053798 C,0,2.435401255,-2.7469441749,-1.274670252 C,0,2.4464860813,-3.6497430043,-2.5151325001 C,0,3.6536777118,-4.5918754275,-2.5646938612 H,0,3.6332032267,-5.2226259779,-3.4607313448 H,0,4.5952784273,-4.0291387061,-2.5747518573 H,0,3.6750109689,-5.2548063768,-1.6909357267 H,0,1.5194598573,-4.240068324,-2.541240973 H,0,2.432933821,-3.0234505186,-3.4185245146 H,0,3.3630804796,-2.156221223,-1.2481184883 H,0,2.4491883364,-3.3733854539,-0.3704423847 H,0,0.3019925296,-2.3911608221,-1.2432782688 H,0,1.2162836369,-1.1734683453,-2.1213710249 H,0,2.1419630462,-0.299545397,0.0548944416 H,0,1.2277567111,-1.5168484412,0.9327479712 C,0,-0.015232022,0.910449723,1.2450728849 C,0,-0.0156130707,1.6167901831,2.22478776 H,0,-0.0197733715,2.2421882751,3.0882254029 H,0,-0.9188453774,-0.5510140189,0.0341164729 H,0,-0.0056089983,0.6648598043,-0.8424652509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.4637 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.533 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.534 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1003 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5342 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1001 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1001 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5321 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0993 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0993 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.097 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.097 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.2078 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0661 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 113.2347 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3402 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.3406 calculate D2E/DX2 analytically ! ! A4 A(18,1,21) 109.3739 calculate D2E/DX2 analytically ! ! A5 A(18,1,22) 109.3637 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 105.9274 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5579 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.9204 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.9245 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.9393 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.9406 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.3586 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.279 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.3447 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.3442 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.2926 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.2921 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.0321 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5225 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.2981 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.2978 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.2317 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.2317 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9835 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.1841 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 109.2133 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.2134 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 109.4785 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.4784 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 106.0221 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.4461 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.1719 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 111.1718 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.6842 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.6842 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.4946 calculate D2E/DX2 analytically ! ! A37 L(1,18,19,16,-1) 179.1792 calculate D2E/DX2 analytically ! ! A38 L(18,19,20,16,-1) 180.2201 calculate D2E/DX2 analytically ! ! A39 L(1,18,19,16,-2) 180.4836 calculate D2E/DX2 analytically ! ! A40 L(18,19,20,16,-2) 179.8367 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.9992 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -57.8074 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 57.8043 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 57.7731 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,16) 179.9649 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,17) -64.4234 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -57.7844 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,16) 64.4074 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,17) -179.9809 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.9911 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -57.8521 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 57.8353 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 58.3767 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) -179.4666 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -63.7791 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -58.3881 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,14) 63.7686 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) 179.4561 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -57.7873 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 57.7901 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 57.8156 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,12) -179.9731 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,13) -64.3956 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -57.8139 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,12) 64.3975 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 179.975 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -57.7649 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 57.7648 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 57.7517 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,10) 179.9869 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) -64.4834 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,6) -57.7523 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,10) 64.4829 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,11) -179.9873 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,8) -59.8588 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 59.8584 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) 57.9127 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,8) 178.0541 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,9) -62.2287 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,7) -57.9131 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,8) 62.2283 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,9) -178.0545 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.004771 0.044531 0.065143 2 6 0 1.224232 -0.900886 0.024248 3 6 0 1.229728 -1.800249 -1.217205 4 6 0 2.435401 -2.746944 -1.274670 5 6 0 2.446486 -3.649743 -2.515133 6 6 0 3.653678 -4.591875 -2.564694 7 1 0 3.633203 -5.222626 -3.460731 8 1 0 4.595278 -4.029139 -2.574752 9 1 0 3.675011 -5.254806 -1.690936 10 1 0 1.519460 -4.240068 -2.541241 11 1 0 2.432934 -3.023451 -3.418525 12 1 0 3.363080 -2.156221 -1.248118 13 1 0 2.449188 -3.373385 -0.370442 14 1 0 0.301993 -2.391161 -1.243278 15 1 0 1.216284 -1.173468 -2.121371 16 1 0 2.141963 -0.299545 0.054894 17 1 0 1.227757 -1.516848 0.932748 18 6 0 -0.015232 0.910450 1.245073 19 6 0 -0.015613 1.616790 2.224788 20 1 0 -0.019773 2.242188 3.088225 21 1 0 -0.918845 -0.551014 0.034116 22 1 0 -0.005609 0.664860 -0.842465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543559 0.000000 3 C 2.558936 1.533001 0.000000 4 C 3.936419 2.561650 1.534009 0.000000 5 C 5.125179 3.936822 2.566270 1.534247 0.000000 6 C 6.459631 5.121350 3.935027 2.559713 1.532117 7 H 7.303441 6.051913 4.745816 3.513203 2.185501 8 H 6.681062 5.282491 4.258851 2.828304 2.182843 9 H 6.681127 5.282498 4.258849 2.828300 2.182843 10 H 5.238827 4.221259 2.791009 2.161613 1.099338 11 H 5.238743 4.221246 2.791009 2.161614 1.099338 12 H 4.224478 2.787374 2.163069 1.100112 2.162424 13 H 4.224579 2.787391 2.163065 1.100112 2.162424 14 H 2.780809 2.162884 1.100249 2.163100 2.792937 15 H 2.780671 2.162879 1.100250 2.163094 2.792916 16 H 2.164737 1.097625 2.168530 2.800644 4.233391 17 H 2.164795 1.097631 2.168552 2.800756 4.233488 18 C 1.463711 2.511498 3.867897 5.072597 6.402699 19 C 2.671419 3.566271 5.007429 6.107033 7.501010 20 H 3.737556 4.562283 6.036496 7.067827 8.496759 21 H 1.099410 2.171472 2.782582 4.217345 5.237007 22 H 1.099395 2.171466 2.782670 4.217314 5.237020 6 7 8 9 10 6 C 0.000000 7 H 1.095969 0.000000 8 H 1.096989 1.770582 0.000000 9 H 1.096989 1.770582 1.769261 0.000000 10 H 2.163147 2.505752 3.083225 2.529647 0.000000 11 H 2.163146 2.505754 2.529643 3.083224 1.756195 12 H 2.783923 3.790971 2.605012 3.145571 3.068146 13 H 2.783927 3.790972 3.145583 2.605012 2.515532 14 H 4.221739 4.902169 4.784151 4.447259 2.566202 15 H 4.221721 4.902149 4.447248 4.784134 3.110023 16 H 5.250869 6.230581 5.181087 5.472912 4.759743 17 H 5.250998 6.230700 5.473058 5.181226 4.423756 18 C 7.632221 8.548116 7.761920 7.761986 6.574138 19 C 8.657387 9.613355 8.727681 8.727682 7.705470 20 H 9.599696 10.580951 9.627957 9.627915 8.722372 21 H 6.632522 7.399937 7.022044 6.797425 5.117316 22 H 6.632474 7.399916 6.797250 7.022059 5.410175 11 12 13 14 15 11 H 0.000000 12 H 2.515536 0.000000 13 H 3.068147 1.756987 0.000000 14 H 3.110048 3.070094 2.517351 0.000000 15 H 2.566180 2.517362 3.070088 1.757768 0.000000 16 H 4.423682 2.576085 3.118299 3.073369 2.521261 17 H 4.759819 3.118426 2.576224 2.521220 3.073383 18 C 6.574057 5.199372 5.199471 4.146463 4.146359 19 C 7.705465 6.141031 6.141036 5.309616 5.309634 20 H 8.722415 7.042271 7.042217 6.350857 6.350940 21 H 5.410000 4.749285 4.412833 2.551141 3.097152 22 H 5.117246 4.412609 4.749343 3.097504 2.551092 16 17 18 19 20 16 H 0.000000 17 H 1.757335 0.000000 18 C 2.744832 2.744876 0.000000 19 C 3.610528 3.610405 1.207791 0.000000 20 H 4.509391 4.509187 2.273930 1.066145 0.000000 21 H 3.071191 2.519578 2.102096 3.211580 4.235315 22 H 2.519404 3.071225 2.101957 3.211590 4.235386 21 22 21 H 0.000000 22 H 1.755205 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177527 -0.707493 0.000071 2 6 0 0.944276 0.220765 -0.000034 3 6 0 -0.376961 -0.556683 -0.000114 4 6 0 -1.614095 0.350334 0.000000 5 6 0 -2.939700 -0.422120 -0.000048 6 6 0 -4.169937 0.491061 0.000068 7 1 0 -5.099695 -0.089195 0.000027 8 1 0 -4.181898 1.139564 0.884764 9 1 0 -4.181931 1.139743 -0.884497 10 1 0 -2.973514 -1.082599 -0.878209 11 1 0 -2.973478 -1.082771 0.877986 12 1 0 -1.580040 1.011567 0.878555 13 1 0 -1.580073 1.011732 -0.878432 14 1 0 -0.410867 -1.217621 -0.879068 15 1 0 -0.410854 -1.217808 0.878701 16 1 0 0.992517 0.876781 0.878656 17 1 0 0.992617 0.876844 -0.878679 18 6 0 3.447726 0.019863 0.000166 19 6 0 4.486229 0.636522 -0.000074 20 1 0 5.405222 1.177001 -0.000273 21 1 0 2.135811 -1.368458 -0.877475 22 1 0 2.135796 -1.368282 0.877730 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5756357 0.5431275 0.5266671 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.8765061790 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 148 RedAO= T EigKep= 4.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/200298/Gau-28879.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -313.222215954 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.15366236D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.26D-15 1.45D-09 XBig12= 7.20D+01 4.35D+00. AX will form 69 AO Fock derivatives at one time. 68 vectors produced by pass 1 Test12= 5.26D-15 1.45D-09 XBig12= 1.92D+01 1.69D+00. 66 vectors produced by pass 2 Test12= 5.26D-15 1.45D-09 XBig12= 2.31D-01 1.43D-01. 66 vectors produced by pass 3 Test12= 5.26D-15 1.45D-09 XBig12= 3.95D-04 3.42D-03. 66 vectors produced by pass 4 Test12= 5.26D-15 1.45D-09 XBig12= 4.68D-07 9.88D-05. 26 vectors produced by pass 5 Test12= 5.26D-15 1.45D-09 XBig12= 3.03D-10 2.02D-06. 3 vectors produced by pass 6 Test12= 5.26D-15 1.45D-09 XBig12= 1.74D-13 4.04D-08. 1 vectors produced by pass 7 Test12= 5.26D-15 1.45D-09 XBig12= 1.23D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 82.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20616 -10.18653 -10.18209 -10.17994 -10.17957 Alpha occ. eigenvalues -- -10.17913 -10.17282 -10.17038 -0.81330 -0.78382 Alpha occ. eigenvalues -- -0.74021 -0.70043 -0.64778 -0.59085 -0.57687 Alpha occ. eigenvalues -- -0.52111 -0.48313 -0.45750 -0.45357 -0.42848 Alpha occ. eigenvalues -- -0.41020 -0.39682 -0.38918 -0.36457 -0.34945 Alpha occ. eigenvalues -- -0.33359 -0.32810 -0.32285 -0.31954 -0.25671 Alpha occ. eigenvalues -- -0.25608 Alpha virt. eigenvalues -- 0.05974 0.06475 0.08993 0.10597 0.11762 Alpha virt. eigenvalues -- 0.12692 0.13072 0.13726 0.15729 0.16678 Alpha virt. eigenvalues -- 0.18150 0.18292 0.19191 0.19878 0.20048 Alpha virt. eigenvalues -- 0.21459 0.22041 0.23411 0.23855 0.27266 Alpha virt. eigenvalues -- 0.29918 0.30493 0.43856 0.46942 0.49578 Alpha virt. eigenvalues -- 0.51282 0.53596 0.55247 0.55425 0.56217 Alpha virt. eigenvalues -- 0.56925 0.59610 0.60532 0.63558 0.67225 Alpha virt. eigenvalues -- 0.67307 0.68971 0.70993 0.74027 0.75917 Alpha virt. eigenvalues -- 0.77105 0.77327 0.81446 0.82446 0.84685 Alpha virt. eigenvalues -- 0.84729 0.86025 0.87965 0.89932 0.90079 Alpha virt. eigenvalues -- 0.92247 0.93090 0.93872 0.95008 0.95319 Alpha virt. eigenvalues -- 0.96291 0.96987 0.98458 0.98622 1.03015 Alpha virt. eigenvalues -- 1.16816 1.17316 1.23380 1.34152 1.37042 Alpha virt. eigenvalues -- 1.41916 1.43430 1.48283 1.48814 1.54096 Alpha virt. eigenvalues -- 1.55943 1.56229 1.58832 1.65673 1.68042 Alpha virt. eigenvalues -- 1.73261 1.79548 1.84655 1.87575 1.89115 Alpha virt. eigenvalues -- 1.92377 1.93376 1.93554 1.94866 1.97491 Alpha virt. eigenvalues -- 1.99620 2.01551 2.02971 2.04789 2.06774 Alpha virt. eigenvalues -- 2.09736 2.20477 2.23215 2.24927 2.28352 Alpha virt. eigenvalues -- 2.32642 2.33481 2.40440 2.41615 2.42242 Alpha virt. eigenvalues -- 2.54079 2.57422 2.63719 2.65737 2.71871 Alpha virt. eigenvalues -- 2.71885 2.78759 2.89181 3.37381 4.10513 Alpha virt. eigenvalues -- 4.15472 4.22167 4.28470 4.35077 4.42769 Alpha virt. eigenvalues -- 4.54075 4.71197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291308 0.348420 -0.037097 0.003015 -0.000099 0.000001 2 C 0.348420 5.030736 0.354536 -0.033546 0.003193 -0.000112 3 C -0.037097 0.354536 5.005130 0.381980 -0.035414 0.003529 4 C 0.003015 -0.033546 0.381980 4.975907 0.385943 -0.042193 5 C -0.000099 0.003193 -0.035414 0.385943 4.952061 0.371944 6 C 0.000001 -0.000112 0.003529 -0.042193 0.371944 5.063696 7 H 0.000000 0.000001 -0.000129 0.004081 -0.027211 0.371930 8 H 0.000000 0.000001 0.000036 -0.004551 -0.034690 0.377666 9 H 0.000000 0.000001 0.000036 -0.004551 -0.034690 0.377666 10 H 0.000002 0.000031 -0.003632 -0.040309 0.376711 -0.038368 11 H 0.000002 0.000031 -0.003632 -0.040309 0.376711 -0.038368 12 H 0.000030 -0.003377 -0.039451 0.373090 -0.040106 -0.002852 13 H 0.000030 -0.003376 -0.039451 0.373089 -0.040106 -0.002852 14 H -0.003371 -0.039602 0.371803 -0.039007 -0.003429 0.000026 15 H -0.003371 -0.039607 0.371806 -0.039009 -0.003429 0.000026 16 H -0.038430 0.374536 -0.037132 -0.003342 0.000030 0.000001 17 H -0.038430 0.374535 -0.037128 -0.003341 0.000030 0.000001 18 C 0.358487 -0.035011 0.003083 -0.000141 0.000001 0.000000 19 C -0.188943 -0.000393 -0.000077 -0.000003 0.000000 0.000000 20 H 0.002583 -0.000004 0.000001 0.000000 0.000000 0.000000 21 H 0.354667 -0.037004 -0.003496 -0.000031 0.000001 0.000000 22 H 0.354649 -0.036997 -0.003498 -0.000031 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000002 0.000002 0.000030 2 C 0.000001 0.000001 0.000001 0.000031 0.000031 -0.003377 3 C -0.000129 0.000036 0.000036 -0.003632 -0.003632 -0.039451 4 C 0.004081 -0.004551 -0.004551 -0.040309 -0.040309 0.373090 5 C -0.027211 -0.034690 -0.034690 0.376711 0.376711 -0.040106 6 C 0.371930 0.377666 0.377666 -0.038368 -0.038368 -0.002852 7 H 0.576846 -0.031207 -0.031207 -0.002719 -0.002719 -0.000034 8 H -0.031207 0.578335 -0.032778 0.005244 -0.004494 0.004843 9 H -0.031207 -0.032778 0.578335 -0.004494 0.005244 -0.000392 10 H -0.002719 0.005244 -0.004494 0.611884 -0.040133 0.005935 11 H -0.002719 -0.004494 0.005244 -0.040133 0.611884 -0.005459 12 H -0.000034 0.004843 -0.000392 0.005935 -0.005459 0.614143 13 H -0.000034 -0.000392 0.004843 -0.005459 0.005935 -0.040454 14 H 0.000002 0.000006 0.000003 0.005092 -0.000447 0.005866 15 H 0.000002 0.000003 0.000006 -0.000447 0.005093 -0.005358 16 H 0.000000 -0.000001 0.000000 0.000005 0.000005 0.004727 17 H 0.000000 0.000000 -0.000001 0.000005 0.000005 -0.000415 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000005 22 H 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000005 13 14 15 16 17 18 1 C 0.000030 -0.003371 -0.003371 -0.038430 -0.038430 0.358487 2 C -0.003376 -0.039602 -0.039607 0.374536 0.374535 -0.035011 3 C -0.039451 0.371803 0.371806 -0.037132 -0.037128 0.003083 4 C 0.373089 -0.039007 -0.039009 -0.003342 -0.003341 -0.000141 5 C -0.040106 -0.003429 -0.003429 0.000030 0.000030 0.000001 6 C -0.002852 0.000026 0.000026 0.000001 0.000001 0.000000 7 H -0.000034 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000392 0.000006 0.000003 -0.000001 0.000000 0.000000 9 H 0.004843 0.000003 0.000006 0.000000 -0.000001 0.000000 10 H -0.005459 0.005092 -0.000447 0.000005 0.000005 0.000000 11 H 0.005935 -0.000447 0.005093 0.000005 0.000005 0.000000 12 H -0.040454 0.005866 -0.005358 0.004727 -0.000415 0.000003 13 H 0.614144 -0.005359 0.005866 -0.000415 0.004726 0.000003 14 H -0.005359 0.614461 -0.040614 0.005660 -0.005188 0.000184 15 H 0.005866 -0.040614 0.614465 -0.005186 0.005660 0.000184 16 H -0.000415 0.005660 -0.005186 0.591545 -0.037663 -0.000632 17 H 0.004726 -0.005188 0.005660 -0.037663 0.591533 -0.000631 18 C 0.000003 0.000184 0.000184 -0.000632 -0.000631 4.584867 19 C 0.000000 0.000009 0.000009 0.000731 0.000733 0.770448 20 H 0.000000 0.000000 0.000000 -0.000007 -0.000007 0.010254 21 H 0.000005 0.005227 -0.000470 0.005571 -0.005334 -0.027043 22 H 0.000005 -0.000470 0.005228 -0.005337 0.005571 -0.027053 19 20 21 22 1 C -0.188943 0.002583 0.354667 0.354649 2 C -0.000393 -0.000004 -0.037004 -0.036997 3 C -0.000077 0.000001 -0.003496 -0.003498 4 C -0.000003 0.000000 -0.000031 -0.000031 5 C 0.000000 0.000000 0.000001 0.000001 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000002 0.000001 11 H 0.000000 0.000000 0.000001 -0.000002 12 H 0.000000 0.000000 0.000005 0.000005 13 H 0.000000 0.000000 0.000005 0.000005 14 H 0.000009 0.000000 0.005227 -0.000470 15 H 0.000009 0.000000 -0.000470 0.005228 16 H 0.000731 -0.000007 0.005571 -0.005337 17 H 0.000733 -0.000007 -0.005334 0.005571 18 C 0.770448 0.010254 -0.027043 -0.027053 19 C 5.596230 0.345513 0.001123 0.001130 20 H 0.345513 0.457656 -0.000018 -0.000018 21 H 0.001123 -0.000018 0.578874 -0.038336 22 H 0.001130 -0.000018 -0.038336 0.578901 Mulliken charges: 1 1 C -0.403450 2 C -0.256992 3 C -0.251804 4 C -0.246742 5 C -0.247453 6 C -0.441740 7 H 0.142400 8 H 0.141980 9 H 0.141980 10 H 0.130655 11 H 0.130654 12 H 0.129251 13 H 0.129251 14 H 0.129147 15 H 0.129144 16 H 0.145333 17 H 0.145338 18 C 0.362997 19 C -0.526508 20 H 0.184048 21 H 0.166260 22 H 0.166252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070938 2 C 0.033679 3 C 0.006487 4 C 0.011760 5 C 0.013856 6 C -0.015380 18 C 0.362997 19 C -0.342460 APT charges: 1 1 C 0.158500 2 C 0.124735 3 C 0.113777 4 C 0.105227 5 C 0.139355 6 C 0.086925 7 H -0.045929 8 H -0.029973 9 H -0.029976 10 H -0.058502 11 H -0.058502 12 H -0.053253 13 H -0.053254 14 H -0.054074 15 H -0.054069 16 H -0.039631 17 H -0.039625 18 C 0.013292 19 C -0.359286 20 H 0.205506 21 H -0.035621 22 H -0.035622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087257 2 C 0.045480 3 C 0.005633 4 C -0.001280 5 C 0.022351 6 C -0.018953 18 C 0.013292 19 C -0.153779 Electronic spatial extent (au): = 2113.8421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8038 Y= -0.2465 Z= -0.0002 Tot= 0.8407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7841 YY= -51.0685 ZZ= -51.4503 XY= 1.6431 XZ= -0.0011 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0164 YY= 0.6991 ZZ= 0.3173 XY= 1.6431 XZ= -0.0011 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6882 YYY= -0.8830 ZZZ= 0.0000 XYY= 2.8505 XXY= 15.1622 XXZ= -0.0075 XZZ= -5.3254 YZZ= -0.9612 YYZ= -0.0008 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2473.9516 YYYY= -187.5943 ZZZZ= -94.2990 XXXY= 133.5724 XXXZ= -0.0433 YYYX= 1.4709 YYYZ= -0.0012 ZZZX= -0.0008 ZZZY= 0.0000 XXYY= -456.0990 XXZZ= -476.8364 YYZZ= -43.3188 XXYZ= -0.0115 YYXZ= -0.0028 ZZXY= -4.7708 N-N= 3.358765061790D+02 E-N=-1.395197475000D+03 KE= 3.100386294583D+02 Exact polarizability: 112.262 10.149 70.926 -0.003 -0.002 63.177 Approx polarizability: 131.367 21.688 104.813 -0.007 -0.005 93.825 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0007 -0.0006 7.7875 10.5097 29.9730 Low frequencies --- 57.7609 79.1907 80.2059 Diagonal vibrational polarizability: 1.8029900 3.5931386 5.4346519 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 A A Frequencies -- 57.5487 79.1906 80.1727 Red. masses -- 2.6423 3.6537 1.9870 Frc consts -- 0.0052 0.0135 0.0075 IR Inten -- 0.0525 0.0279 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.05 0.10 0.00 0.00 0.00 0.17 2 6 0.00 0.00 0.18 0.01 0.18 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.11 0.00 0.18 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.15 -0.05 0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.13 0.03 -0.04 0.00 0.00 0.00 -0.12 6 6 0.00 0.00 -0.13 -0.09 -0.21 0.00 0.00 0.00 0.15 7 1 0.00 0.00 -0.35 -0.01 -0.35 0.00 0.00 0.00 0.06 8 1 -0.12 -0.16 -0.01 -0.19 -0.22 0.01 0.04 -0.21 0.31 9 1 0.12 0.16 -0.01 -0.19 -0.21 0.00 -0.04 0.21 0.31 10 1 0.10 0.15 -0.24 0.11 -0.05 0.00 -0.06 0.18 -0.25 11 1 -0.10 -0.15 -0.24 0.12 -0.05 -0.01 0.06 -0.18 -0.25 12 1 -0.09 -0.15 0.26 -0.11 0.10 0.00 -0.01 -0.06 -0.01 13 1 0.09 0.15 0.26 -0.11 0.11 0.00 0.01 0.06 -0.01 14 1 0.02 0.07 0.05 0.02 0.18 0.00 0.00 0.00 -0.08 15 1 -0.02 -0.07 0.05 0.02 0.18 0.00 0.00 0.00 -0.08 16 1 0.01 -0.08 0.24 0.03 0.18 0.00 -0.07 0.13 -0.18 17 1 -0.01 0.08 0.24 0.03 0.17 -0.01 0.07 -0.13 -0.18 18 6 0.00 0.00 -0.06 0.03 -0.05 0.00 0.00 0.00 0.06 19 6 0.00 0.00 -0.20 0.15 -0.25 0.00 0.00 0.00 -0.06 20 1 0.00 0.00 -0.31 0.24 -0.40 0.00 0.00 0.00 -0.15 21 1 -0.08 0.00 0.07 -0.11 0.10 0.01 0.04 -0.19 0.32 22 1 0.08 0.00 0.07 -0.12 0.11 0.00 -0.03 0.19 0.32 4 5 6 A A A Frequencies -- 135.6465 152.9599 177.5953 Red. masses -- 2.0036 1.9972 3.5699 Frc consts -- 0.0217 0.0275 0.0663 IR Inten -- 0.0007 0.0001 0.0745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.07 -0.01 -0.19 0.00 2 6 0.00 0.00 0.19 0.00 0.00 0.09 0.09 -0.04 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 0.17 0.01 0.13 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 -0.16 0.06 0.19 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.11 0.12 0.08 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.09 -0.03 -0.14 0.00 7 1 0.00 0.00 0.26 0.00 0.00 0.05 0.08 -0.32 0.00 8 1 0.12 0.15 -0.07 0.05 -0.14 0.19 -0.16 -0.14 0.00 9 1 -0.12 -0.15 -0.07 -0.05 0.14 0.19 -0.16 -0.14 0.00 10 1 -0.07 -0.10 0.11 -0.08 0.06 -0.15 0.22 0.07 0.00 11 1 0.07 0.10 0.11 0.08 -0.06 -0.15 0.22 0.07 0.00 12 1 0.05 0.07 -0.19 -0.08 0.20 -0.31 0.05 0.18 0.00 13 1 -0.05 -0.07 -0.19 0.08 -0.20 -0.31 0.05 0.18 0.00 14 1 0.12 0.16 -0.26 0.07 -0.22 0.33 -0.06 0.13 0.00 15 1 -0.12 -0.16 -0.26 -0.07 0.22 0.33 -0.06 0.13 0.00 16 1 -0.09 -0.22 0.35 0.08 -0.03 0.11 0.19 -0.05 0.00 17 1 0.09 0.22 0.35 -0.08 0.03 0.11 0.19 -0.05 0.00 18 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.04 -0.16 0.00 19 6 0.00 0.00 -0.09 0.00 0.00 0.02 -0.21 0.13 0.00 20 1 0.00 0.00 -0.16 0.00 0.00 0.06 -0.32 0.31 0.00 21 1 -0.05 0.06 0.03 -0.04 0.11 -0.15 -0.05 -0.18 0.00 22 1 0.05 -0.06 0.03 0.04 -0.11 -0.15 -0.05 -0.18 0.00 7 8 9 A A A Frequencies -- 248.7618 275.2358 348.5530 Red. masses -- 1.1275 3.6663 3.7776 Frc consts -- 0.0411 0.1636 0.2704 IR Inten -- 0.0001 0.1011 0.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.18 0.05 0.00 -0.07 0.06 0.00 2 6 0.00 0.00 -0.01 -0.04 0.17 0.00 -0.15 -0.13 0.00 3 6 0.00 0.00 0.04 0.07 0.06 0.00 -0.08 -0.14 0.00 4 6 0.00 0.00 0.04 0.04 -0.07 0.00 0.15 0.11 0.00 5 6 0.00 0.00 -0.09 0.12 -0.14 0.00 0.19 0.13 0.00 6 6 0.00 0.00 0.01 0.27 0.03 0.00 0.07 -0.08 0.00 7 1 0.00 0.00 0.58 0.14 0.23 0.00 0.18 -0.26 0.00 8 1 0.33 0.33 -0.22 0.41 0.04 0.00 -0.06 -0.08 0.00 9 1 -0.33 -0.33 -0.22 0.41 0.04 0.00 -0.06 -0.08 0.00 10 1 0.00 0.09 -0.16 0.10 -0.13 -0.01 0.27 0.12 0.01 11 1 0.00 -0.09 -0.16 0.10 -0.13 0.01 0.27 0.12 -0.01 12 1 -0.05 -0.09 0.11 -0.02 -0.07 0.00 0.26 0.09 0.01 13 1 0.05 0.09 0.11 -0.02 -0.07 0.00 0.26 0.09 -0.01 14 1 -0.01 -0.02 0.05 0.14 0.06 0.00 -0.17 -0.12 -0.01 15 1 0.01 0.02 0.05 0.14 0.06 0.00 -0.17 -0.12 0.01 16 1 0.02 0.03 -0.03 -0.04 0.15 0.01 -0.23 -0.12 0.00 17 1 -0.02 -0.03 -0.03 -0.04 0.15 -0.01 -0.23 -0.12 0.00 18 6 0.00 0.00 -0.01 -0.14 -0.08 0.00 -0.16 0.20 0.00 19 6 0.00 0.00 0.01 -0.17 -0.04 0.00 0.01 -0.10 0.00 20 1 0.00 0.00 0.01 -0.17 -0.05 0.00 0.10 -0.25 0.00 21 1 0.00 -0.01 0.00 -0.27 0.05 0.00 0.03 0.06 0.00 22 1 0.00 0.01 0.00 -0.27 0.05 0.00 0.03 0.06 0.00 10 11 12 A A A Frequencies -- 358.8536 454.1091 537.6804 Red. masses -- 3.2486 2.9142 5.0102 Frc consts -- 0.2465 0.3541 0.8534 IR Inten -- 2.3083 0.0428 2.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.07 0.08 0.00 0.03 -0.15 0.00 2 6 0.00 0.00 -0.06 0.01 0.13 0.00 0.22 -0.03 0.00 3 6 0.00 0.00 0.01 0.17 -0.13 0.00 0.18 0.11 0.00 4 6 0.00 0.00 0.01 0.16 -0.12 0.00 0.01 -0.05 0.00 5 6 0.00 0.00 0.00 -0.02 0.14 0.00 -0.07 -0.03 0.00 6 6 0.00 0.00 0.00 -0.16 0.02 0.00 -0.08 0.03 0.00 7 1 0.00 0.00 0.01 -0.01 -0.23 0.00 -0.09 0.05 0.00 8 1 0.00 0.01 -0.01 -0.34 0.00 0.01 -0.07 0.03 0.00 9 1 0.00 -0.01 -0.01 -0.34 0.00 -0.01 -0.07 0.03 0.00 10 1 0.01 0.01 -0.01 -0.08 0.12 0.01 -0.12 -0.03 0.00 11 1 -0.01 -0.01 -0.01 -0.08 0.12 -0.01 -0.12 -0.03 0.00 12 1 0.00 -0.01 0.02 0.29 -0.12 -0.01 -0.04 -0.04 -0.01 13 1 0.00 0.01 0.02 0.29 -0.12 0.01 -0.04 -0.04 0.01 14 1 -0.03 -0.06 0.06 0.29 -0.12 -0.01 0.24 0.10 0.01 15 1 0.03 0.06 0.06 0.29 -0.12 0.01 0.24 0.10 -0.01 16 1 0.01 0.01 -0.07 -0.05 0.12 0.01 0.39 -0.04 0.00 17 1 -0.01 -0.01 -0.07 -0.05 0.12 -0.01 0.39 -0.04 0.00 18 6 0.00 0.00 0.40 -0.01 -0.10 0.00 -0.32 0.31 0.00 19 6 0.00 0.00 -0.19 -0.07 0.00 0.00 -0.06 -0.16 0.00 20 1 0.00 0.00 -0.34 -0.07 -0.01 0.00 -0.06 -0.17 0.00 21 1 0.25 0.37 -0.36 -0.17 0.08 0.00 0.17 -0.12 -0.03 22 1 -0.25 -0.37 -0.36 -0.17 0.08 0.00 0.17 -0.12 0.03 13 14 15 A A A Frequencies -- 597.1191 611.3999 740.1151 Red. masses -- 1.1934 1.1976 1.0623 Frc consts -- 0.2507 0.2638 0.3428 IR Inten -- 48.6029 48.8132 4.3299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 -0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.07 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.22 -0.14 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.22 -0.14 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.33 -0.21 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.33 -0.21 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.33 -0.21 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.33 -0.21 16 1 0.00 0.00 -0.01 0.03 -0.01 0.00 0.05 0.25 -0.16 17 1 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.05 -0.25 -0.16 18 6 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 19 6 0.00 0.00 0.13 -0.07 0.11 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.99 0.50 -0.86 0.00 0.00 0.00 0.01 21 1 0.01 0.04 -0.04 0.02 -0.01 0.00 -0.05 0.11 -0.07 22 1 -0.01 -0.04 -0.04 0.02 -0.01 0.00 0.05 -0.11 -0.07 16 17 18 A A A Frequencies -- 751.5452 803.8616 900.0274 Red. masses -- 1.1053 1.1888 1.2418 Frc consts -- 0.3678 0.4526 0.5927 IR Inten -- 0.0764 0.3723 0.3197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.08 2 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 3 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.08 5 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 7 1 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.15 8 1 0.12 -0.13 0.09 0.20 -0.17 0.11 0.23 -0.19 0.10 9 1 -0.12 0.13 0.09 -0.20 0.17 0.11 -0.23 0.19 0.10 10 1 -0.03 -0.32 0.19 0.09 -0.26 0.14 0.26 -0.06 0.02 11 1 0.03 0.32 0.19 -0.09 0.26 0.14 -0.26 0.06 0.02 12 1 -0.10 -0.19 0.12 -0.15 0.17 -0.08 0.09 0.25 -0.11 13 1 0.10 0.19 0.12 0.15 -0.17 -0.08 -0.09 -0.25 -0.11 14 1 0.11 0.12 -0.07 -0.08 0.26 -0.13 -0.20 -0.17 0.08 15 1 -0.11 -0.12 -0.07 0.08 -0.26 -0.13 0.20 0.17 0.08 16 1 0.00 0.33 -0.20 0.16 -0.16 0.08 -0.26 -0.08 0.04 17 1 0.00 -0.33 -0.20 -0.16 0.16 0.08 0.26 0.08 0.04 18 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.04 21 1 -0.09 0.22 -0.12 0.10 -0.27 0.14 -0.05 0.25 -0.11 22 1 0.09 -0.22 -0.12 -0.10 0.27 0.14 0.05 -0.25 -0.11 19 20 21 A A A Frequencies -- 902.5735 954.5067 1010.7103 Red. masses -- 2.0363 4.4735 1.1928 Frc consts -- 0.9774 2.4014 0.7179 IR Inten -- 1.9120 0.3628 0.1543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.24 0.30 0.00 0.00 0.00 -0.07 2 6 0.02 -0.05 0.00 0.17 -0.03 0.00 0.00 0.00 0.07 3 6 0.06 -0.04 0.00 -0.02 -0.12 0.00 0.00 0.00 -0.04 4 6 0.10 0.15 0.00 -0.13 0.05 0.00 0.00 0.00 0.00 5 6 -0.03 -0.14 0.00 -0.04 0.07 0.00 0.00 0.00 0.05 6 6 -0.15 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 -0.05 7 1 -0.50 0.56 0.00 0.19 -0.18 0.00 0.00 0.00 0.13 8 1 0.25 0.05 -0.04 0.01 -0.06 0.01 0.18 -0.16 0.07 9 1 0.25 0.05 0.04 0.01 -0.06 -0.01 -0.18 0.16 0.07 10 1 0.17 -0.14 0.00 -0.08 0.08 0.00 0.28 0.11 -0.05 11 1 0.17 -0.14 0.00 -0.08 0.08 0.00 -0.28 -0.11 -0.05 12 1 0.15 0.14 0.01 -0.18 0.05 0.00 0.35 -0.03 0.00 13 1 0.15 0.14 -0.01 -0.18 0.05 0.00 -0.35 0.03 0.00 14 1 -0.02 -0.03 -0.01 -0.10 -0.12 0.00 0.30 -0.12 0.04 15 1 -0.02 -0.03 0.01 -0.10 -0.12 0.00 -0.30 0.12 0.04 16 1 -0.06 -0.04 0.00 0.06 -0.01 -0.01 0.17 0.17 -0.07 17 1 -0.06 -0.04 0.00 0.06 -0.01 0.01 -0.17 -0.17 -0.07 18 6 -0.01 -0.03 0.00 -0.10 -0.13 0.00 0.00 0.00 0.03 19 6 -0.03 -0.02 0.00 -0.21 -0.12 0.00 0.00 0.00 0.00 20 1 -0.05 0.00 0.00 -0.27 -0.08 0.00 0.00 0.00 -0.03 21 1 0.00 0.07 0.01 0.34 0.27 0.01 -0.02 -0.17 0.07 22 1 0.00 0.07 -0.01 0.34 0.27 -0.01 0.02 0.17 0.07 22 23 24 A A A Frequencies -- 1025.6986 1032.7747 1060.7062 Red. masses -- 3.3557 3.2128 2.5923 Frc consts -- 2.0801 2.0191 1.7184 IR Inten -- 0.1480 0.3687 0.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.00 0.12 -0.18 0.00 -0.09 0.04 0.00 2 6 -0.15 0.10 0.00 -0.01 0.27 0.00 0.22 0.05 0.00 3 6 -0.11 0.13 0.00 -0.09 -0.17 0.00 -0.19 -0.08 0.00 4 6 0.10 -0.13 0.00 -0.06 0.04 0.00 -0.02 -0.08 0.00 5 6 0.15 -0.10 0.00 -0.07 0.11 0.00 0.14 -0.03 0.00 6 6 -0.11 0.12 0.00 0.02 -0.13 0.00 -0.08 0.07 0.00 7 1 -0.06 0.03 0.00 -0.23 0.28 0.00 -0.09 0.09 0.00 8 1 -0.22 0.11 0.00 0.36 -0.07 -0.04 -0.09 0.08 -0.01 9 1 -0.22 0.11 0.00 0.36 -0.07 0.04 -0.09 0.08 0.01 10 1 0.16 -0.10 0.00 0.14 0.10 0.00 0.27 -0.04 0.00 11 1 0.16 -0.10 0.00 0.14 0.10 0.00 0.27 -0.04 0.00 12 1 0.09 -0.13 0.00 0.19 0.03 0.00 0.01 -0.10 0.01 13 1 0.09 -0.13 0.00 0.19 0.03 0.00 0.01 -0.10 -0.01 14 1 -0.13 0.14 0.00 0.07 -0.16 -0.01 -0.32 -0.09 0.01 15 1 -0.13 0.14 0.00 0.07 -0.16 0.01 -0.32 -0.09 -0.01 16 1 -0.18 0.11 0.00 0.02 0.25 0.02 0.39 0.05 0.00 17 1 -0.18 0.11 0.00 0.02 0.25 -0.02 0.39 0.05 0.00 18 6 -0.04 -0.04 0.00 -0.03 0.04 0.00 0.00 0.02 0.00 19 6 -0.09 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 20 1 -0.09 -0.07 0.00 0.02 -0.05 0.00 0.03 0.02 0.00 21 1 0.43 -0.05 0.00 0.10 -0.14 -0.02 -0.23 0.06 -0.01 22 1 0.43 -0.05 0.00 0.10 -0.14 0.02 -0.23 0.06 0.01 25 26 27 A A A Frequencies -- 1073.6754 1143.3459 1154.6367 Red. masses -- 2.2649 2.4031 1.4016 Frc consts -- 1.5383 1.8509 1.1009 IR Inten -- 0.0901 2.7538 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.03 0.07 0.00 0.00 0.00 -0.12 2 6 0.05 0.00 0.00 -0.03 -0.11 0.00 0.00 0.00 0.09 3 6 -0.14 0.09 0.00 -0.01 0.14 0.00 0.00 0.00 -0.07 4 6 0.21 -0.04 0.00 -0.06 -0.18 0.00 0.00 0.00 0.05 5 6 -0.17 -0.01 0.00 0.03 0.19 0.00 0.00 0.00 -0.04 6 6 0.07 -0.07 0.00 -0.05 -0.12 0.00 0.00 0.00 0.02 7 1 0.06 -0.06 0.00 -0.32 0.33 0.00 0.00 0.00 -0.05 8 1 0.10 -0.09 0.01 0.37 -0.02 -0.06 -0.06 0.06 -0.02 9 1 0.10 -0.09 -0.01 0.37 -0.02 0.06 0.06 -0.06 -0.02 10 1 -0.38 -0.01 0.01 0.25 0.16 0.01 -0.07 -0.08 0.03 11 1 -0.38 -0.01 -0.01 0.25 0.16 -0.01 0.07 0.08 0.03 12 1 0.40 -0.04 0.00 0.08 -0.17 -0.01 -0.12 0.12 -0.04 13 1 0.40 -0.04 0.00 0.08 -0.17 0.01 0.12 -0.12 -0.04 14 1 -0.30 0.10 0.00 0.15 0.11 0.01 -0.21 -0.14 0.05 15 1 -0.30 0.10 0.00 0.15 0.11 -0.01 0.21 0.14 0.05 16 1 0.13 0.01 -0.01 0.11 -0.11 -0.01 -0.27 0.21 -0.06 17 1 0.13 0.01 0.01 0.11 -0.11 0.01 0.27 -0.21 -0.06 18 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.07 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 -0.05 21 1 0.00 0.04 0.00 0.10 0.04 0.01 -0.42 -0.24 0.09 22 1 0.00 0.04 0.00 0.10 0.04 -0.01 0.42 0.24 0.09 28 29 30 A A A Frequencies -- 1238.3241 1263.8695 1295.4099 Red. masses -- 1.5786 1.2752 1.2842 Frc consts -- 1.4262 1.2002 1.2697 IR Inten -- 0.0634 5.5660 0.2547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.06 0.03 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.04 -0.07 -0.01 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 0.08 -0.07 -0.01 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.12 -0.05 0.05 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 0.14 -0.03 -0.05 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 -0.10 0.02 0.04 0.00 0.00 0.00 0.07 7 1 0.00 0.00 0.18 0.10 -0.10 0.00 0.00 0.00 -0.12 8 1 0.20 -0.22 0.08 -0.10 -0.01 0.03 -0.11 0.15 -0.05 9 1 -0.20 0.22 0.08 -0.10 -0.01 -0.03 0.11 -0.15 -0.05 10 1 -0.06 0.28 -0.08 0.11 -0.05 -0.01 0.30 -0.13 0.02 11 1 0.06 -0.28 -0.08 0.11 -0.05 0.01 -0.30 0.13 0.02 12 1 -0.12 -0.23 0.07 0.29 0.02 0.00 0.29 -0.07 0.01 13 1 0.12 0.23 0.07 0.29 0.02 0.00 -0.29 0.07 0.01 14 1 -0.19 0.18 -0.05 0.38 -0.03 0.00 0.14 0.15 -0.04 15 1 0.19 -0.18 -0.05 0.38 -0.03 0.00 -0.14 -0.15 -0.04 16 1 -0.23 -0.07 0.02 0.38 -0.03 0.00 -0.11 -0.17 0.04 17 1 0.23 0.07 0.02 0.38 -0.03 0.00 0.11 0.17 0.04 18 6 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 -0.02 21 1 -0.27 -0.02 0.01 0.26 -0.02 0.02 -0.39 0.04 0.00 22 1 0.27 0.02 0.01 0.26 -0.02 -0.02 0.39 -0.04 0.00 31 32 33 A A A Frequencies -- 1327.4678 1333.5039 1347.7009 Red. masses -- 1.3285 1.1067 1.0872 Frc consts -- 1.3793 1.1595 1.1634 IR Inten -- 0.9634 0.0770 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 2 6 0.05 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 3 6 -0.02 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 4 6 -0.08 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.06 5 6 -0.07 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.02 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 7 1 0.12 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.05 8 1 -0.05 -0.03 0.04 0.07 -0.08 0.02 0.02 -0.04 0.01 9 1 -0.05 -0.03 -0.04 -0.07 0.08 0.02 -0.02 0.04 0.01 10 1 0.30 -0.04 0.00 -0.37 0.01 0.00 -0.10 0.04 0.00 11 1 0.30 -0.04 0.00 0.37 -0.01 0.00 0.10 -0.04 0.00 12 1 0.38 -0.03 0.00 0.11 0.09 -0.02 -0.28 0.12 -0.02 13 1 0.38 -0.03 0.00 -0.11 -0.09 -0.02 0.28 -0.12 -0.02 14 1 0.10 0.02 0.01 0.02 -0.06 0.01 0.56 -0.04 0.00 15 1 0.10 0.02 -0.01 -0.02 0.06 0.01 -0.56 0.04 0.00 16 1 -0.27 -0.01 0.00 0.41 -0.11 0.01 -0.24 -0.08 0.02 17 1 -0.27 -0.01 0.00 -0.41 0.11 0.01 0.24 0.08 0.02 18 6 -0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.37 0.06 -0.03 -0.37 0.10 -0.01 -0.05 -0.01 0.00 22 1 -0.37 0.06 0.03 0.37 -0.10 -0.01 0.05 0.01 0.00 34 35 36 A A A Frequencies -- 1352.8387 1381.7708 1414.0806 Red. masses -- 1.0863 1.4056 1.5012 Frc consts -- 1.1714 1.5812 1.7686 IR Inten -- 0.8022 4.5736 1.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.12 0.00 0.00 -0.09 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 -0.03 0.00 0.14 -0.01 0.00 3 6 0.00 0.00 0.06 -0.08 0.00 0.00 -0.07 0.02 0.00 4 6 0.00 0.00 0.03 0.01 0.03 0.00 -0.06 0.02 0.00 5 6 0.00 0.00 -0.04 0.10 0.00 0.00 0.10 -0.01 0.00 6 6 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.01 -0.02 0.00 7 1 0.00 0.00 0.01 -0.11 0.12 0.00 -0.08 0.10 0.00 8 1 0.06 -0.05 0.01 0.00 0.06 -0.06 -0.03 0.06 -0.06 9 1 -0.06 0.05 0.01 0.00 0.06 0.06 -0.03 0.06 0.06 10 1 -0.40 -0.05 0.01 -0.37 0.03 0.00 -0.31 0.02 -0.01 11 1 0.40 0.05 0.01 -0.37 0.03 0.00 -0.31 0.02 0.01 12 1 0.44 0.03 -0.01 -0.05 0.01 0.01 0.21 -0.01 0.01 13 1 -0.44 -0.03 -0.01 -0.05 0.01 -0.01 0.21 -0.01 -0.01 14 1 0.02 0.10 -0.01 0.34 -0.02 0.00 0.21 -0.01 0.01 15 1 -0.02 -0.10 -0.01 0.34 -0.02 0.00 0.21 -0.01 -0.01 16 1 -0.30 0.03 0.00 0.16 -0.03 -0.01 -0.44 0.05 -0.01 17 1 0.30 -0.03 0.00 0.16 -0.03 0.01 -0.44 0.05 0.01 18 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 21 1 0.16 -0.05 0.01 -0.41 0.09 -0.04 0.26 -0.08 0.03 22 1 -0.16 0.05 0.01 -0.41 0.09 0.04 0.26 -0.08 -0.03 37 38 39 A A A Frequencies -- 1426.8970 1443.2338 1505.9036 Red. masses -- 1.6370 1.2489 1.0826 Frc consts -- 1.9637 1.5327 1.4464 IR Inten -- 0.2394 1.2444 0.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.00 2 6 0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 3 6 -0.14 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 4 6 0.15 -0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.00 5 6 -0.10 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 -0.12 0.08 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.00 0.26 -0.50 0.00 0.00 0.00 0.00 8 1 -0.09 -0.02 0.01 0.50 -0.18 0.18 0.00 0.00 0.00 9 1 -0.09 -0.02 -0.01 0.50 -0.18 -0.18 0.00 0.00 0.00 10 1 0.27 -0.01 0.00 -0.06 -0.02 0.01 0.00 0.03 -0.02 11 1 0.27 -0.01 0.00 -0.06 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.44 0.02 0.00 -0.05 0.03 -0.01 0.00 -0.08 0.06 13 1 -0.44 0.02 0.00 -0.05 0.03 0.01 0.00 -0.08 -0.06 14 1 0.39 -0.03 0.00 0.09 -0.01 0.00 -0.01 0.06 -0.05 15 1 0.39 -0.03 0.00 0.09 -0.01 0.00 -0.01 0.06 0.05 16 1 -0.19 0.01 -0.01 -0.04 0.01 0.00 0.03 0.15 -0.12 17 1 -0.19 0.01 0.01 -0.04 0.01 0.00 0.03 0.15 0.12 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.02 0.01 0.01 -0.01 0.00 -0.10 -0.51 0.42 22 1 0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.10 -0.51 -0.42 40 41 42 A A A Frequencies -- 1516.5774 1516.9285 1525.5723 Red. masses -- 1.0746 1.0703 1.0740 Frc consts -- 1.4562 1.4511 1.4728 IR Inten -- 0.0795 0.5557 0.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 2 6 0.01 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 3 6 0.00 -0.06 0.00 0.01 0.01 0.00 0.01 0.00 0.00 4 6 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 0.03 -0.05 0.00 -0.05 0.08 0.00 0.11 -0.19 0.00 8 1 0.02 0.06 -0.05 -0.02 -0.15 0.12 0.08 0.29 -0.22 9 1 0.02 0.06 0.05 -0.02 -0.15 -0.12 0.08 0.29 0.22 10 1 0.01 -0.02 0.02 0.01 0.40 -0.32 0.03 -0.20 0.16 11 1 0.01 -0.02 -0.02 0.01 0.40 0.32 0.03 -0.20 -0.16 12 1 -0.01 -0.25 0.20 -0.02 -0.30 0.24 -0.02 -0.24 0.20 13 1 -0.01 -0.25 -0.20 -0.02 -0.30 -0.24 -0.02 -0.24 -0.20 14 1 0.03 0.42 -0.34 -0.01 -0.06 0.05 0.00 -0.04 0.03 15 1 0.03 0.42 0.34 -0.01 -0.06 -0.05 0.00 -0.04 -0.03 16 1 -0.02 -0.24 0.19 0.01 0.13 -0.10 0.02 0.30 -0.25 17 1 -0.02 -0.24 -0.19 0.01 0.13 0.10 0.02 0.30 0.25 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 -0.02 0.02 0.09 -0.08 0.02 0.11 -0.09 22 1 0.00 0.02 0.02 0.02 0.09 0.08 0.02 0.11 0.09 43 44 45 A A A Frequencies -- 1530.2810 1536.0180 1544.2348 Red. masses -- 1.0407 1.0836 1.0934 Frc consts -- 1.4359 1.5064 1.5363 IR Inten -- 5.9069 0.3973 4.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.05 0.00 5 6 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.01 0.05 0.00 6 6 0.00 0.00 -0.05 -0.02 -0.03 0.00 0.01 0.02 0.00 7 1 0.00 0.00 0.71 0.11 -0.22 0.00 -0.07 0.15 0.00 8 1 -0.48 -0.12 0.05 0.09 0.32 -0.25 -0.05 -0.22 0.17 9 1 0.48 0.12 0.05 0.09 0.32 0.25 -0.05 -0.22 -0.17 10 1 0.02 -0.03 0.00 0.04 0.15 -0.14 -0.04 -0.27 0.23 11 1 -0.02 0.03 0.00 0.04 0.15 0.14 -0.04 -0.27 -0.23 12 1 0.03 0.00 0.00 -0.01 -0.05 0.05 -0.01 -0.28 0.23 13 1 -0.03 0.00 0.00 -0.01 -0.05 -0.05 -0.01 -0.28 -0.23 14 1 -0.01 0.00 0.00 -0.01 -0.24 0.20 -0.01 -0.24 0.20 15 1 0.01 0.00 0.00 -0.01 -0.24 -0.20 -0.01 -0.24 -0.20 16 1 0.00 0.00 0.00 -0.01 -0.28 0.23 -0.01 -0.17 0.14 17 1 0.00 0.00 0.00 -0.01 -0.28 -0.23 -0.01 -0.17 -0.14 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.01 -0.05 0.04 22 1 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.01 -0.05 -0.04 46 47 48 A A A Frequencies -- 2239.9074 3013.1294 3017.3495 Red. masses -- 5.9820 1.0584 1.0589 Frc consts -- 17.6831 5.6617 5.6799 IR Inten -- 4.6522 0.7673 7.9128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.02 9 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 10 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.20 -0.28 11 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.20 0.28 12 1 0.00 0.00 0.00 -0.01 -0.22 -0.32 0.02 0.30 0.42 13 1 0.00 0.00 0.00 -0.01 -0.22 0.32 0.02 0.30 -0.42 14 1 0.00 0.00 0.00 0.02 0.33 0.47 0.01 0.18 0.26 15 1 0.00 0.00 0.00 0.02 0.33 -0.47 0.01 0.19 -0.26 16 1 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.07 17 1 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.07 18 6 0.47 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.34 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.63 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 -0.02 0.01 -0.01 -0.05 -0.08 0.00 -0.03 -0.04 22 1 -0.04 -0.02 -0.01 -0.01 -0.05 0.08 0.00 -0.03 0.04 49 50 51 A A A Frequencies -- 3024.7786 3028.5655 3035.4194 Red. masses -- 1.0585 1.0602 1.1004 Frc consts -- 5.7062 5.7293 5.9735 IR Inten -- 10.8755 64.1627 0.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 5 6 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.03 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 -0.05 -0.07 0.00 0.01 0.02 9 1 0.00 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.01 0.02 10 1 0.00 -0.04 -0.06 0.02 0.35 0.49 -0.01 -0.13 -0.17 11 1 0.00 -0.04 0.06 0.02 0.35 -0.49 0.01 0.13 -0.17 12 1 0.00 -0.03 -0.04 0.01 0.15 0.21 0.02 0.30 0.39 13 1 0.00 -0.03 0.04 0.01 0.15 -0.21 -0.02 -0.30 0.39 14 1 0.00 0.04 0.05 0.00 0.12 0.17 -0.01 -0.27 -0.36 15 1 0.00 0.04 -0.05 0.00 0.12 -0.17 0.01 0.27 -0.35 16 1 -0.01 -0.08 -0.12 0.00 -0.06 -0.09 0.00 0.05 0.06 17 1 -0.01 -0.08 0.12 0.00 -0.06 0.09 0.00 -0.05 0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.39 0.56 0.00 0.03 0.04 0.00 0.01 0.01 22 1 0.03 0.39 -0.55 0.00 0.03 -0.04 0.00 -0.01 0.01 52 53 54 A A A Frequencies -- 3042.3699 3047.0529 3047.9008 Red. masses -- 1.0361 1.1027 1.0595 Frc consts -- 5.6502 6.0323 5.7988 IR Inten -- 33.2527 2.5381 58.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 6 6 0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.43 -0.28 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 8 1 0.00 0.35 0.49 0.00 -0.05 -0.07 0.00 0.03 0.04 9 1 0.00 0.35 -0.49 0.00 0.05 -0.07 0.00 0.03 -0.04 10 1 0.00 0.02 0.02 0.01 0.27 0.35 0.00 0.02 0.03 11 1 0.00 0.02 -0.02 -0.01 -0.27 0.36 0.00 0.02 -0.03 12 1 0.00 0.04 0.05 0.00 -0.13 -0.17 0.00 0.05 0.07 13 1 0.00 0.04 -0.05 0.00 0.13 -0.17 0.00 0.05 -0.07 14 1 0.00 0.00 0.00 -0.01 -0.26 -0.34 0.00 0.06 0.09 15 1 0.00 0.00 0.00 0.01 0.25 -0.33 0.00 0.07 -0.09 16 1 0.00 -0.04 -0.06 0.01 0.12 0.16 0.03 0.39 0.55 17 1 0.00 -0.04 0.06 -0.01 -0.13 0.17 0.03 0.39 -0.55 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 -0.01 -0.09 -0.12 0.01 0.08 0.11 22 1 0.00 -0.01 0.01 0.01 0.09 -0.12 0.01 0.08 -0.11 55 56 57 A A A Frequencies -- 3052.3684 3068.1370 3092.1022 Red. masses -- 1.1025 1.1057 1.1058 Frc consts -- 6.0519 6.1324 6.2294 IR Inten -- 6.0298 34.4189 70.1205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.03 2 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 3 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 5 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.00 0.11 0.14 0.00 -0.04 -0.06 9 1 0.00 -0.02 0.03 0.00 -0.11 0.14 0.00 0.04 -0.06 10 1 0.00 -0.10 -0.14 -0.02 -0.26 -0.34 0.00 0.02 0.03 11 1 0.01 0.10 -0.14 0.02 0.26 -0.34 0.00 -0.02 0.03 12 1 0.00 0.01 0.01 -0.01 -0.26 -0.35 0.00 0.07 0.10 13 1 0.00 -0.01 0.01 0.01 0.26 -0.35 0.00 -0.07 0.10 14 1 0.00 0.07 0.10 0.00 -0.14 -0.18 0.01 0.14 0.18 15 1 0.00 -0.07 0.10 0.00 0.14 -0.18 -0.01 -0.14 0.18 16 1 0.01 0.11 0.15 0.00 0.10 0.14 0.03 0.37 0.49 17 1 -0.01 -0.11 0.15 0.00 -0.10 0.14 -0.03 -0.37 0.49 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.39 -0.51 0.01 0.07 0.10 0.00 0.13 0.17 22 1 0.03 0.39 -0.51 -0.01 -0.07 0.10 0.00 -0.13 0.17 58 59 60 A A A Frequencies -- 3107.1086 3111.7949 3495.0382 Red. masses -- 1.1028 1.1019 1.1598 Frc consts -- 6.2730 6.2865 8.3469 IR Inten -- 72.0796 43.9469 58.4797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.09 -0.06 -0.07 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.72 0.45 0.00 0.00 0.00 0.00 8 1 0.00 -0.40 -0.54 -0.01 0.20 0.30 0.00 0.00 0.00 9 1 0.00 0.40 -0.54 -0.01 0.20 -0.30 0.00 0.00 0.00 10 1 0.00 -0.12 -0.15 0.00 0.04 0.05 0.00 0.00 0.00 11 1 0.00 0.12 -0.15 0.00 0.04 -0.05 0.00 0.00 0.00 12 1 -0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.01 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.06 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.50 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 110.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 170.650848 3322.868444 3426.720860 X 0.999996 -0.002874 -0.000002 Y 0.002874 0.999996 -0.000003 Z 0.000002 0.000003 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50755 0.02607 0.02528 Rotational constants (GHZ): 10.57564 0.54313 0.52667 Zero-point vibrational energy 523920.3 (Joules/Mol) 125.21996 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.80 113.94 115.35 195.16 220.07 (Kelvin) 255.52 357.91 396.00 501.49 516.31 653.36 773.60 859.12 879.67 1064.86 1081.30 1156.58 1294.94 1298.60 1373.32 1454.18 1475.75 1485.93 1526.12 1544.78 1645.02 1661.26 1781.67 1818.42 1863.80 1909.93 1918.61 1939.04 1946.43 1988.06 2034.54 2052.98 2076.49 2166.66 2182.01 2182.52 2194.96 2201.73 2209.98 2221.81 3222.72 4335.22 4341.29 4351.98 4357.42 4367.29 4377.29 4384.02 4385.24 4391.67 4414.36 4448.84 4470.43 4477.17 5028.57 Zero-point correction= 0.199551 (Hartree/Particle) Thermal correction to Energy= 0.209837 Thermal correction to Enthalpy= 0.210781 Thermal correction to Gibbs Free Energy= 0.163731 Sum of electronic and zero-point Energies= -313.022665 Sum of electronic and thermal Energies= -313.012379 Sum of electronic and thermal Enthalpies= -313.011434 Sum of electronic and thermal Free Energies= -313.058485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.675 36.354 99.027 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.005 Rotational 0.889 2.981 29.054 Vibrational 129.897 30.393 29.968 Vibration 1 0.596 1.974 4.540 Vibration 2 0.600 1.963 3.911 Vibration 3 0.600 1.963 3.887 Vibration 4 0.613 1.918 2.864 Vibration 5 0.619 1.899 2.635 Vibration 6 0.628 1.870 2.354 Vibration 7 0.662 1.765 1.739 Vibration 8 0.677 1.719 1.563 Vibration 9 0.726 1.578 1.173 Vibration 10 0.734 1.557 1.127 Vibration 11 0.813 1.352 0.783 Vibration 12 0.893 1.167 0.570 Vibration 13 0.955 1.038 0.455 Vibration 14 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.488932D-75 -75.310752 -173.409414 Total V=0 0.299233D+17 16.476010 37.937414 Vib (Bot) 0.215754D-88 -88.666041 -204.161104 Vib (Bot) 1 0.358931D+01 0.555011 1.277961 Vib (Bot) 2 0.260093D+01 0.415129 0.955870 Vib (Bot) 3 0.256868D+01 0.409710 0.943392 Vib (Bot) 4 0.150075D+01 0.176307 0.405962 Vib (Bot) 5 0.132449D+01 0.122049 0.281029 Vib (Bot) 6 0.113188D+01 0.053800 0.123879 Vib (Bot) 7 0.785032D+00 -0.105113 -0.242031 Vib (Bot) 8 0.700279D+00 -0.154729 -0.356277 Vib (Bot) 9 0.529827D+00 -0.275866 -0.635206 Vib (Bot) 10 0.511157D+00 -0.291446 -0.671079 Vib (Bot) 11 0.376373D+00 -0.424382 -0.977176 Vib (Bot) 12 0.295310D+00 -0.529722 -1.219730 Vib (Bot) 13 0.250808D+00 -0.600659 -1.383069 Vib (Bot) 14 0.241358D+00 -0.617338 -1.421473 Vib (V=0) 0.132045D+04 3.120720 7.185724 Vib (V=0) 1 0.412397D+01 0.615316 1.416817 Vib (V=0) 2 0.314856D+01 0.498111 1.146944 Vib (V=0) 3 0.311689D+01 0.493722 1.136836 Vib (V=0) 4 0.208185D+01 0.318449 0.733255 Vib (V=0) 5 0.191573D+01 0.282333 0.650097 Vib (V=0) 6 0.173740D+01 0.239899 0.552388 Vib (V=0) 7 0.143074D+01 0.155560 0.358191 Vib (V=0) 8 0.136046D+01 0.133686 0.307822 Vib (V=0) 9 0.122850D+01 0.089376 0.205796 Vib (V=0) 10 0.121504D+01 0.084590 0.194776 Vib (V=0) 11 0.112582D+01 0.051471 0.118516 Vib (V=0) 12 0.108070D+01 0.033704 0.077605 Vib (V=0) 13 0.105938D+01 0.025051 0.057683 Vib (V=0) 14 0.105521D+01 0.023337 0.053736 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.454143D+08 7.657193 17.631338 Rotational 0.498995D+06 5.698097 13.120352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011812 0.000007100 -0.000000238 2 6 -0.000007695 0.000011610 -0.000000924 3 6 0.000026957 0.000001200 0.000027847 4 6 -0.000022571 -0.000000468 -0.000021642 5 6 0.000029482 -0.000020255 0.000002899 6 6 -0.000023490 0.000021442 0.000005789 7 1 -0.000006268 0.000006628 0.000002615 8 1 0.000008523 0.000002031 -0.000000862 9 1 0.000001985 -0.000006627 0.000005338 10 1 -0.000010343 0.000000490 0.000000730 11 1 -0.000004790 0.000008162 -0.000004577 12 1 0.000009655 0.000001986 0.000001777 13 1 0.000004622 -0.000006033 0.000007430 14 1 -0.000011739 -0.000005604 -0.000003590 15 1 -0.000003057 0.000005648 -0.000011084 16 1 0.000002249 -0.000002527 0.000006733 17 1 0.000001101 0.000006664 -0.000000852 18 6 -0.000045729 -0.000065547 -0.000079555 19 6 0.000004561 0.000023693 0.000029222 20 1 0.000010761 -0.000023003 -0.000028670 21 1 0.000011917 0.000021738 0.000041003 22 1 0.000012059 0.000011674 0.000020610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079555 RMS 0.000019441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101504 RMS 0.000014842 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 --- 0.00210 0.00233 0.00264 0.00307 0.00336 Eigenvalues --- 0.01291 0.03277 0.03461 0.03477 0.03775 Eigenvalues --- 0.04013 0.04021 0.04073 0.04092 0.04146 Eigenvalues --- 0.04756 0.04768 0.05057 0.05234 0.06513 Eigenvalues --- 0.07014 0.07245 0.07486 0.07568 0.09564 Eigenvalues --- 0.09969 0.10701 0.12364 0.12642 0.13314 Eigenvalues --- 0.13685 0.13868 0.15384 0.16316 0.16527 Eigenvalues --- 0.16841 0.18820 0.21497 0.23268 0.27686 Eigenvalues --- 0.28076 0.28671 0.29600 0.31283 0.32234 Eigenvalues --- 0.32328 0.32491 0.32582 0.32658 0.33049 Eigenvalues --- 0.33146 0.33314 0.33493 0.33679 0.33714 Eigenvalues --- 0.33956 0.34601 0.35814 0.41763 1.11220 Angle between quadratic step and forces= 45.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027157 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91690 -0.00002 0.00000 -0.00006 -0.00006 2.91684 R2 2.76601 -0.00010 0.00000 -0.00024 -0.00024 2.76577 R3 2.07758 -0.00002 0.00000 -0.00007 -0.00007 2.07752 R4 2.07756 -0.00001 0.00000 -0.00004 -0.00004 2.07752 R5 2.89695 -0.00002 0.00000 -0.00006 -0.00006 2.89689 R6 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 R7 2.07422 0.00000 0.00000 -0.00001 -0.00001 2.07421 R8 2.89886 -0.00002 0.00000 -0.00007 -0.00007 2.89878 R9 2.07917 0.00001 0.00000 0.00005 0.00005 2.07922 R10 2.07917 0.00001 0.00000 0.00004 0.00004 2.07922 R11 2.89931 -0.00002 0.00000 -0.00004 -0.00004 2.89927 R12 2.07891 0.00001 0.00000 0.00003 0.00003 2.07894 R13 2.07891 0.00001 0.00000 0.00003 0.00003 2.07894 R14 2.89528 -0.00003 0.00000 -0.00012 -0.00012 2.89516 R15 2.07745 0.00001 0.00000 0.00003 0.00003 2.07748 R16 2.07745 0.00001 0.00000 0.00003 0.00003 2.07748 R17 2.07108 -0.00001 0.00000 -0.00001 -0.00001 2.07107 R18 2.07301 0.00001 0.00000 0.00002 0.00002 2.07303 R19 2.07301 0.00001 0.00000 0.00002 0.00002 2.07303 R20 2.28239 0.00000 0.00000 0.00000 0.00000 2.28240 R21 2.01472 -0.00004 0.00000 -0.00009 -0.00009 2.01463 A1 1.97632 0.00000 0.00000 -0.00010 -0.00010 1.97621 A2 1.90835 0.00002 0.00000 0.00009 0.00009 1.90844 A3 1.90835 0.00001 0.00000 0.00008 0.00008 1.90844 A4 1.90893 -0.00003 0.00000 -0.00024 -0.00024 1.90869 A5 1.90876 -0.00001 0.00000 -0.00007 -0.00007 1.90869 A6 1.84878 0.00001 0.00000 0.00027 0.00027 1.84905 A7 1.96451 -0.00002 0.00000 -0.00009 -0.00009 1.96441 A8 1.90102 0.00001 0.00000 0.00004 0.00004 1.90106 A9 1.90109 0.00000 0.00000 -0.00003 -0.00003 1.90106 A10 1.91880 0.00001 0.00000 0.00008 0.00008 1.91888 A11 1.91883 0.00001 0.00000 0.00006 0.00006 1.91888 A12 1.85631 -0.00001 0.00000 -0.00005 -0.00005 1.85626 A13 1.97709 0.00002 0.00000 0.00017 0.00017 1.97726 A14 1.90842 -0.00001 0.00000 -0.00003 -0.00003 1.90839 A15 1.90842 -0.00001 0.00000 -0.00002 -0.00002 1.90839 A16 1.90752 -0.00001 0.00000 -0.00003 -0.00003 1.90749 A17 1.90751 0.00000 0.00000 -0.00002 -0.00002 1.90749 A18 1.85061 0.00000 0.00000 -0.00008 -0.00008 1.85053 A19 1.98134 -0.00001 0.00000 -0.00006 -0.00006 1.98128 A20 1.90761 0.00001 0.00000 0.00005 0.00005 1.90766 A21 1.90761 0.00001 0.00000 0.00005 0.00005 1.90766 A22 1.90645 0.00000 0.00000 0.00000 0.00000 1.90646 A23 1.90645 0.00000 0.00000 0.00000 0.00000 1.90646 A24 1.84976 0.00000 0.00000 -0.00005 -0.00005 1.84972 A25 1.97543 -0.00001 0.00000 0.00001 0.00001 1.97544 A26 1.90613 0.00000 0.00000 -0.00004 -0.00004 1.90609 A27 1.90613 0.00000 0.00000 -0.00004 -0.00004 1.90609 A28 1.91076 0.00001 0.00000 0.00006 0.00006 1.91082 A29 1.91076 0.00001 0.00000 0.00006 0.00006 1.91082 A30 1.85043 0.00000 0.00000 -0.00004 -0.00004 1.85039 A31 1.94510 -0.00001 0.00000 -0.00008 -0.00008 1.94503 A32 1.94032 0.00001 0.00000 0.00005 0.00005 1.94036 A33 1.94031 0.00001 0.00000 0.00005 0.00005 1.94036 A34 1.87944 0.00000 0.00000 -0.00001 -0.00001 1.87943 A35 1.87944 0.00000 0.00000 -0.00001 -0.00001 1.87944 A36 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A37 3.12727 -0.00006 0.00000 -0.00058 -0.00058 3.12669 A38 3.14543 -0.00002 0.00000 -0.00011 -0.00011 3.14533 A39 3.15003 0.00000 0.00000 -0.00004 -0.00004 3.14999 A40 3.13874 0.00000 0.00000 0.00010 0.00010 3.13884 D1 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.00893 0.00000 0.00000 0.00006 0.00006 -1.00887 D3 1.00887 -0.00001 0.00000 0.00000 0.00000 1.00888 D4 1.00833 0.00002 0.00000 0.00031 0.00031 1.00864 D5 3.14098 0.00002 0.00000 0.00038 0.00038 3.14136 D6 -1.12440 0.00002 0.00000 0.00032 0.00032 -1.12408 D7 -1.00853 -0.00001 0.00000 -0.00011 -0.00011 -1.00864 D8 1.12412 -0.00001 0.00000 -0.00004 -0.00004 1.12408 D9 -3.14126 -0.00001 0.00000 -0.00010 -0.00010 -3.14135 D10 3.14144 0.00000 0.00000 0.00016 0.00016 -3.14159 D11 -1.00971 0.00000 0.00000 0.00021 0.00021 -1.00950 D12 1.00942 0.00000 0.00000 0.00008 0.00008 1.00950 D13 1.01887 0.00000 0.00000 0.00011 0.00011 1.01898 D14 -3.13228 0.00000 0.00000 0.00017 0.00017 -3.13212 D15 -1.11316 0.00000 0.00000 0.00004 0.00004 -1.11312 D16 -1.01906 0.00000 0.00000 0.00009 0.00009 -1.01897 D17 1.11297 0.00000 0.00000 0.00015 0.00015 1.11312 D18 3.13210 0.00000 0.00000 0.00002 0.00002 3.13212 D19 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D20 -1.00858 0.00000 0.00000 -0.00003 -0.00003 -1.00860 D21 1.00863 0.00000 0.00000 -0.00002 -0.00002 1.00861 D22 1.00907 0.00000 0.00000 -0.00008 -0.00008 1.00899 D23 -3.14112 0.00000 0.00000 -0.00008 -0.00008 -3.14120 D24 -1.12392 0.00000 0.00000 -0.00008 -0.00008 -1.12399 D25 -1.00904 0.00000 0.00000 0.00005 0.00005 -1.00899 D26 1.12395 0.00000 0.00000 0.00005 0.00005 1.12399 D27 3.14116 0.00000 0.00000 0.00005 0.00005 3.14120 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00819 0.00000 0.00000 0.00005 0.00005 -1.00814 D30 1.00819 0.00000 0.00000 -0.00005 -0.00005 1.00814 D31 1.00796 0.00000 0.00000 -0.00002 -0.00002 1.00794 D32 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D33 -1.12545 0.00000 0.00000 -0.00007 -0.00007 -1.12552 D34 -1.00797 0.00000 0.00000 0.00003 0.00003 -1.00794 D35 1.12544 0.00000 0.00000 0.00008 0.00008 1.12552 D36 -3.14137 0.00000 0.00000 -0.00002 -0.00002 -3.14139 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04473 0.00000 0.00000 -0.00003 -0.00003 -1.04476 D39 1.04473 0.00000 0.00000 0.00003 0.00003 1.04476 D40 1.01077 0.00000 0.00000 0.00001 0.00001 1.01078 D41 3.10763 0.00000 0.00000 -0.00002 -0.00002 3.10761 D42 -1.08610 0.00000 0.00000 0.00004 0.00004 -1.08605 D43 -1.01077 0.00000 0.00000 -0.00001 -0.00001 -1.01078 D44 1.08609 0.00000 0.00000 -0.00004 -0.00004 1.08605 D45 -3.10764 0.00000 0.00000 0.00002 0.00002 -3.10761 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-6.073655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,18) 1.4637 -DE/DX = -0.0001 ! ! R3 R(1,21) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.533 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1003 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5342 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1001 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1001 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0993 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0993 -DE/DX = 0.0 ! ! R17 R(6,7) 1.096 -DE/DX = 0.0 ! ! R18 R(6,8) 1.097 -DE/DX = 0.0 ! ! R19 R(6,9) 1.097 -DE/DX = 0.0 ! ! R20 R(18,19) 1.2078 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0661 -DE/DX = 0.0 ! ! A1 A(2,1,18) 113.2347 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3402 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.3406 -DE/DX = 0.0 ! ! A4 A(18,1,21) 109.3739 -DE/DX = 0.0 ! ! A5 A(18,1,22) 109.3637 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.9274 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5579 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.9204 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.9245 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.9393 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.9406 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.3586 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.279 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.3447 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.3442 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.2926 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.2921 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.0321 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5225 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.2981 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.2978 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.2317 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.2317 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9835 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.1841 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.2133 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.2134 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.4785 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4784 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.0221 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.4461 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.1719 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.1718 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6842 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6842 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.4946 -DE/DX = 0.0 ! ! A37 L(1,18,19,16,-1) 179.1792 -DE/DX = -0.0001 ! ! A38 L(18,19,20,16,-1) 180.2201 -DE/DX = 0.0 ! ! A39 L(1,18,19,16,-2) 180.4836 -DE/DX = 0.0 ! ! A40 L(18,19,20,16,-2) 179.8367 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.9992 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.8074 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.8043 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 57.7731 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) 179.9649 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -64.4234 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -57.7844 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) 64.4074 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) -179.9809 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -180.0089 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -57.8521 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 57.8353 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 58.3767 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -179.4666 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -63.7791 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -58.3881 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 63.7686 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 179.4561 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.9987 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -57.7873 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 57.7901 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.8156 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) -179.9731 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.3956 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -57.8139 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 64.3975 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 179.975 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.7649 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.7648 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.7517 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) 179.9869 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.4834 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.7523 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.4829 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) -179.9873 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.8588 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.8584 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 57.9127 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.0541 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.2287 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -57.9131 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.2283 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 9 minutes 8.9 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 3 08:25:15 2018.