Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1804. 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: EM64W-G09RevD.01 13-Apr-2013 18-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.1247 -1.79854 -0.51485 H -5.23861 -1.97155 -1.56461 H -5.67532 -2.38882 0.1875 C -4.28305 -0.83181 -0.07483 H -3.73243 -0.24153 -0.77718 C -4.11911 -0.5828 1.43603 H -4.70496 -1.29375 1.98032 H -3.08897 -0.68876 1.70526 C -4.59462 0.84194 1.77605 H -4.35773 1.06316 2.79578 H -4.10355 1.54426 1.13535 C -6.11786 0.93746 1.57055 H -6.51223 1.22578 0.61859 C -6.95881 0.65634 2.59541 H -8.01716 0.72271 2.45263 H -6.56443 0.36802 3.54738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 2.8 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.8 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.2 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -177.2 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.2 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.8 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -172.3 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -52.3 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 67.7 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -172.3 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -52.3 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -52.3 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.7 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -172.3 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.124700 -1.798544 -0.514847 2 1 0 -5.238607 -1.971553 -1.564606 3 1 0 -5.675321 -2.388821 0.187498 4 6 0 -4.283050 -0.831807 -0.074833 5 1 0 -3.732430 -0.241529 -0.777178 6 6 0 -4.119111 -0.582802 1.436034 7 1 0 -4.704958 -1.293745 1.980316 8 1 0 -3.088972 -0.688764 1.705265 9 6 0 -4.594621 0.841936 1.776051 10 1 0 -4.357728 1.063161 2.795777 11 1 0 -4.103550 1.544258 1.135354 12 6 0 -6.117856 0.937458 1.570551 13 1 0 -6.512234 1.225782 0.618587 14 6 0 -6.958808 0.656341 2.595413 15 1 0 -8.017159 0.722709 2.452630 16 1 0 -6.564430 0.368016 3.547376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.580086 3.648380 2.314086 2.148263 3.107531 8 H 3.210093 4.118074 3.447175 2.148263 2.603187 9 C 3.535722 4.414796 3.758884 2.514809 2.904523 10 H 4.442728 5.385014 4.522760 3.440478 3.854767 11 H 3.865260 4.575922 4.340277 2.672538 2.642829 12 C 3.580635 4.366306 3.629436 3.033826 3.548535 13 H 3.515177 4.075710 3.735187 3.111875 3.439255 14 C 4.366249 5.212550 4.088815 4.062570 4.752900 15 H 4.850665 5.578314 4.505180 4.769503 5.451635 16 H 4.823739 5.776137 4.436153 4.445748 5.205146 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.518045 2.422437 1.070000 0.000000 11 H 2.148263 3.021575 2.518045 1.070000 1.747303 12 C 2.514809 2.672538 3.440478 1.540000 2.148263 13 H 3.109057 3.386528 4.070022 2.272510 3.067328 14 C 3.308098 3.043193 4.192529 2.509019 2.640315 15 H 4.234691 3.906386 5.180525 3.490808 3.691219 16 H 3.367700 2.945295 4.072956 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.105881 -1.041767 0.099836 2 1 0 2.853715 -1.529873 -0.489567 3 1 0 1.719653 -1.518954 0.976204 4 6 0 1.647888 0.180817 -0.263619 5 1 0 2.034115 0.658004 -1.139987 6 6 0 0.571565 0.883324 0.584680 7 1 0 0.344141 0.283036 1.440737 8 1 0 0.935915 1.837180 0.904538 9 6 0 -0.701831 1.076958 -0.259458 10 1 0 -1.399804 1.681291 0.281388 11 1 0 -0.449452 1.560692 -1.179897 12 6 0 -1.333903 -0.295410 -0.557268 13 1 0 -1.049486 -0.836131 -1.435692 14 6 0 -2.250352 -0.818247 0.293219 15 1 0 -2.689519 -1.771776 0.086299 16 1 0 -2.534769 -0.277526 1.171642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9737902 2.1767946 1.8389108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8443592525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723326. 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(RHF) = -231.683056206 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0024 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17636 -11.17475 -11.16513 -11.16496 -11.15944 Alpha occ. eigenvalues -- -11.15690 -1.09476 -1.03578 -0.96881 -0.86014 Alpha occ. eigenvalues -- -0.76811 -0.74725 -0.65490 -0.63470 -0.59476 Alpha occ. eigenvalues -- -0.58363 -0.55410 -0.52759 -0.50336 -0.47672 Alpha occ. eigenvalues -- -0.46423 -0.35551 -0.34657 Alpha virt. eigenvalues -- 0.18035 0.18474 0.28762 0.29671 0.30529 Alpha virt. eigenvalues -- 0.31649 0.34006 0.36662 0.36895 0.37570 Alpha virt. eigenvalues -- 0.37944 0.38614 0.44310 0.49612 0.50457 Alpha virt. eigenvalues -- 0.56950 0.58729 0.86180 0.89506 0.93988 Alpha virt. eigenvalues -- 0.95594 0.96860 1.01669 1.02490 1.03700 Alpha virt. eigenvalues -- 1.07261 1.09492 1.09647 1.09946 1.16158 Alpha virt. eigenvalues -- 1.17786 1.19515 1.29480 1.32299 1.34645 Alpha virt. eigenvalues -- 1.35565 1.38128 1.39430 1.40075 1.45222 Alpha virt. eigenvalues -- 1.46393 1.51069 1.58166 1.63631 1.65396 Alpha virt. eigenvalues -- 1.76566 1.77602 1.97311 2.11488 2.32118 Alpha virt. eigenvalues -- 2.50795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208114 0.393232 0.399078 0.534689 -0.038988 -0.084745 2 H 0.393232 0.467884 -0.018758 -0.051986 -0.001230 0.002687 3 H 0.399078 -0.018758 0.457380 -0.052489 0.001967 -0.002078 4 C 0.534689 -0.051986 -0.052489 5.299285 0.397129 0.282844 5 H -0.038988 -0.001230 0.001967 0.397129 0.449118 -0.031826 6 C -0.084745 0.002687 -0.002078 0.282844 -0.031826 5.449877 7 H 0.000975 0.000097 0.002158 -0.045453 0.001680 0.391417 8 H 0.001241 -0.000060 0.000098 -0.045205 -0.000242 0.382957 9 C 0.001209 -0.000085 0.000009 -0.098222 -0.000212 0.237096 10 H -0.000057 0.000001 0.000000 0.003914 -0.000033 -0.040941 11 H 0.000178 0.000001 0.000007 -0.002199 0.001540 -0.045511 12 C 0.001421 0.000016 0.000248 -0.000196 0.000118 -0.100762 13 H 0.000396 0.000006 -0.000003 0.001499 0.000007 0.000734 14 C 0.000023 0.000002 0.000078 0.000085 0.000002 -0.000019 15 H -0.000001 0.000000 0.000000 -0.000003 0.000000 -0.000048 16 H -0.000002 0.000000 0.000000 -0.000004 0.000000 0.000200 7 8 9 10 11 12 1 C 0.000975 0.001241 0.001209 -0.000057 0.000178 0.001421 2 H 0.000097 -0.000060 -0.000085 0.000001 0.000001 0.000016 3 H 0.002158 0.000098 0.000009 0.000000 0.000007 0.000248 4 C -0.045453 -0.045205 -0.098222 0.003914 -0.002199 -0.000196 5 H 0.001680 -0.000242 -0.000212 -0.000033 0.001540 0.000118 6 C 0.391417 0.382957 0.237096 -0.040941 -0.045511 -0.100762 7 H 0.480270 -0.021335 -0.043138 -0.000602 0.003178 -0.002185 8 H -0.021335 0.505393 -0.046144 -0.001735 -0.000409 0.004603 9 C -0.043138 -0.046144 5.473830 0.393369 0.386274 0.276157 10 H -0.000602 -0.001735 0.393369 0.482964 -0.022034 -0.044021 11 H 0.003178 -0.000409 0.386274 -0.022034 0.502872 -0.043146 12 C -0.002185 0.004603 0.276157 -0.044021 -0.043146 5.297678 13 H 0.000122 -0.000022 -0.030666 0.001618 -0.001142 0.399255 14 C 0.002986 -0.000035 -0.090332 -0.000297 0.002713 0.527428 15 H -0.000024 0.000001 0.002511 0.000044 -0.000055 -0.050178 16 H 0.000417 -0.000006 -0.001955 0.001639 0.000061 -0.054568 13 14 15 16 1 C 0.000396 0.000023 -0.000001 -0.000002 2 H 0.000006 0.000002 0.000000 0.000000 3 H -0.000003 0.000078 0.000000 0.000000 4 C 0.001499 0.000085 -0.000003 -0.000004 5 H 0.000007 0.000002 0.000000 0.000000 6 C 0.000734 -0.000019 -0.000048 0.000200 7 H 0.000122 0.002986 -0.000024 0.000417 8 H -0.000022 -0.000035 0.000001 -0.000006 9 C -0.030666 -0.090332 0.002511 -0.001955 10 H 0.001618 -0.000297 0.000044 0.001639 11 H -0.001142 0.002713 -0.000055 0.000061 12 C 0.399255 0.527428 -0.050178 -0.054568 13 H 0.436877 -0.038936 -0.001315 0.001955 14 C -0.038936 5.226554 0.394669 0.400137 15 H -0.001315 0.394669 0.463417 -0.019118 16 H 0.001955 0.400137 -0.019118 0.467649 Mulliken charges: 1 1 C -0.416763 2 H 0.208194 3 H 0.212307 4 C -0.223687 5 H 0.220969 6 C -0.441882 7 H 0.229438 8 H 0.220900 9 C -0.459699 10 H 0.226172 11 H 0.217670 12 C -0.211870 13 H 0.229615 14 C -0.425058 15 H 0.210098 16 H 0.203594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003738 4 C -0.002717 6 C 0.008456 9 C -0.015857 12 C 0.017746 14 C -0.011365 Electronic spatial extent (au): = 723.3732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1081 Y= 0.3343 Z= -0.1021 Tot= 0.3658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3153 YY= -37.7260 ZZ= -37.7748 XY= 0.0836 XZ= -2.5069 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3766 YY= 1.2127 ZZ= 1.1639 XY= 0.0836 XZ= -2.5069 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2156 YYY= 0.0247 ZZZ= -0.6150 XYY= -0.0335 XXY= -4.9615 XXZ= -0.5460 XZZ= 0.2914 YZZ= 0.1016 YYZ= -0.0536 XYZ= -2.0787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -691.4999 YYYY= -231.8085 ZZZZ= -106.5982 XXXY= -2.1550 XXXZ= -30.3706 YYYX= 2.9813 YYYZ= 1.6292 ZZZX= -4.3306 ZZZY= -1.1259 XXYY= -134.9514 XXZZ= -126.2018 YYZZ= -55.4980 XXYZ= 2.5491 YYXZ= 0.5510 ZZXY= -0.1243 N-N= 2.188443592525D+02 E-N=-9.758372687955D+02 KE= 2.311193621180D+02 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 0.034840167 0.039916641 0.010216514 2 1 -0.004016282 -0.003950206 -0.001262309 3 1 -0.002710814 -0.003168182 -0.002476007 4 6 -0.034766317 -0.046552011 0.007007275 5 1 0.003420311 0.004122556 0.001389630 6 6 0.000814948 0.010798046 -0.029847068 7 1 -0.003184040 -0.005915547 0.004193294 8 1 0.011348370 -0.002105834 0.003517146 9 6 -0.023986218 -0.007062437 -0.008706393 10 1 0.001592854 0.004356795 0.008716571 11 1 0.006939584 0.007645700 -0.003696746 12 6 -0.014952859 -0.007816601 0.050303978 13 1 0.002506733 -0.000646113 -0.003028279 14 6 0.028415035 0.012835654 -0.045112429 15 1 -0.002749053 -0.002333072 0.004497461 16 1 -0.003512421 -0.000125390 0.004287360 ------------------------------------------------------------------- Cartesian Forces: Max 0.050303978 RMS 0.017357415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043372225 RMS 0.009016599 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43133103D-02 EMin= 2.36824051D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05643936 RMS(Int)= 0.00124491 Iteration 2 RMS(Cart)= 0.00187753 RMS(Int)= 0.00012155 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00012154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00230 0.00000 0.00596 0.00596 2.02797 R2 2.02201 0.00152 0.00000 0.00393 0.00393 2.02593 R3 2.56096 -0.04296 0.00000 -0.07760 -0.07760 2.48336 R4 2.02201 0.00312 0.00000 0.00808 0.00808 2.03008 R5 2.91018 -0.01269 0.00000 -0.04238 -0.04238 2.86780 R6 2.02201 0.00781 0.00000 0.02019 0.02019 2.04220 R7 2.02201 0.01202 0.00000 0.03109 0.03109 2.05310 R8 2.91018 0.00972 0.00000 0.03245 0.03245 2.94263 R9 2.02201 0.00956 0.00000 0.02473 0.02473 2.04674 R10 2.02201 0.01042 0.00000 0.02694 0.02694 2.04895 R11 2.91018 -0.01094 0.00000 -0.03654 -0.03654 2.87364 R12 2.02201 0.00160 0.00000 0.00413 0.00413 2.02614 R13 2.56096 -0.04337 0.00000 -0.07834 -0.07834 2.48261 R14 2.02201 0.00197 0.00000 0.00511 0.00511 2.02711 R15 2.02201 0.00255 0.00000 0.00661 0.00661 2.02861 A1 2.09440 -0.00666 0.00000 -0.03821 -0.03822 2.05617 A2 2.09440 0.00401 0.00000 0.02300 0.02299 2.11738 A3 2.09440 0.00265 0.00000 0.01522 0.01520 2.10960 A4 2.09440 -0.00320 0.00000 -0.00688 -0.00692 2.08748 A5 2.09440 0.01564 0.00000 0.06673 0.06669 2.16108 A6 2.09440 -0.01243 0.00000 -0.05985 -0.05989 2.03451 A7 1.91063 -0.00281 0.00000 -0.01137 -0.01150 1.89914 A8 1.91063 -0.00249 0.00000 -0.00718 -0.00741 1.90323 A9 1.91063 0.00866 0.00000 0.04189 0.04177 1.95240 A10 1.91063 0.00041 0.00000 -0.01451 -0.01466 1.89597 A11 1.91063 -0.00189 0.00000 -0.00530 -0.00531 1.90533 A12 1.91063 -0.00188 0.00000 -0.00354 -0.00366 1.90697 A13 1.91063 0.00062 0.00000 0.01219 0.01219 1.92282 A14 1.91063 -0.00282 0.00000 -0.01234 -0.01252 1.89811 A15 1.91063 0.00677 0.00000 0.03537 0.03517 1.94580 A16 1.91063 -0.00064 0.00000 -0.02415 -0.02418 1.88645 A17 1.91063 -0.00349 0.00000 -0.01684 -0.01721 1.89342 A18 1.91063 -0.00044 0.00000 0.00577 0.00571 1.91635 A19 2.09440 -0.00939 0.00000 -0.04506 -0.04517 2.04922 A20 2.09440 0.01197 0.00000 0.05110 0.05098 2.14538 A21 2.09440 -0.00259 0.00000 -0.00604 -0.00616 2.08824 A22 2.09440 0.00392 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00291 0.00000 0.01669 0.01669 2.11109 A24 2.09440 -0.00683 0.00000 -0.03918 -0.03918 2.05522 D1 0.00000 -0.00014 0.00000 -0.00041 -0.00027 -0.00027 D2 3.14159 -0.00059 0.00000 -0.01731 -0.01745 3.12414 D3 -3.14159 0.00022 0.00000 0.00832 0.00846 -3.13313 D4 0.00000 -0.00023 0.00000 -0.00858 -0.00872 -0.00872 D5 0.04887 0.00173 0.00000 0.03227 0.03210 0.08097 D6 2.14326 -0.00101 0.00000 0.00315 0.00309 2.14635 D7 -2.04553 0.00046 0.00000 0.02007 0.02000 -2.02552 D8 -3.09272 0.00128 0.00000 0.01537 0.01540 -3.07733 D9 -0.99833 -0.00146 0.00000 -0.01375 -0.01361 -1.01194 D10 1.09607 0.00002 0.00000 0.00317 0.00330 1.09937 D11 -3.00720 0.00057 0.00000 0.00558 0.00570 -3.00150 D12 -0.91281 -0.00155 0.00000 -0.02409 -0.02409 -0.93690 D13 1.18159 0.00033 0.00000 -0.00292 -0.00309 1.17850 D14 1.18159 -0.00013 0.00000 -0.00291 -0.00280 1.17879 D15 -3.00720 -0.00225 0.00000 -0.03258 -0.03258 -3.03979 D16 -0.91281 -0.00038 0.00000 -0.01141 -0.01159 -0.92439 D17 -0.91281 0.00167 0.00000 0.02027 0.02044 -0.89237 D18 1.18159 -0.00045 0.00000 -0.00940 -0.00935 1.17224 D19 -3.00720 0.00143 0.00000 0.01177 0.01165 -2.99555 D20 -1.57080 0.00195 0.00000 0.06714 0.06682 -1.50398 D21 1.57080 0.00120 0.00000 0.03850 0.03843 1.60922 D22 2.61799 -0.00082 0.00000 0.04087 0.04087 2.65886 D23 -0.52360 -0.00157 0.00000 0.01222 0.01247 -0.51113 D24 0.52360 0.00237 0.00000 0.07722 0.07716 0.60076 D25 -2.61799 0.00161 0.00000 0.04857 0.04877 -2.56922 D26 -3.14159 0.00128 0.00000 0.03633 0.03651 -3.10508 D27 0.00000 0.00126 0.00000 0.03578 0.03596 0.03596 D28 0.00000 0.00053 0.00000 0.00769 0.00751 0.00751 D29 3.14159 0.00050 0.00000 0.00714 0.00696 -3.13463 Item Value Threshold Converged? Maximum Force 0.043372 0.000450 NO RMS Force 0.009017 0.000300 NO Maximum Displacement 0.190745 0.001800 NO RMS Displacement 0.056056 0.001200 NO Predicted change in Energy=-7.621425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.081263 -1.819414 -0.551478 2 1 0 -5.184744 -1.978242 -1.607757 3 1 0 -5.649362 -2.446687 0.106657 4 6 0 -4.292899 -0.881810 -0.075731 5 1 0 -3.738847 -0.259700 -0.754015 6 6 0 -4.120695 -0.593660 1.404252 7 1 0 -4.677447 -1.327596 1.969271 8 1 0 -3.069055 -0.681485 1.662548 9 6 0 -4.624740 0.830911 1.780179 10 1 0 -4.362316 1.061432 2.805395 11 1 0 -4.136529 1.554439 1.136927 12 6 0 -6.133801 0.945059 1.631432 13 1 0 -6.516542 1.198331 0.662442 14 6 0 -6.967978 0.717839 2.620592 15 1 0 -8.029688 0.773726 2.477982 16 1 0 -6.607630 0.468954 3.600693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073155 0.000000 3 H 1.072077 1.836988 0.000000 4 C 1.314136 2.084384 2.078965 0.000000 5 H 2.067803 2.402682 3.028817 1.074273 0.000000 6 C 2.500008 3.481589 2.730253 1.517575 2.217082 7 H 2.599832 3.670943 2.380402 2.128059 3.072077 8 H 3.200902 4.105194 3.492094 2.135307 2.542892 9 C 3.559390 4.436559 3.820101 2.547142 2.897650 10 H 4.481601 5.421431 4.609400 3.475902 3.847532 11 H 3.889231 4.594767 4.399901 2.725858 2.650455 12 C 3.676308 4.465282 3.750141 3.104960 3.588538 13 H 3.555336 4.125300 3.787750 3.133125 3.442062 14 C 4.478769 5.322379 4.251216 4.121296 4.771880 15 H 4.959356 5.688611 4.654051 4.819320 5.470383 16 H 4.980657 5.928012 4.650540 4.549575 5.265390 6 7 8 9 10 6 C 0.000000 7 H 1.080686 0.000000 8 H 1.086451 1.760245 0.000000 9 C 1.557172 2.167415 2.172863 0.000000 10 H 2.181951 2.550659 2.452831 1.083086 0.000000 11 H 2.164727 3.048198 2.532811 1.084258 1.754372 12 C 2.543985 2.720305 3.469766 1.520664 2.128354 13 H 3.082466 3.386795 4.052047 2.227834 3.041657 14 C 3.362519 3.139197 4.251770 2.491956 2.634707 15 H 4.278185 3.988968 5.233589 3.476186 3.693182 16 H 3.484013 3.100763 4.195405 2.716088 2.454580 11 12 13 14 15 11 H 0.000000 12 C 2.145920 0.000000 13 H 2.452837 1.072185 0.000000 14 C 3.304280 1.313742 2.066161 0.000000 15 H 4.191018 2.083361 2.401268 1.072702 0.000000 16 H 3.654416 2.080668 3.028796 1.073495 1.837285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.167711 -1.012021 0.088534 2 1 0 2.914925 -1.491679 -0.514177 3 1 0 1.830494 -1.523663 0.968224 4 6 0 1.672221 0.159432 -0.241832 5 1 0 2.019305 0.650520 -1.132016 6 6 0 0.599723 0.878274 0.555695 7 1 0 0.391933 0.310316 1.451311 8 1 0 0.969410 1.858327 0.844148 9 6 0 -0.715837 1.045302 -0.260509 10 1 0 -1.410055 1.680417 0.275927 11 1 0 -0.481881 1.524426 -1.204607 12 6 0 -1.387059 -0.295153 -0.515579 13 1 0 -1.068357 -0.851151 -1.375158 14 6 0 -2.301811 -0.798780 0.281608 15 1 0 -2.734559 -1.762305 0.094420 16 1 0 -2.640904 -0.257539 1.144432 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2461128 2.0904714 1.7821933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8089774973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004439 -0.002325 -0.000549 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723153. 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(RHF) = -231.690688060 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0017 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 0.000408578 0.001270180 -0.001388339 2 1 -0.001126836 -0.002028516 0.000337691 3 1 -0.001819057 -0.002252682 -0.001341202 4 6 -0.000678754 0.001946642 0.005741781 5 1 0.001879642 0.001826215 0.000192846 6 6 -0.000119092 0.001971748 -0.006380583 7 1 0.000371587 -0.000346448 0.002894872 8 1 -0.000233484 0.000670415 0.000996283 9 6 -0.005418988 -0.000541583 -0.003320809 10 1 0.002632587 -0.001615363 0.000325183 11 1 0.001046977 0.001016475 0.000863307 12 6 0.006166313 -0.001279376 -0.000197755 13 1 0.001001130 -0.000968372 -0.002526218 14 6 -0.001086857 0.001023939 -0.000618272 15 1 -0.000665726 -0.000235642 0.002444406 16 1 -0.002358018 -0.000457631 0.001976811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380583 RMS 0.002227911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005416252 RMS 0.001788578 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.63D-03 DEPred=-7.62D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6383D-01 Trust test= 1.00D+00 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01244 0.01255 Eigenvalues --- 0.02680 0.02681 0.02681 0.02701 0.04079 Eigenvalues --- 0.04088 0.05295 0.05333 0.09044 0.09114 Eigenvalues --- 0.12657 0.12726 0.14561 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16020 0.20777 0.21981 Eigenvalues --- 0.22001 0.22543 0.27813 0.28519 0.29015 Eigenvalues --- 0.36741 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37492 Eigenvalues --- 0.53922 0.62236 RFO step: Lambda=-1.98700522D-03 EMin= 2.35274493D-03 Quartic linear search produced a step of 0.04448. Iteration 1 RMS(Cart)= 0.09567085 RMS(Int)= 0.00516157 Iteration 2 RMS(Cart)= 0.00741334 RMS(Int)= 0.00004948 Iteration 3 RMS(Cart)= 0.00002279 RMS(Int)= 0.00004436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 0.00008 0.00027 0.00044 0.00071 2.02868 R2 2.02593 0.00146 0.00017 0.00419 0.00436 2.03030 R3 2.48336 0.00454 -0.00345 0.00558 0.00213 2.48549 R4 2.03008 0.00191 0.00036 0.00559 0.00595 2.03603 R5 2.86780 -0.00345 -0.00189 -0.01404 -0.01593 2.85187 R6 2.04220 0.00156 0.00090 0.00510 0.00599 2.04819 R7 2.05310 -0.00004 0.00138 0.00109 0.00247 2.05557 R8 2.94263 -0.00348 0.00144 -0.01132 -0.00987 2.93276 R9 2.04674 0.00060 0.00110 0.00263 0.00373 2.05046 R10 2.04895 0.00064 0.00120 0.00281 0.00401 2.05296 R11 2.87364 -0.00328 -0.00163 -0.01323 -0.01485 2.85879 R12 2.02614 0.00170 0.00018 0.00486 0.00504 2.03118 R13 2.48261 0.00542 -0.00349 0.00724 0.00375 2.48637 R14 2.02711 0.00032 0.00023 0.00109 0.00132 2.02843 R15 2.02861 0.00112 0.00029 0.00335 0.00365 2.03226 A1 2.05617 -0.00347 -0.00170 -0.02346 -0.02520 2.03098 A2 2.11738 0.00119 0.00102 0.00843 0.00941 2.12679 A3 2.10960 0.00228 0.00068 0.01515 0.01579 2.12539 A4 2.08748 0.00018 -0.00031 0.00377 0.00342 2.09090 A5 2.16108 0.00328 0.00297 0.01779 0.02071 2.18180 A6 2.03451 -0.00345 -0.00266 -0.02130 -0.02401 2.01049 A7 1.89914 0.00207 -0.00051 0.02284 0.02230 1.92144 A8 1.90323 0.00115 -0.00033 0.00624 0.00584 1.90907 A9 1.95240 -0.00189 0.00186 -0.00580 -0.00395 1.94845 A10 1.89597 -0.00065 -0.00065 -0.00811 -0.00892 1.88705 A11 1.90533 -0.00029 -0.00024 -0.00325 -0.00354 1.90179 A12 1.90697 -0.00037 -0.00016 -0.01194 -0.01214 1.89484 A13 1.92282 -0.00152 0.00054 -0.01462 -0.01411 1.90871 A14 1.89811 0.00045 -0.00056 -0.00290 -0.00350 1.89461 A15 1.94580 -0.00136 0.00156 -0.00351 -0.00193 1.94388 A16 1.88645 -0.00052 -0.00108 -0.00783 -0.00908 1.87737 A17 1.89342 0.00253 -0.00077 0.02432 0.02354 1.91697 A18 1.91635 0.00042 0.00025 0.00436 0.00459 1.92094 A19 2.04922 -0.00348 -0.00201 -0.02099 -0.02300 2.02622 A20 2.14538 0.00333 0.00227 0.01741 0.01968 2.16506 A21 2.08824 0.00016 -0.00027 0.00368 0.00340 2.09164 A22 2.11688 0.00142 0.00100 0.00984 0.01082 2.12771 A23 2.11109 0.00224 0.00074 0.01487 0.01560 2.12669 A24 2.05522 -0.00365 -0.00174 -0.02471 -0.02646 2.02875 D1 -0.00027 0.00031 -0.00001 0.00597 0.00589 0.00562 D2 3.12414 0.00054 -0.00078 0.02433 0.02362 -3.13543 D3 -3.13313 -0.00017 0.00038 -0.01121 -0.01090 3.13915 D4 -0.00872 0.00006 -0.00039 0.00715 0.00682 -0.00190 D5 0.08097 -0.00046 0.00143 0.00842 0.00987 0.09084 D6 2.14635 0.00061 0.00014 0.01539 0.01562 2.16197 D7 -2.02552 -0.00029 0.00089 0.00088 0.00179 -2.02373 D8 -3.07733 -0.00020 0.00068 0.02647 0.02709 -3.05023 D9 -1.01194 0.00087 -0.00061 0.03345 0.03284 -0.97910 D10 1.09937 -0.00003 0.00015 0.01894 0.01902 1.11838 D11 -3.00150 0.00113 0.00025 -0.00455 -0.00435 -3.00585 D12 -0.93690 -0.00011 -0.00107 -0.02433 -0.02539 -0.96228 D13 1.17850 -0.00015 -0.00014 -0.02305 -0.02320 1.15530 D14 1.17879 -0.00006 -0.00012 -0.02728 -0.02741 1.15138 D15 -3.03979 -0.00131 -0.00145 -0.04706 -0.04844 -3.08823 D16 -0.92439 -0.00134 -0.00052 -0.04578 -0.04626 -0.97065 D17 -0.89237 0.00111 0.00091 -0.00853 -0.00767 -0.90004 D18 1.17224 -0.00014 -0.00042 -0.02831 -0.02870 1.14353 D19 -2.99555 -0.00017 0.00052 -0.02703 -0.02652 -3.02207 D20 -1.50398 0.00044 0.00297 0.18081 0.18379 -1.32019 D21 1.60922 0.00051 0.00171 0.18525 0.18696 1.79618 D22 2.65886 0.00151 0.00182 0.18506 0.18691 2.84577 D23 -0.51113 0.00157 0.00055 0.18950 0.19008 -0.32105 D24 0.60076 0.00041 0.00343 0.17780 0.18121 0.78197 D25 -2.56922 0.00048 0.00217 0.18224 0.18438 -2.38485 D26 -3.10508 -0.00030 0.00162 -0.01282 -0.01120 -3.11628 D27 0.03596 -0.00002 0.00160 -0.00261 -0.00101 0.03495 D28 0.00751 -0.00029 0.00033 -0.00866 -0.00832 -0.00081 D29 -3.13463 -0.00001 0.00031 0.00156 0.00187 -3.13276 Item Value Threshold Converged? Maximum Force 0.005416 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.460823 0.001800 NO RMS Displacement 0.095418 0.001200 NO Predicted change in Energy=-1.265286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.067588 -1.807162 -0.593345 2 1 0 -5.163325 -1.949612 -1.653066 3 1 0 -5.628068 -2.478366 0.030878 4 6 0 -4.299247 -0.868047 -0.085766 5 1 0 -3.749284 -0.213629 -0.741595 6 6 0 -4.106533 -0.610053 1.388623 7 1 0 -4.620111 -1.367492 1.969374 8 1 0 -3.046749 -0.660662 1.628448 9 6 0 -4.639900 0.788271 1.799415 10 1 0 -4.361461 0.991462 2.828267 11 1 0 -4.160731 1.537857 1.175924 12 6 0 -6.142857 0.871328 1.648424 13 1 0 -6.512383 0.969333 0.643858 14 6 0 -6.989108 0.803054 2.653581 15 1 0 -8.051371 0.843005 2.504629 16 1 0 -6.654821 0.712811 3.671741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073530 0.000000 3 H 1.074387 1.825166 0.000000 4 C 1.315265 2.091134 2.091052 0.000000 5 H 2.073463 2.417422 3.042298 1.077420 0.000000 6 C 2.506969 3.487563 2.765706 1.509146 2.196044 7 H 2.638385 3.708911 2.451079 2.139159 3.072311 8 H 3.214750 4.112131 3.538289 2.133141 2.512071 9 C 3.555909 4.437296 3.843841 2.532457 2.872931 10 H 4.476420 5.419893 4.633507 3.457345 3.817188 11 H 3.891253 4.601176 4.426540 2.720188 2.629425 12 C 3.654591 4.451631 3.755252 3.071114 3.552256 13 H 3.365565 3.951716 3.611701 2.967539 3.309622 14 C 4.587809 5.427510 4.415736 4.187118 4.801805 15 H 5.052107 5.781518 4.798266 4.869937 5.492031 16 H 5.201973 6.137314 4.949113 4.708152 5.364511 6 7 8 9 10 6 C 0.000000 7 H 1.083857 0.000000 8 H 1.087759 1.758211 0.000000 9 C 1.551947 2.162542 2.160270 0.000000 10 H 2.168505 2.523739 2.428487 1.085058 0.000000 11 H 2.159096 3.046579 2.505837 1.086380 1.751878 12 C 2.531522 2.726551 3.454458 1.512805 2.140054 13 H 2.972751 3.286098 3.954355 2.207779 3.065713 14 C 3.450541 3.285050 4.328459 2.499719 2.640178 15 H 4.349551 4.116593 5.298580 3.484029 3.707049 16 H 3.668292 3.371314 4.368027 2.751583 2.459389 11 12 13 14 15 11 H 0.000000 12 C 2.143908 0.000000 13 H 2.477212 1.074852 0.000000 14 C 3.274617 1.315728 2.072173 0.000000 15 H 4.169574 2.091964 2.418039 1.073399 0.000000 16 H 3.623574 2.093094 3.042066 1.075426 1.824678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.191665 -1.007297 0.115093 2 1 0 2.940036 -1.503262 -0.473485 3 1 0 1.896200 -1.498630 1.023718 4 6 0 1.670734 0.143608 -0.250927 5 1 0 1.992141 0.609420 -1.167742 6 6 0 0.623002 0.905114 0.523599 7 1 0 0.428237 0.412969 1.469436 8 1 0 0.987121 1.908502 0.733000 9 6 0 -0.706160 1.017316 -0.269673 10 1 0 -1.383220 1.683224 0.255215 11 1 0 -0.494298 1.461800 -1.238059 12 6 0 -1.355971 -0.336711 -0.451153 13 1 0 -0.910981 -0.979617 -1.188690 14 6 0 -2.387455 -0.758498 0.248331 15 1 0 -2.807603 -1.736021 0.106528 16 1 0 -2.862524 -0.139578 0.988459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4492914 2.0492074 1.7444479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5920520497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.018386 0.002921 0.001917 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723044. 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(RHF) = -231.692042271 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0018 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 -0.000314590 -0.001096795 -0.000533944 2 1 -0.000361285 0.000303420 0.000016398 3 1 -0.000040380 0.000056345 -0.000005780 4 6 0.002129857 0.000421599 0.000425942 5 1 -0.000321408 -0.000044955 -0.000220038 6 6 -0.000526053 -0.000641949 -0.000101966 7 1 0.000469476 0.000252614 0.000074435 8 1 -0.000688921 -0.000219601 -0.000491510 9 6 -0.001120860 0.000930004 0.000063076 10 1 -0.000352678 -0.000706586 -0.000337681 11 1 -0.000473080 0.000524101 0.000530240 12 6 0.001910365 0.000723194 -0.000040616 13 1 0.000227682 -0.001291910 -0.000049726 14 6 -0.000373064 0.001134464 0.001030755 15 1 -0.000020706 -0.000104582 -0.000077171 16 1 -0.000144354 -0.000239362 -0.000282413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129857 RMS 0.000658616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635303 RMS 0.000437117 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.35D-03 DEPred=-1.27D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4215D+00 Trust test= 1.07D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00248 0.01259 0.01298 Eigenvalues --- 0.02681 0.02682 0.02689 0.02754 0.04015 Eigenvalues --- 0.04090 0.05332 0.05381 0.08984 0.09419 Eigenvalues --- 0.12525 0.12733 0.14986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16090 0.20753 0.21960 Eigenvalues --- 0.22025 0.22958 0.27549 0.28577 0.30117 Eigenvalues --- 0.37078 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37344 0.37449 Eigenvalues --- 0.53939 0.61355 RFO step: Lambda=-7.49350161D-04 EMin= 1.75870741D-03 Quartic linear search produced a step of 0.40920. Iteration 1 RMS(Cart)= 0.10794049 RMS(Int)= 0.01636747 Iteration 2 RMS(Cart)= 0.02586434 RMS(Int)= 0.00043964 Iteration 3 RMS(Cart)= 0.00059897 RMS(Int)= 0.00003269 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 -0.00002 0.00029 -0.00017 0.00012 2.02880 R2 2.03030 -0.00002 0.00179 -0.00079 0.00099 2.03129 R3 2.48549 0.00115 0.00087 0.00188 0.00275 2.48824 R4 2.03603 -0.00006 0.00243 -0.00118 0.00125 2.03728 R5 2.85187 0.00023 -0.00652 0.00357 -0.00295 2.84892 R6 2.04819 -0.00036 0.00245 -0.00217 0.00028 2.04848 R7 2.05557 -0.00077 0.00101 -0.00293 -0.00192 2.05365 R8 2.93276 0.00121 -0.00404 0.00751 0.00347 2.93622 R9 2.05046 -0.00054 0.00153 -0.00239 -0.00087 2.04960 R10 2.05296 -0.00015 0.00164 -0.00105 0.00059 2.05356 R11 2.85879 -0.00164 -0.00608 -0.00516 -0.01124 2.84755 R12 2.03118 -0.00015 0.00206 -0.00137 0.00069 2.03186 R13 2.48637 0.00082 0.00154 0.00079 0.00233 2.48869 R14 2.02843 0.00003 0.00054 -0.00010 0.00044 2.02887 R15 2.03226 -0.00029 0.00149 -0.00162 -0.00012 2.03214 A1 2.03098 0.00000 -0.01031 0.00430 -0.00607 2.02491 A2 2.12679 0.00001 0.00385 -0.00143 0.00236 2.12916 A3 2.12539 -0.00001 0.00646 -0.00271 0.00369 2.12908 A4 2.09090 -0.00028 0.00140 -0.00306 -0.00175 2.08914 A5 2.18180 -0.00008 0.00847 -0.00368 0.00470 2.18650 A6 2.01049 0.00036 -0.00983 0.00676 -0.00316 2.00733 A7 1.92144 0.00009 0.00913 0.00104 0.01013 1.93157 A8 1.90907 -0.00065 0.00239 -0.00986 -0.00748 1.90159 A9 1.94845 0.00074 -0.00162 0.00626 0.00461 1.95307 A10 1.88705 -0.00002 -0.00365 -0.00168 -0.00538 1.88167 A11 1.90179 -0.00023 -0.00145 0.00251 0.00098 1.90277 A12 1.89484 0.00005 -0.00497 0.00153 -0.00344 1.89139 A13 1.90871 -0.00012 -0.00578 0.00221 -0.00358 1.90513 A14 1.89461 0.00019 -0.00143 0.00451 0.00306 1.89768 A15 1.94388 0.00050 -0.00079 0.00351 0.00273 1.94661 A16 1.87737 0.00010 -0.00372 0.00225 -0.00154 1.87583 A17 1.91697 -0.00025 0.00963 -0.00759 0.00205 1.91902 A18 1.92094 -0.00042 0.00188 -0.00475 -0.00288 1.91806 A19 2.02622 -0.00047 -0.00941 0.00034 -0.00911 2.01711 A20 2.16506 0.00042 0.00805 -0.00068 0.00734 2.17240 A21 2.09164 0.00004 0.00139 -0.00001 0.00134 2.09298 A22 2.12771 -0.00012 0.00443 -0.00273 0.00167 2.12937 A23 2.12669 0.00011 0.00638 -0.00169 0.00467 2.13136 A24 2.02875 0.00001 -0.01083 0.00455 -0.00631 2.02245 D1 0.00562 -0.00027 0.00241 -0.00666 -0.00427 0.00135 D2 -3.13543 -0.00055 0.00967 -0.03783 -0.02814 3.11962 D3 3.13915 0.00020 -0.00446 0.01874 0.01426 -3.12978 D4 -0.00190 -0.00008 0.00279 -0.01243 -0.00961 -0.01151 D5 0.09084 0.00032 0.00404 0.00136 0.00544 0.09628 D6 2.16197 -0.00005 0.00639 -0.00607 0.00034 2.16232 D7 -2.02373 0.00005 0.00073 -0.00671 -0.00599 -2.02972 D8 -3.05023 0.00005 0.01109 -0.02852 -0.01743 -3.06766 D9 -0.97910 -0.00031 0.01344 -0.03596 -0.02253 -1.00163 D10 1.11838 -0.00022 0.00778 -0.03660 -0.02887 1.08952 D11 -3.00585 0.00021 -0.00178 0.02373 0.02192 -2.98393 D12 -0.96228 0.00036 -0.01039 0.03020 0.01981 -0.94247 D13 1.15530 0.00028 -0.00949 0.02948 0.01999 1.17528 D14 1.15138 -0.00023 -0.01122 0.01663 0.00541 1.15679 D15 -3.08823 -0.00008 -0.01982 0.02310 0.00330 -3.08493 D16 -0.97065 -0.00017 -0.01893 0.02238 0.00347 -0.96718 D17 -0.90004 -0.00011 -0.00314 0.01638 0.01322 -0.88682 D18 1.14353 0.00004 -0.01175 0.02285 0.01111 1.15464 D19 -3.02207 -0.00004 -0.01085 0.02213 0.01128 -3.01079 D20 -1.32019 0.00058 0.07520 0.17901 0.25421 -1.06598 D21 1.79618 0.00042 0.07650 0.16268 0.23921 2.03539 D22 2.84577 0.00058 0.07648 0.17905 0.25553 3.10130 D23 -0.32105 0.00042 0.07778 0.16272 0.24052 -0.08052 D24 0.78197 0.00086 0.07415 0.18379 0.25792 1.03989 D25 -2.38485 0.00070 0.07545 0.16747 0.24291 -2.14194 D26 -3.11628 0.00018 -0.00458 0.01489 0.01032 -3.10596 D27 0.03495 -0.00014 -0.00041 -0.00257 -0.00296 0.03198 D28 -0.00081 0.00001 -0.00340 -0.00202 -0.00544 -0.00624 D29 -3.13276 -0.00031 0.00077 -0.01947 -0.01872 3.13171 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.653109 0.001800 NO RMS Displacement 0.130177 0.001200 NO Predicted change in Energy=-6.253913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.016015 -1.802898 -0.658283 2 1 0 -5.117094 -1.899117 -1.722768 3 1 0 -5.561022 -2.515803 -0.066531 4 6 0 -4.277651 -0.860580 -0.110006 5 1 0 -3.755055 -0.157870 -0.738779 6 6 0 -4.105266 -0.641046 1.371513 7 1 0 -4.596534 -1.426436 1.934443 8 1 0 -3.045946 -0.672417 1.612076 9 6 0 -4.669412 0.734461 1.823132 10 1 0 -4.382734 0.915823 2.853316 11 1 0 -4.216265 1.513722 1.216242 12 6 0 -6.169413 0.787771 1.689826 13 1 0 -6.551710 0.657675 0.693324 14 6 0 -7.002631 0.934884 2.699029 15 1 0 -8.067517 0.935507 2.562270 16 1 0 -6.659272 1.058421 3.710583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073594 0.000000 3 H 1.074912 1.822222 0.000000 4 C 1.316720 2.093854 2.094921 0.000000 5 H 2.074276 2.419779 3.045207 1.078083 0.000000 6 C 2.509867 3.490145 2.775232 1.507584 2.193043 7 H 2.653283 3.724191 2.474036 2.145146 3.076274 8 H 3.211493 4.112862 3.541384 2.125575 2.508807 9 C 3.565915 4.439546 3.863938 2.536663 2.862812 10 H 4.485958 5.422520 4.657245 3.456578 3.801308 11 H 3.892739 4.593120 4.437449 2.720297 2.613243 12 C 3.681781 4.469065 3.790585 3.087915 3.552673 13 H 3.199941 3.799054 3.410250 2.849874 3.246122 14 C 4.765882 5.580242 4.651215 4.305797 4.853801 15 H 5.213683 5.924664 5.010455 4.972934 5.539831 16 H 5.474891 6.375472 5.314868 4.894036 5.450748 6 7 8 9 10 6 C 0.000000 7 H 1.084007 0.000000 8 H 1.086745 1.754078 0.000000 9 C 1.553783 2.164989 2.158586 0.000000 10 H 2.167157 2.525117 2.418716 1.084599 0.000000 11 H 2.163205 3.050401 2.511083 1.086695 1.750773 12 C 2.530523 2.726994 3.448804 1.506857 2.135961 13 H 2.851614 3.115542 3.860522 2.196681 3.071915 14 C 3.555359 3.456838 4.406841 2.500255 2.624506 15 H 4.427512 4.245075 5.357655 3.483369 3.696312 16 H 3.857769 3.685658 4.522793 2.761696 2.436773 11 12 13 14 15 11 H 0.000000 12 C 2.136838 0.000000 13 H 2.541763 1.075216 0.000000 14 C 3.208979 1.316960 2.074373 0.000000 15 H 4.120469 2.094226 2.422359 1.073632 0.000000 16 H 3.520982 2.096824 3.045655 1.075360 1.821232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.253787 -0.980240 0.129372 2 1 0 2.979318 -1.499032 -0.468176 3 1 0 2.005336 -1.436052 1.070618 4 6 0 1.693106 0.141511 -0.271956 5 1 0 1.961830 0.560692 -1.228166 6 6 0 0.649401 0.915392 0.492634 7 1 0 0.486916 0.475919 1.470148 8 1 0 1.001866 1.932776 0.639979 9 6 0 -0.703936 0.971475 -0.268666 10 1 0 -1.367806 1.664845 0.236181 11 1 0 -0.526182 1.358957 -1.268249 12 6 0 -1.347959 -0.388223 -0.352759 13 1 0 -0.780882 -1.138972 -0.873230 14 6 0 -2.503432 -0.700910 0.196326 15 1 0 -2.911007 -1.692498 0.138699 16 1 0 -3.095188 0.019336 0.732487 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8624150 1.9603914 1.6798577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9253553489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.019461 0.001089 0.000841 Ang= 2.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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(RHF) = -231.692577675 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0018 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 -0.000917584 0.000021309 0.000142371 2 1 0.000866515 0.000079008 -0.000039597 3 1 0.000623821 0.000293453 0.000399009 4 6 -0.001206134 0.000914674 -0.001172558 5 1 -0.000020980 -0.000812285 -0.000027390 6 6 0.000958720 -0.000486191 0.001148838 7 1 -0.000091354 -0.000007190 -0.000726364 8 1 0.000064161 0.000004793 0.000241895 9 6 0.000880484 0.000561563 -0.000042189 10 1 -0.000401923 -0.000064568 -0.000071531 11 1 0.000134758 0.000094892 -0.000226860 12 6 -0.001508811 -0.001324723 0.001156556 13 1 -0.000041832 0.000253128 0.000197936 14 6 -0.000007182 0.000151563 0.000267547 15 1 0.000153452 0.000488123 -0.000738526 16 1 0.000513888 -0.000167548 -0.000509134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508811 RMS 0.000611115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116004 RMS 0.000406918 Search for a local minimum. Step number 4 out of a maximum of 78 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 3 4 DE= -5.35D-04 DEPred=-6.25D-04 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 1.4270D+00 1.8403D+00 Trust test= 8.56D-01 RLast= 6.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.00237 0.00251 0.01268 0.01481 Eigenvalues --- 0.02675 0.02681 0.02684 0.03038 0.04060 Eigenvalues --- 0.04071 0.05349 0.05374 0.09025 0.09434 Eigenvalues --- 0.12756 0.12780 0.15269 0.15999 0.16000 Eigenvalues --- 0.16006 0.16016 0.16063 0.20769 0.21984 Eigenvalues --- 0.22029 0.22893 0.27779 0.28555 0.30003 Eigenvalues --- 0.37040 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37270 0.37498 Eigenvalues --- 0.53929 0.61935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.69230407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03279 -0.03279 Iteration 1 RMS(Cart)= 0.05680892 RMS(Int)= 0.00134208 Iteration 2 RMS(Cart)= 0.00243652 RMS(Int)= 0.00006024 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00006021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02880 -0.00005 0.00000 -0.00012 -0.00012 2.02868 R2 2.03129 -0.00029 0.00003 -0.00072 -0.00069 2.03060 R3 2.48824 -0.00081 0.00009 -0.00126 -0.00117 2.48707 R4 2.03728 -0.00052 0.00004 -0.00134 -0.00130 2.03598 R5 2.84892 0.00069 -0.00010 0.00223 0.00214 2.85106 R6 2.04848 -0.00033 0.00001 -0.00094 -0.00093 2.04754 R7 2.05365 0.00012 -0.00006 0.00003 -0.00003 2.05362 R8 2.93622 0.00010 0.00011 0.00111 0.00122 2.93745 R9 2.04960 -0.00018 -0.00003 -0.00067 -0.00070 2.04889 R10 2.05356 0.00025 0.00002 0.00076 0.00078 2.05433 R11 2.84755 0.00083 -0.00037 0.00148 0.00111 2.84866 R12 2.03186 -0.00020 0.00002 -0.00052 -0.00050 2.03137 R13 2.48869 -0.00112 0.00008 -0.00193 -0.00186 2.48684 R14 2.02887 -0.00006 0.00001 -0.00011 -0.00009 2.02878 R15 2.03214 -0.00033 0.00000 -0.00099 -0.00100 2.03114 A1 2.02491 0.00086 -0.00020 0.00500 0.00469 2.02960 A2 2.12916 -0.00034 0.00008 -0.00186 -0.00189 2.12727 A3 2.12908 -0.00051 0.00012 -0.00290 -0.00288 2.12620 A4 2.08914 -0.00007 -0.00006 -0.00109 -0.00131 2.08784 A5 2.18650 -0.00068 0.00015 -0.00253 -0.00253 2.18397 A6 2.00733 0.00075 -0.00010 0.00426 0.00400 2.01133 A7 1.93157 -0.00046 0.00033 -0.00516 -0.00482 1.92675 A8 1.90159 0.00030 -0.00025 0.00238 0.00214 1.90372 A9 1.95307 -0.00015 0.00015 -0.00025 -0.00010 1.95296 A10 1.88167 0.00003 -0.00018 0.00069 0.00051 1.88218 A11 1.90277 0.00036 0.00003 0.00158 0.00161 1.90438 A12 1.89139 -0.00007 -0.00011 0.00091 0.00080 1.89219 A13 1.90513 0.00013 -0.00012 0.00114 0.00103 1.90615 A14 1.89768 -0.00034 0.00010 -0.00122 -0.00112 1.89656 A15 1.94661 0.00051 0.00009 0.00276 0.00285 1.94947 A16 1.87583 0.00016 -0.00005 0.00110 0.00105 1.87688 A17 1.91902 -0.00048 0.00007 -0.00407 -0.00400 1.91502 A18 1.91806 0.00001 -0.00009 0.00026 0.00016 1.91822 A19 2.01711 0.00009 -0.00030 -0.00004 -0.00056 2.01656 A20 2.17240 0.00012 0.00024 0.00176 0.00178 2.17418 A21 2.09298 -0.00019 0.00004 -0.00037 -0.00054 2.09245 A22 2.12937 -0.00048 0.00005 -0.00294 -0.00291 2.12647 A23 2.13136 -0.00043 0.00015 -0.00226 -0.00213 2.12923 A24 2.02245 0.00091 -0.00021 0.00524 0.00501 2.02745 D1 0.00135 0.00030 -0.00014 0.00074 0.00062 0.00197 D2 3.11962 0.00079 -0.00092 0.03589 0.03494 -3.12862 D3 -3.12978 -0.00051 0.00047 -0.02730 -0.02680 3.12660 D4 -0.01151 -0.00002 -0.00032 0.00785 0.00751 -0.00399 D5 0.09628 -0.00021 0.00018 -0.02182 -0.02165 0.07463 D6 2.16232 -0.00026 0.00001 -0.02258 -0.02258 2.13973 D7 -2.02972 -0.00024 -0.00020 -0.02002 -0.02024 -2.04996 D8 -3.06766 0.00025 -0.00057 0.01182 0.01127 -3.05640 D9 -1.00163 0.00020 -0.00074 0.01106 0.01034 -0.99129 D10 1.08952 0.00021 -0.00095 0.01361 0.01268 1.10220 D11 -2.98393 -0.00027 0.00072 0.01405 0.01477 -2.96916 D12 -0.94247 -0.00020 0.00065 0.01533 0.01597 -0.92649 D13 1.17528 -0.00008 0.00066 0.01659 0.01725 1.19253 D14 1.15679 0.00017 0.00018 0.01965 0.01983 1.17663 D15 -3.08493 0.00023 0.00011 0.02092 0.02103 -3.06389 D16 -0.96718 0.00035 0.00011 0.02219 0.02231 -0.94487 D17 -0.88682 -0.00003 0.00043 0.01746 0.01789 -0.86893 D18 1.15464 0.00003 0.00036 0.01873 0.01909 1.17374 D19 -3.01079 0.00015 0.00037 0.02000 0.02037 -2.99043 D20 -1.06598 -0.00007 0.00834 0.06082 0.06916 -0.99682 D21 2.03539 0.00044 0.00784 0.09973 0.10757 2.14296 D22 3.10130 -0.00024 0.00838 0.06032 0.06870 -3.11319 D23 -0.08052 0.00027 0.00789 0.09923 0.10712 0.02659 D24 1.03989 -0.00015 0.00846 0.06127 0.06973 1.10961 D25 -2.14194 0.00036 0.00797 0.10018 0.10815 -2.03379 D26 -3.10596 -0.00077 0.00034 -0.03884 -0.03850 3.13872 D27 0.03198 -0.00035 -0.00010 -0.02481 -0.02491 0.00708 D28 -0.00624 -0.00023 -0.00018 0.00166 0.00148 -0.00476 D29 3.13171 0.00019 -0.00061 0.01569 0.01508 -3.13640 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.244782 0.001800 NO RMS Displacement 0.055983 0.001200 NO Predicted change in Energy=-1.159412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.988933 -1.803593 -0.688664 2 1 0 -5.063083 -1.902036 -1.755098 3 1 0 -5.515730 -2.536306 -0.105337 4 6 0 -4.277242 -0.849930 -0.126396 5 1 0 -3.751878 -0.141916 -0.745658 6 6 0 -4.109577 -0.653253 1.360019 7 1 0 -4.597130 -1.453396 1.904137 8 1 0 -3.051130 -0.680900 1.604768 9 6 0 -4.687539 0.709934 1.833234 10 1 0 -4.392602 0.884806 2.861817 11 1 0 -4.251873 1.501297 1.228468 12 6 0 -6.190390 0.746958 1.721643 13 1 0 -6.587131 0.556600 0.740886 14 6 0 -7.007884 0.988767 2.724155 15 1 0 -8.073421 1.007110 2.594251 16 1 0 -6.647992 1.187954 3.717163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073532 0.000000 3 H 1.074548 1.824527 0.000000 4 C 1.316102 2.092162 2.092406 0.000000 5 H 2.072372 2.415833 3.042086 1.077393 0.000000 6 C 2.508715 3.488923 2.769553 1.508715 2.196198 7 H 2.645518 3.715964 2.460591 2.142327 3.075036 8 H 3.205519 4.102173 3.527215 2.128109 2.511185 9 C 3.573321 4.454160 3.870663 2.538044 2.872593 10 H 4.493218 5.434329 4.665772 3.457171 3.805070 11 H 3.891137 4.598086 4.436058 2.713773 2.616738 12 C 3.709230 4.513947 3.817440 3.102488 3.581063 13 H 3.188786 3.820674 3.380838 2.840087 3.276644 14 C 4.849821 5.674742 4.760114 4.354636 4.890769 15 H 5.309580 6.036729 5.136668 5.026081 5.581307 16 H 5.577915 6.481173 5.455606 4.954429 5.483867 6 7 8 9 10 6 C 0.000000 7 H 1.083514 0.000000 8 H 1.086727 1.753992 0.000000 9 C 1.554430 2.166379 2.159734 0.000000 10 H 2.168208 2.534989 2.414778 1.084228 0.000000 11 H 2.163247 3.050564 2.519001 1.087106 1.751483 12 C 2.533998 2.722745 3.450709 1.507443 2.133317 13 H 2.825835 3.058323 3.844607 2.196630 3.069531 14 C 3.599622 3.528218 4.438098 2.501098 2.620965 15 H 4.471263 4.314504 5.389977 3.483053 3.692556 16 H 3.922973 3.803922 4.570803 2.760628 2.431110 11 12 13 14 15 11 H 0.000000 12 C 2.137779 0.000000 13 H 2.565856 1.074952 0.000000 14 C 3.177320 1.315978 2.072958 0.000000 15 H 4.088253 2.091633 2.418052 1.073583 0.000000 16 H 3.468885 2.094272 3.043112 1.074831 1.823591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.287624 -0.964747 0.129847 2 1 0 3.029793 -1.470970 -0.457856 3 1 0 2.061994 -1.397656 1.087100 4 6 0 1.699981 0.135455 -0.290099 5 1 0 1.963262 0.546555 -1.250544 6 6 0 0.661956 0.913595 0.480112 7 1 0 0.519549 0.482106 1.463747 8 1 0 1.009022 1.934976 0.611648 9 6 0 -0.703412 0.950671 -0.261944 10 1 0 -1.359746 1.657265 0.233536 11 1 0 -0.539369 1.310478 -1.274579 12 6 0 -1.354450 -0.408424 -0.299326 13 1 0 -0.769448 -1.190341 -0.748661 14 6 0 -2.553362 -0.675348 0.173071 15 1 0 -2.976125 -1.660809 0.120944 16 1 0 -3.168958 0.081181 0.624699 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0892246 1.9152783 1.6496764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5495508815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006591 -0.000305 0.000360 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692625571 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0018 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 0.000186390 -0.001055823 -0.000155232 2 1 -0.000312041 0.000408028 0.000040879 3 1 -0.000308885 0.000328316 0.000098866 4 6 0.001422432 -0.000280527 -0.000151799 5 1 -0.000565347 0.000343290 0.000052520 6 6 -0.000346653 0.000844989 0.000514024 7 1 -0.000069761 -0.000160536 -0.000099621 8 1 0.000008454 -0.000058868 -0.000190716 9 6 0.000676903 -0.001367391 0.000322778 10 1 0.000034545 0.000204857 0.000101499 11 1 -0.000274113 0.000009854 -0.000152090 12 6 -0.000212922 0.001414176 -0.000719183 13 1 -0.000033468 -0.000443083 -0.000085802 14 6 -0.000384029 0.000480190 0.000482953 15 1 0.000071789 -0.000367082 -0.000095545 16 1 0.000106705 -0.000300390 0.000036471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422432 RMS 0.000491824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665337 RMS 0.000229941 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -4.79D-05 DEPred=-1.16D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 2.42D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00195 0.00240 0.00252 0.01260 0.01715 Eigenvalues --- 0.02633 0.02682 0.02691 0.03732 0.03978 Eigenvalues --- 0.04367 0.05322 0.05370 0.09034 0.09479 Eigenvalues --- 0.12612 0.12788 0.14687 0.15914 0.16000 Eigenvalues --- 0.16000 0.16012 0.16036 0.20753 0.21705 Eigenvalues --- 0.21992 0.22894 0.27530 0.28560 0.30017 Eigenvalues --- 0.37032 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37292 0.37463 Eigenvalues --- 0.53923 0.62147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.40631136D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62955 0.36551 0.00494 Iteration 1 RMS(Cart)= 0.02136335 RMS(Int)= 0.00018896 Iteration 2 RMS(Cart)= 0.00032212 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 -0.00006 0.00004 -0.00018 -0.00014 2.02854 R2 2.03060 -0.00002 0.00025 -0.00040 -0.00015 2.03045 R3 2.48707 0.00047 0.00042 0.00021 0.00063 2.48770 R4 2.03598 -0.00008 0.00048 -0.00081 -0.00034 2.03564 R5 2.85106 0.00010 -0.00078 0.00149 0.00072 2.85178 R6 2.04754 0.00010 0.00034 -0.00030 0.00004 2.04758 R7 2.05362 -0.00003 0.00002 0.00000 0.00002 2.05364 R8 2.93745 -0.00035 -0.00047 -0.00094 -0.00141 2.93604 R9 2.04889 0.00014 0.00026 -0.00007 0.00020 2.04909 R10 2.05433 -0.00002 -0.00029 0.00016 -0.00013 2.05420 R11 2.84866 0.00050 -0.00036 0.00280 0.00245 2.85110 R12 2.03137 0.00017 0.00018 0.00004 0.00022 2.03159 R13 2.48684 0.00042 0.00068 -0.00009 0.00058 2.48742 R14 2.02878 -0.00007 0.00003 -0.00021 -0.00018 2.02860 R15 2.03114 0.00001 0.00037 -0.00039 -0.00002 2.03111 A1 2.02960 0.00018 -0.00171 0.00329 0.00160 2.03120 A2 2.12727 -0.00010 0.00069 -0.00145 -0.00075 2.12652 A3 2.12620 -0.00007 0.00105 -0.00179 -0.00073 2.12547 A4 2.08784 0.00016 0.00049 0.00013 0.00063 2.08847 A5 2.18397 -0.00032 0.00091 -0.00260 -0.00168 2.18229 A6 2.01133 0.00016 -0.00147 0.00253 0.00107 2.01241 A7 1.92675 -0.00013 0.00174 -0.00402 -0.00229 1.92446 A8 1.90372 -0.00006 -0.00075 0.00145 0.00069 1.90442 A9 1.95296 -0.00006 0.00002 -0.00112 -0.00110 1.95186 A10 1.88218 0.00002 -0.00016 0.00118 0.00101 1.88319 A11 1.90438 0.00013 -0.00060 0.00126 0.00066 1.90504 A12 1.89219 0.00011 -0.00028 0.00143 0.00116 1.89334 A13 1.90615 0.00000 -0.00036 0.00206 0.00169 1.90785 A14 1.89656 -0.00002 0.00040 -0.00147 -0.00107 1.89549 A15 1.94947 0.00036 -0.00107 0.00185 0.00078 1.95025 A16 1.87688 0.00006 -0.00038 0.00062 0.00024 1.87713 A17 1.91502 -0.00002 0.00147 -0.00045 0.00102 1.91604 A18 1.91822 -0.00039 -0.00005 -0.00264 -0.00269 1.91553 A19 2.01656 -0.00004 0.00025 0.00036 0.00067 2.01722 A20 2.17418 -0.00003 -0.00070 -0.00012 -0.00077 2.17342 A21 2.09245 0.00006 0.00019 -0.00024 0.00000 2.09244 A22 2.12647 -0.00016 0.00107 -0.00204 -0.00098 2.12549 A23 2.12923 -0.00004 0.00077 -0.00146 -0.00070 2.12853 A24 2.02745 0.00020 -0.00182 0.00354 0.00171 2.02917 D1 0.00197 -0.00018 -0.00021 0.00290 0.00268 0.00465 D2 -3.12862 -0.00067 -0.01280 -0.00274 -0.01553 3.13903 D3 3.12660 0.00062 0.00986 0.00718 0.01703 -3.13955 D4 -0.00399 0.00014 -0.00274 0.00154 -0.00118 -0.00517 D5 0.07463 0.00026 0.00799 -0.00286 0.00514 0.07977 D6 2.13973 0.00016 0.00836 -0.00293 0.00544 2.14517 D7 -2.04996 0.00022 0.00753 -0.00089 0.00665 -2.04331 D8 -3.05640 -0.00021 -0.00409 -0.00827 -0.01237 -3.06876 D9 -0.99129 -0.00030 -0.00372 -0.00834 -0.01206 -1.00336 D10 1.10220 -0.00024 -0.00456 -0.00629 -0.01086 1.09134 D11 -2.96916 -0.00001 -0.00558 -0.00659 -0.01217 -2.98133 D12 -0.92649 0.00005 -0.00602 -0.00553 -0.01154 -0.93804 D13 1.19253 -0.00023 -0.00649 -0.00864 -0.01513 1.17740 D14 1.17663 0.00010 -0.00737 -0.00163 -0.00900 1.16762 D15 -3.06389 0.00016 -0.00781 -0.00057 -0.00838 -3.07227 D16 -0.94487 -0.00011 -0.00828 -0.00368 -0.01196 -0.95683 D17 -0.86893 -0.00005 -0.00669 -0.00454 -0.01123 -0.88016 D18 1.17374 0.00001 -0.00713 -0.00347 -0.01060 1.16313 D19 -2.99043 -0.00026 -0.00760 -0.00658 -0.01418 -3.00461 D20 -0.99682 0.00022 -0.02687 0.00856 -0.01831 -1.01513 D21 2.14296 -0.00015 -0.04103 0.00898 -0.03205 2.11091 D22 -3.11319 0.00000 -0.02671 0.00504 -0.02167 -3.13485 D23 0.02659 -0.00038 -0.04087 0.00547 -0.03540 -0.00881 D24 1.10961 0.00018 -0.02710 0.00614 -0.02096 1.08865 D25 -2.03379 -0.00020 -0.04126 0.00656 -0.03470 -2.06849 D26 3.13872 0.00048 0.01421 -0.00223 0.01198 -3.13249 D27 0.00708 -0.00006 0.00924 -0.00729 0.00195 0.00903 D28 -0.00476 0.00010 -0.00052 -0.00179 -0.00231 -0.00707 D29 -3.13640 -0.00045 -0.00549 -0.00685 -0.01234 3.13444 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.092454 0.001800 NO RMS Displacement 0.021504 0.001200 NO Predicted change in Energy=-3.663434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.999539 -1.803896 -0.674399 2 1 0 -5.090530 -1.898927 -1.739762 3 1 0 -5.527139 -2.529862 -0.083561 4 6 0 -4.278470 -0.851538 -0.121165 5 1 0 -3.764968 -0.140302 -0.746347 6 6 0 -4.103482 -0.649242 1.364037 7 1 0 -4.590557 -1.447452 1.911455 8 1 0 -3.044083 -0.677303 1.604635 9 6 0 -4.679060 0.715542 1.833085 10 1 0 -4.390810 0.891189 2.863539 11 1 0 -4.236559 1.504234 1.229919 12 6 0 -6.181967 0.760731 1.708506 13 1 0 -6.571162 0.590839 0.720863 14 6 0 -7.007727 0.972039 2.711541 15 1 0 -8.072257 0.987017 2.573957 16 1 0 -6.655225 1.139030 3.713086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073457 0.000000 3 H 1.074466 1.825297 0.000000 4 C 1.316433 2.091966 2.092215 0.000000 5 H 2.072894 2.415937 3.042126 1.077216 0.000000 6 C 2.508259 3.488487 2.767502 1.509095 2.197118 7 H 2.642151 3.712841 2.455379 2.141041 3.074760 8 H 3.207338 4.106739 3.528108 2.128956 2.516974 9 C 3.568999 4.446346 3.863343 2.536790 2.867316 10 H 4.488990 5.428143 4.656203 3.458059 3.806169 11 H 3.892595 4.596714 4.434497 2.716035 2.613910 12 C 3.695089 4.489495 3.803722 3.093607 3.560905 13 H 3.186144 3.800774 3.387603 2.836529 3.249923 14 C 4.816972 5.633133 4.718903 4.335723 4.869268 15 H 5.270921 5.985611 5.090035 5.003677 5.554098 16 H 5.536437 6.435138 5.398877 4.930801 5.465969 6 7 8 9 10 6 C 0.000000 7 H 1.083535 0.000000 8 H 1.086738 1.754665 0.000000 9 C 1.553684 2.166222 2.159944 0.000000 10 H 2.168869 2.532904 2.420471 1.084332 0.000000 11 H 2.161749 3.049960 2.514263 1.087038 1.751665 12 C 2.535110 2.729440 3.453266 1.508738 2.135266 13 H 2.835652 3.081386 3.850912 2.198326 3.071678 14 C 3.588727 3.512376 4.433514 2.502032 2.622574 15 H 4.460093 4.299742 5.384429 3.483730 3.694061 16 H 3.902223 3.768105 4.559054 2.760249 2.431199 11 12 13 14 15 11 H 0.000000 12 C 2.136926 0.000000 13 H 2.558085 1.075070 0.000000 14 C 3.187131 1.316287 2.073331 0.000000 15 H 4.097136 2.091269 2.417478 1.073488 0.000000 16 H 3.485604 2.094141 3.043186 1.074819 1.824473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.272347 -0.971546 0.133451 2 1 0 3.002632 -1.490065 -0.458269 3 1 0 2.038779 -1.403033 1.089350 4 6 0 1.695920 0.134629 -0.287387 5 1 0 1.954422 0.536419 -1.252859 6 6 0 0.660741 0.918701 0.481378 7 1 0 0.516625 0.486714 1.464570 8 1 0 1.012142 1.938610 0.612919 9 6 0 -0.702832 0.959649 -0.262213 10 1 0 -1.362738 1.660264 0.237224 11 1 0 -0.536624 1.328173 -1.271280 12 6 0 -1.350677 -0.401821 -0.316872 13 1 0 -0.770370 -1.173324 -0.789950 14 6 0 -2.535837 -0.684642 0.181141 15 1 0 -2.951726 -1.672683 0.124670 16 1 0 -3.141117 0.059109 0.666639 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9917831 1.9338300 1.6612624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6911149661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001063 -0.000100 0.000194 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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(RHF) = -231.692660041 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0018 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 -0.000048663 -0.000030445 -0.000010094 2 1 -0.000029146 0.000012476 0.000006628 3 1 0.000057417 -0.000049279 -0.000006031 4 6 0.000070834 0.000057281 -0.000072307 5 1 0.000090259 -0.000019370 -0.000016232 6 6 -0.000207504 0.000160582 0.000120238 7 1 0.000028849 -0.000082778 0.000052590 8 1 -0.000048215 0.000006017 -0.000036539 9 6 -0.000025672 -0.000350809 -0.000159528 10 1 -0.000051849 0.000032544 0.000009471 11 1 -0.000042474 0.000118775 -0.000018735 12 6 0.000113187 0.000172473 0.000058185 13 1 0.000087120 0.000025770 -0.000013006 14 6 0.000014077 -0.000138212 0.000106544 15 1 0.000005936 -0.000006029 -0.000003895 16 1 -0.000014156 0.000091006 -0.000017288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350809 RMS 0.000090500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211803 RMS 0.000060984 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -3.45D-05 DEPred=-3.66D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 2.4000D+00 2.5772D-01 Trust test= 9.41D-01 RLast= 8.59D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00238 0.00260 0.01272 0.01708 Eigenvalues --- 0.02666 0.02682 0.02788 0.03750 0.04119 Eigenvalues --- 0.04579 0.05363 0.05371 0.09058 0.09132 Eigenvalues --- 0.12614 0.12792 0.14762 0.15814 0.16000 Eigenvalues --- 0.16000 0.16011 0.16036 0.20693 0.21310 Eigenvalues --- 0.21992 0.22798 0.27714 0.28798 0.30052 Eigenvalues --- 0.37054 0.37145 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37239 0.37343 0.37462 Eigenvalues --- 0.53916 0.62132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.34314582D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81472 0.11160 0.07447 -0.00078 Iteration 1 RMS(Cart)= 0.00439404 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 -0.00001 0.00004 -0.00005 -0.00002 2.02852 R2 2.03045 0.00000 0.00008 -0.00006 0.00002 2.03046 R3 2.48770 0.00006 -0.00003 0.00019 0.00016 2.48786 R4 2.03564 0.00004 0.00016 -0.00006 0.00010 2.03574 R5 2.85178 0.00008 -0.00029 0.00051 0.00021 2.85199 R6 2.04758 0.00007 0.00006 0.00013 0.00020 2.04778 R7 2.05364 -0.00006 0.00000 -0.00011 -0.00011 2.05352 R8 2.93604 -0.00009 0.00017 -0.00059 -0.00042 2.93562 R9 2.04909 0.00000 0.00001 0.00001 0.00003 2.04912 R10 2.05420 0.00008 -0.00003 0.00022 0.00019 2.05439 R11 2.85110 -0.00021 -0.00054 0.00001 -0.00053 2.85057 R12 2.03159 -0.00002 0.00000 -0.00001 -0.00001 2.03157 R13 2.48742 0.00005 0.00003 0.00012 0.00015 2.48757 R14 2.02860 -0.00001 0.00004 -0.00006 -0.00002 2.02858 R15 2.03111 -0.00001 0.00008 -0.00008 0.00000 2.03112 A1 2.03120 -0.00001 -0.00065 0.00056 -0.00008 2.03112 A2 2.12652 0.00001 0.00028 -0.00026 0.00003 2.12655 A3 2.12547 0.00000 0.00035 -0.00031 0.00005 2.12552 A4 2.08847 0.00002 -0.00002 0.00018 0.00016 2.08863 A5 2.18229 -0.00003 0.00050 -0.00062 -0.00011 2.18218 A6 2.01241 0.00000 -0.00050 0.00044 -0.00005 2.01236 A7 1.92446 -0.00001 0.00079 -0.00020 0.00058 1.92505 A8 1.90442 -0.00009 -0.00029 -0.00062 -0.00091 1.90351 A9 1.95186 0.00015 0.00022 0.00034 0.00055 1.95241 A10 1.88319 0.00000 -0.00023 -0.00009 -0.00032 1.88288 A11 1.90504 0.00001 -0.00024 0.00096 0.00072 1.90576 A12 1.89334 -0.00006 -0.00028 -0.00041 -0.00068 1.89266 A13 1.90785 -0.00002 -0.00039 0.00035 -0.00005 1.90780 A14 1.89549 0.00003 0.00028 0.00039 0.00067 1.89615 A15 1.95025 0.00017 -0.00035 0.00111 0.00076 1.95100 A16 1.87713 0.00001 -0.00012 -0.00009 -0.00022 1.87691 A17 1.91604 -0.00011 0.00011 -0.00084 -0.00073 1.91530 A18 1.91553 -0.00009 0.00048 -0.00093 -0.00045 1.91509 A19 2.01722 -0.00008 -0.00009 -0.00043 -0.00051 2.01671 A20 2.17342 0.00000 0.00002 0.00001 0.00003 2.17345 A21 2.09244 0.00009 0.00004 0.00040 0.00045 2.09290 A22 2.12549 -0.00002 0.00040 -0.00051 -0.00011 2.12538 A23 2.12853 0.00003 0.00029 -0.00012 0.00017 2.12870 A24 2.02917 -0.00001 -0.00069 0.00063 -0.00006 2.02911 D1 0.00465 -0.00004 -0.00055 -0.00112 -0.00167 0.00298 D2 3.13903 -0.00001 0.00028 -0.00072 -0.00044 3.13859 D3 -3.13955 -0.00008 -0.00117 -0.00102 -0.00219 3.14144 D4 -0.00517 -0.00005 -0.00034 -0.00062 -0.00096 -0.00613 D5 0.07977 0.00003 0.00065 -0.00277 -0.00213 0.07764 D6 2.14517 -0.00003 0.00066 -0.00338 -0.00272 2.14245 D7 -2.04331 -0.00007 0.00025 -0.00409 -0.00383 -2.04715 D8 -3.06876 0.00006 0.00145 -0.00239 -0.00094 -3.06970 D9 -1.00336 0.00000 0.00146 -0.00299 -0.00153 -1.00489 D10 1.09134 -0.00004 0.00105 -0.00370 -0.00264 1.08870 D11 -2.98133 0.00004 0.00118 0.00426 0.00545 -2.97588 D12 -0.93804 0.00007 0.00098 0.00456 0.00554 -0.93250 D13 1.17740 0.00008 0.00155 0.00436 0.00591 1.18331 D14 1.16762 -0.00004 0.00021 0.00363 0.00384 1.17146 D15 -3.07227 -0.00002 0.00000 0.00393 0.00393 -3.06834 D16 -0.95683 0.00000 0.00057 0.00373 0.00430 -0.95253 D17 -0.88016 -0.00002 0.00077 0.00343 0.00421 -0.87595 D18 1.16313 0.00001 0.00057 0.00373 0.00430 1.16743 D19 -3.00461 0.00002 0.00114 0.00353 0.00467 -2.99994 D20 -1.01513 -0.00002 -0.00150 -0.00009 -0.00160 -1.01673 D21 2.11091 -0.00004 -0.00180 -0.00152 -0.00332 2.10759 D22 -3.13485 -0.00004 -0.00085 -0.00069 -0.00154 -3.13639 D23 -0.00881 -0.00005 -0.00114 -0.00212 -0.00326 -0.01207 D24 1.08865 0.00007 -0.00105 0.00049 -0.00056 1.08809 D25 -2.06849 0.00006 -0.00135 -0.00094 -0.00229 -2.07078 D26 -3.13249 0.00001 0.00063 0.00058 0.00121 -3.13128 D27 0.00903 0.00009 0.00147 0.00156 0.00303 0.01206 D28 -0.00707 0.00000 0.00031 -0.00091 -0.00060 -0.00767 D29 3.13444 0.00007 0.00116 0.00007 0.00123 3.13567 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012627 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-1.566365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.995629 -1.805862 -0.677228 2 1 0 -5.083848 -1.900779 -1.742825 3 1 0 -5.523105 -2.533184 -0.087933 4 6 0 -4.277480 -0.852382 -0.121927 5 1 0 -3.762287 -0.140934 -0.745563 6 6 0 -4.107013 -0.649987 1.363902 7 1 0 -4.596147 -1.447647 1.910490 8 1 0 -3.048271 -0.679405 1.606943 9 6 0 -4.680742 0.715886 1.831315 10 1 0 -4.390624 0.893185 2.860977 11 1 0 -4.239087 1.503700 1.226208 12 6 0 -6.183596 0.762765 1.710178 13 1 0 -6.574731 0.592909 0.723303 14 6 0 -7.006982 0.973562 2.715375 15 1 0 -8.071814 0.988698 2.580237 16 1 0 -6.652177 1.141574 3.715936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073447 0.000000 3 H 1.074475 1.825253 0.000000 4 C 1.316518 2.092050 2.092327 0.000000 5 H 2.073110 2.416218 3.042337 1.077267 0.000000 6 C 2.508364 3.488615 2.767593 1.509208 2.197228 7 H 2.642761 3.713474 2.455878 2.141637 3.075295 8 H 3.206017 4.105639 3.526174 2.128348 2.516754 9 C 3.570875 4.447910 3.866464 2.537171 2.866705 10 H 4.491077 5.429713 4.660320 3.457965 3.804121 11 H 3.892123 4.595569 4.435325 2.714787 2.611521 12 C 3.702541 4.497459 3.812182 3.098159 3.565119 13 H 3.195176 3.810905 3.396539 2.842648 3.256676 14 C 4.824986 5.642324 4.728392 4.339878 4.873217 15 H 5.280488 5.997156 5.100853 5.008816 5.559590 16 H 5.543592 6.443108 5.408149 4.933989 5.468205 6 7 8 9 10 6 C 0.000000 7 H 1.083639 0.000000 8 H 1.086678 1.754497 0.000000 9 C 1.553463 2.166633 2.159199 0.000000 10 H 2.168651 2.534790 2.418171 1.084346 0.000000 11 H 2.162122 3.050604 2.515740 1.087136 1.751617 12 C 2.535344 2.728743 3.452648 1.508457 2.134501 13 H 2.836334 3.080272 3.851691 2.197728 3.070853 14 C 3.587786 3.510302 4.430837 2.501870 2.621639 15 H 4.459193 4.297045 5.381994 3.483487 3.693115 16 H 3.901233 3.767089 4.555432 2.760356 2.430489 11 12 13 14 15 11 H 0.000000 12 C 2.136429 0.000000 13 H 2.556891 1.075063 0.000000 14 C 3.187461 1.316366 2.073665 0.000000 15 H 4.097367 2.091271 2.417873 1.073479 0.000000 16 H 3.486099 2.094309 3.043499 1.074820 1.824432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.277636 -0.968873 0.132657 2 1 0 3.009555 -1.484369 -0.459667 3 1 0 2.046017 -1.401897 1.088345 4 6 0 1.697439 0.135882 -0.286996 5 1 0 1.955506 0.540518 -1.251452 6 6 0 0.659305 0.915376 0.482664 7 1 0 0.514544 0.480729 1.464703 8 1 0 1.009140 1.935330 0.617490 9 6 0 -0.702865 0.957586 -0.262961 10 1 0 -1.362597 1.659434 0.235006 11 1 0 -0.535294 1.325071 -1.272287 12 6 0 -1.353472 -0.402252 -0.317683 13 1 0 -0.774294 -1.174651 -0.790666 14 6 0 -2.538625 -0.683024 0.181717 15 1 0 -2.956032 -1.670458 0.126014 16 1 0 -3.143052 0.062127 0.666129 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0134952 1.9284742 1.6588191 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6444333793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 0.000014 -0.000180 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661025 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0018 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 0.000015319 0.000047357 0.000021745 2 1 0.000015128 -0.000013312 -0.000002611 3 1 -0.000005597 0.000015643 -0.000000008 4 6 -0.000075050 -0.000058155 -0.000029147 5 1 -0.000007381 0.000001039 0.000011645 6 6 -0.000016970 0.000111550 0.000014728 7 1 0.000005940 0.000009501 -0.000014869 8 1 0.000022674 -0.000013455 0.000009517 9 6 0.000000483 -0.000058523 0.000011474 10 1 0.000004987 0.000014787 0.000006631 11 1 0.000023858 0.000006702 -0.000000208 12 6 -0.000016853 -0.000102156 0.000072142 13 1 -0.000007917 0.000020272 -0.000021713 14 6 0.000037834 0.000027916 -0.000062471 15 1 -0.000003078 -0.000000794 -0.000002358 16 1 0.000006623 -0.000008370 -0.000014497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111550 RMS 0.000034021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108348 RMS 0.000026376 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -9.84D-07 DEPred=-1.57D-06 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.4000D+00 5.1773D-02 Trust test= 6.28D-01 RLast= 1.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00240 0.00314 0.01320 0.01727 Eigenvalues --- 0.02653 0.02681 0.02825 0.03759 0.04287 Eigenvalues --- 0.04765 0.05355 0.05376 0.08850 0.09096 Eigenvalues --- 0.12572 0.12818 0.14631 0.15702 0.16000 Eigenvalues --- 0.16001 0.16029 0.16035 0.20749 0.21571 Eigenvalues --- 0.22114 0.23444 0.27618 0.28023 0.30971 Eigenvalues --- 0.36987 0.37102 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37266 0.37438 0.37554 Eigenvalues --- 0.53905 0.62676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.03176980D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72672 0.24950 0.01956 0.00376 0.00047 Iteration 1 RMS(Cart)= 0.00169500 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00000 0.00001 -0.00001 0.00000 2.02852 R2 2.03046 -0.00001 0.00000 -0.00002 -0.00002 2.03044 R3 2.48786 -0.00006 -0.00006 -0.00002 -0.00007 2.48779 R4 2.03574 -0.00001 -0.00001 0.00000 -0.00002 2.03572 R5 2.85199 0.00001 -0.00008 0.00014 0.00006 2.85205 R6 2.04778 -0.00002 -0.00005 0.00002 -0.00003 2.04775 R7 2.05352 0.00002 0.00003 0.00000 0.00003 2.05355 R8 2.93562 -0.00011 0.00014 -0.00040 -0.00026 2.93536 R9 2.04912 0.00001 -0.00001 0.00002 0.00001 2.04913 R10 2.05439 0.00001 -0.00005 0.00009 0.00004 2.05443 R11 2.85057 -0.00002 0.00009 -0.00020 -0.00011 2.85046 R12 2.03157 0.00002 0.00000 0.00003 0.00003 2.03160 R13 2.48757 -0.00008 -0.00005 -0.00007 -0.00011 2.48746 R14 2.02858 0.00000 0.00001 0.00000 0.00000 2.02859 R15 2.03112 -0.00001 0.00000 -0.00004 -0.00003 2.03108 A1 2.03112 0.00000 -0.00003 0.00007 0.00003 2.03115 A2 2.12655 0.00001 0.00002 0.00000 0.00002 2.12656 A3 2.12552 -0.00001 0.00001 -0.00007 -0.00005 2.12546 A4 2.08863 0.00000 -0.00005 0.00007 0.00002 2.08865 A5 2.18218 0.00001 0.00008 -0.00009 -0.00001 2.18217 A6 2.01236 -0.00001 -0.00003 0.00001 -0.00001 2.01235 A7 1.92505 -0.00001 -0.00009 -0.00011 -0.00020 1.92484 A8 1.90351 0.00002 0.00023 -0.00012 0.00011 1.90362 A9 1.95241 -0.00003 -0.00013 0.00012 0.00000 1.95241 A10 1.88288 -0.00001 0.00006 -0.00011 -0.00004 1.88283 A11 1.90576 0.00000 -0.00022 0.00015 -0.00007 1.90569 A12 1.89266 0.00002 0.00016 0.00006 0.00022 1.89288 A13 1.90780 0.00004 -0.00003 0.00027 0.00024 1.90804 A14 1.89615 0.00001 -0.00015 0.00015 -0.00001 1.89615 A15 1.95100 -0.00010 -0.00024 -0.00001 -0.00025 1.95075 A16 1.87691 -0.00002 0.00005 -0.00008 -0.00003 1.87687 A17 1.91530 0.00004 0.00019 -0.00010 0.00009 1.91539 A18 1.91509 0.00003 0.00019 -0.00022 -0.00004 1.91505 A19 2.01671 0.00000 0.00013 -0.00016 -0.00003 2.01668 A20 2.17345 0.00001 0.00000 0.00003 0.00003 2.17348 A21 2.09290 -0.00001 -0.00012 0.00014 0.00002 2.09292 A22 2.12538 0.00001 0.00006 -0.00006 0.00000 2.12538 A23 2.12870 -0.00001 -0.00002 -0.00005 -0.00007 2.12863 A24 2.02911 0.00001 -0.00004 0.00011 0.00007 2.02917 D1 0.00298 0.00002 0.00039 -0.00012 0.00027 0.00325 D2 3.13859 0.00002 0.00035 -0.00013 0.00023 3.13882 D3 3.14144 0.00001 0.00030 -0.00010 0.00020 -3.14154 D4 -0.00613 0.00001 0.00026 -0.00010 0.00016 -0.00597 D5 0.07764 0.00000 0.00055 0.00091 0.00146 0.07910 D6 2.14245 0.00000 0.00071 0.00064 0.00135 2.14380 D7 -2.04715 0.00002 0.00098 0.00072 0.00170 -2.04545 D8 -3.06970 0.00000 0.00051 0.00091 0.00142 -3.06828 D9 -1.00489 0.00000 0.00067 0.00064 0.00131 -1.00358 D10 1.08870 0.00002 0.00094 0.00072 0.00166 1.09035 D11 -2.97588 -0.00002 -0.00127 -0.00083 -0.00211 -2.97799 D12 -0.93250 -0.00002 -0.00132 -0.00070 -0.00201 -0.93451 D13 1.18331 -0.00003 -0.00134 -0.00089 -0.00223 1.18109 D14 1.17146 0.00000 -0.00092 -0.00087 -0.00179 1.16967 D15 -3.06834 0.00001 -0.00097 -0.00074 -0.00170 -3.07004 D16 -0.95253 0.00000 -0.00099 -0.00093 -0.00191 -0.95444 D17 -0.87595 0.00000 -0.00096 -0.00086 -0.00183 -0.87778 D18 1.16743 0.00000 -0.00101 -0.00073 -0.00173 1.16570 D19 -2.99994 -0.00001 -0.00103 -0.00092 -0.00195 -3.00189 D20 -1.01673 0.00000 0.00046 0.00002 0.00048 -1.01624 D21 2.10759 0.00003 0.00110 0.00037 0.00148 2.10907 D22 -3.13639 -0.00001 0.00053 -0.00025 0.00028 -3.13611 D23 -0.01207 0.00002 0.00117 0.00010 0.00127 -0.01080 D24 1.08809 -0.00002 0.00024 0.00005 0.00029 1.08837 D25 -2.07078 0.00000 0.00088 0.00040 0.00128 -2.06950 D26 -3.13128 -0.00001 -0.00046 0.00004 -0.00042 -3.13170 D27 0.01206 -0.00002 -0.00077 0.00030 -0.00046 0.01160 D28 -0.00767 0.00001 0.00021 0.00040 0.00061 -0.00705 D29 3.13567 0.00001 -0.00010 0.00067 0.00057 3.13624 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004807 0.001800 NO RMS Displacement 0.001695 0.001200 NO Predicted change in Energy=-2.059628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.997227 -1.805043 -0.676229 2 1 0 -5.086392 -1.900167 -1.741731 3 1 0 -5.524759 -2.531788 -0.086292 4 6 0 -4.277863 -0.852050 -0.121758 5 1 0 -3.762781 -0.141029 -0.745956 6 6 0 -4.105817 -0.649603 1.363911 7 1 0 -4.593814 -1.447715 1.910829 8 1 0 -3.046791 -0.678379 1.605861 9 6 0 -4.680219 0.715575 1.832062 10 1 0 -4.390965 0.892319 2.862069 11 1 0 -4.238459 1.504040 1.227840 12 6 0 -6.182933 0.761806 1.709680 13 1 0 -6.573130 0.592149 0.722384 14 6 0 -7.007207 0.972879 2.714011 15 1 0 -8.071919 0.987900 2.577902 16 1 0 -6.653260 1.141204 3.714806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074464 1.825264 0.000000 4 C 1.316479 2.092027 2.092254 0.000000 5 H 2.073080 2.416212 3.042278 1.077258 0.000000 6 C 2.508351 3.488617 2.767509 1.509238 2.197239 7 H 2.642592 3.713292 2.455680 2.141507 3.075150 8 H 3.206479 4.105984 3.526873 2.128466 2.516432 9 C 3.570089 4.447367 3.865061 2.537075 2.867340 10 H 4.490308 5.429233 4.658630 3.458156 3.805295 11 H 3.892460 4.596299 4.435022 2.715535 2.613119 12 C 3.699619 4.494524 3.808736 3.096448 3.564043 13 H 3.191570 3.807084 3.392937 2.840165 3.254479 14 C 4.821888 5.638933 4.724621 4.338349 4.872214 15 H 5.276706 5.992790 5.096484 5.006839 5.557984 16 H 5.541120 6.440404 5.404880 4.933031 5.467850 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086693 1.754469 0.000000 9 C 1.553324 2.166447 2.159250 0.000000 10 H 2.168711 2.534120 2.419081 1.084353 0.000000 11 H 2.162010 3.050510 2.515139 1.087158 1.751618 12 C 2.534965 2.729055 3.452578 1.508398 2.134522 13 H 2.835690 3.080768 3.850952 2.197664 3.070862 14 C 3.587936 3.511245 4.431653 2.501782 2.621666 15 H 4.459278 4.298188 5.382681 3.483399 3.693144 16 H 3.901687 3.768044 4.556879 2.760213 2.430449 11 12 13 14 15 11 H 0.000000 12 C 2.136367 0.000000 13 H 2.556896 1.075077 0.000000 14 C 3.186974 1.316305 2.073634 0.000000 15 H 4.096888 2.091218 2.417836 1.073482 0.000000 16 H 3.485386 2.094201 3.043430 1.074803 1.824458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.275621 -0.969870 0.132931 2 1 0 3.007114 -1.486414 -0.459010 3 1 0 2.043150 -1.402315 1.088662 4 6 0 1.696946 0.135470 -0.287161 5 1 0 1.955644 0.539447 -1.251714 6 6 0 0.659687 0.916571 0.482108 7 1 0 0.515431 0.483156 1.464749 8 1 0 1.010119 1.936521 0.615529 9 6 0 -0.702881 0.958256 -0.262529 10 1 0 -1.362881 1.659494 0.235955 11 1 0 -0.536169 1.326121 -1.271884 12 6 0 -1.352340 -0.402065 -0.317261 13 1 0 -0.772612 -1.173900 -0.790522 14 6 0 -2.537521 -0.683663 0.181446 15 1 0 -2.954242 -1.671371 0.125419 16 1 0 -3.142627 0.061066 0.665622 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062239 1.9305373 1.6597771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6673652835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000004 0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661212 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0018 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 0.000004508 0.000009101 0.000003561 2 1 0.000003047 -0.000005543 -0.000000673 3 1 -0.000003317 -0.000000040 -0.000000809 4 6 -0.000004559 -0.000008222 -0.000007096 5 1 -0.000001503 0.000002842 0.000003365 6 6 -0.000002001 0.000035694 0.000013573 7 1 -0.000001159 -0.000000817 -0.000001142 8 1 0.000008592 -0.000008257 0.000001081 9 6 0.000007990 -0.000024973 -0.000021083 10 1 0.000011778 -0.000001915 0.000000311 11 1 0.000012260 0.000002639 0.000000906 12 6 -0.000017395 0.000007289 0.000004517 13 1 -0.000004747 -0.000010414 0.000005870 14 6 -0.000010932 0.000012975 -0.000010457 15 1 -0.000001744 0.000002975 0.000003544 16 1 -0.000000818 -0.000013334 0.000004534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035694 RMS 0.000009717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034836 RMS 0.000007125 Search for a local minimum. Step number 8 out of a maximum of 78 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 4 5 6 7 8 DE= -1.87D-07 DEPred=-2.06D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 7.36D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00238 0.00345 0.01356 0.01729 Eigenvalues --- 0.02670 0.02729 0.02886 0.03820 0.04241 Eigenvalues --- 0.04733 0.05358 0.05432 0.08769 0.09139 Eigenvalues --- 0.12603 0.12813 0.14669 0.15759 0.15972 Eigenvalues --- 0.16001 0.16001 0.16036 0.20713 0.21477 Eigenvalues --- 0.22132 0.23651 0.27236 0.28987 0.29808 Eigenvalues --- 0.36916 0.37122 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37286 0.37443 0.37478 Eigenvalues --- 0.53999 0.62677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.62214478D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.78053 0.16083 0.06018 0.00138 -0.00292 Iteration 1 RMS(Cart)= 0.00025796 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R3 2.48779 -0.00001 0.00000 -0.00002 -0.00001 2.48777 R4 2.03572 0.00000 -0.00001 0.00000 0.00000 2.03572 R5 2.85205 0.00000 -0.00002 0.00003 0.00001 2.85206 R6 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04776 R7 2.05355 0.00001 0.00000 0.00002 0.00002 2.05357 R8 2.93536 -0.00002 0.00008 -0.00017 -0.00009 2.93527 R9 2.04913 0.00000 -0.00001 0.00001 0.00001 2.04914 R10 2.05443 0.00001 -0.00002 0.00004 0.00002 2.05445 R11 2.85046 0.00003 0.00006 0.00002 0.00008 2.85054 R12 2.03160 0.00000 -0.00001 0.00000 0.00000 2.03160 R13 2.48746 0.00001 0.00001 -0.00001 0.00000 2.48746 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00000 0.00000 2.03108 A1 2.03115 0.00000 0.00001 -0.00003 -0.00001 2.03114 A2 2.12656 0.00000 -0.00001 0.00003 0.00001 2.12658 A3 2.12546 0.00000 0.00000 0.00000 0.00000 2.12547 A4 2.08865 0.00000 -0.00002 0.00003 0.00002 2.08867 A5 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A6 2.01235 0.00000 0.00002 -0.00004 -0.00002 2.01232 A7 1.92484 0.00000 -0.00001 -0.00002 -0.00003 1.92481 A8 1.90362 -0.00001 0.00004 -0.00006 -0.00002 1.90360 A9 1.95241 0.00000 -0.00003 0.00006 0.00002 1.95243 A10 1.88283 0.00000 0.00003 -0.00006 -0.00003 1.88280 A11 1.90569 0.00000 -0.00002 0.00001 -0.00001 1.90568 A12 1.89288 0.00001 0.00000 0.00007 0.00007 1.89295 A13 1.90804 -0.00001 -0.00005 -0.00002 -0.00007 1.90797 A14 1.89615 -0.00001 -0.00004 0.00002 -0.00002 1.89612 A15 1.95075 0.00001 0.00002 0.00003 0.00005 1.95080 A16 1.87687 0.00000 0.00002 -0.00008 -0.00006 1.87681 A17 1.91539 0.00000 0.00001 0.00001 0.00003 1.91542 A18 1.91505 0.00000 0.00003 0.00004 0.00007 1.91512 A19 2.01668 0.00000 0.00004 -0.00004 -0.00001 2.01667 A20 2.17348 0.00001 0.00000 0.00005 0.00005 2.17353 A21 2.09292 -0.00001 -0.00003 -0.00001 -0.00005 2.09287 A22 2.12538 0.00001 0.00000 0.00003 0.00002 2.12540 A23 2.12863 0.00000 0.00000 -0.00001 -0.00001 2.12862 A24 2.02917 0.00000 0.00001 -0.00002 -0.00001 2.02916 D1 0.00325 0.00000 0.00005 0.00008 0.00012 0.00337 D2 3.13882 0.00001 0.00005 0.00014 0.00019 3.13901 D3 -3.14154 0.00000 0.00003 0.00002 0.00005 -3.14149 D4 -0.00597 0.00000 0.00004 0.00007 0.00012 -0.00586 D5 0.07910 0.00000 -0.00025 0.00019 -0.00006 0.07904 D6 2.14380 0.00000 -0.00019 0.00007 -0.00012 2.14368 D7 -2.04545 0.00000 -0.00020 0.00016 -0.00004 -2.04549 D8 -3.06828 0.00000 -0.00024 0.00025 0.00001 -3.06827 D9 -1.00358 0.00000 -0.00019 0.00013 -0.00006 -1.00363 D10 1.09035 0.00000 -0.00019 0.00022 0.00003 1.09038 D11 -2.97799 0.00001 0.00017 0.00018 0.00035 -2.97764 D12 -0.93451 -0.00001 0.00015 0.00008 0.00022 -0.93429 D13 1.18109 0.00000 0.00017 0.00016 0.00033 1.18142 D14 1.16967 0.00001 0.00021 0.00016 0.00038 1.17005 D15 -3.07004 -0.00001 0.00019 0.00006 0.00025 -3.06979 D16 -0.95444 0.00000 0.00021 0.00014 0.00036 -0.95408 D17 -0.87778 0.00001 0.00019 0.00019 0.00038 -0.87739 D18 1.16570 -0.00001 0.00017 0.00009 0.00026 1.16595 D19 -3.00189 0.00000 0.00019 0.00017 0.00036 -3.00152 D20 -1.01624 0.00000 0.00016 0.00002 0.00018 -1.01606 D21 2.10907 0.00000 0.00013 -0.00005 0.00008 2.10915 D22 -3.13611 0.00000 0.00020 0.00002 0.00021 -3.13590 D23 -0.01080 0.00000 0.00017 -0.00005 0.00012 -0.01068 D24 1.08837 0.00000 0.00014 0.00009 0.00023 1.08860 D25 -2.06950 0.00000 0.00012 0.00002 0.00014 -2.06937 D26 -3.13170 0.00000 -0.00007 0.00007 0.00000 -3.13170 D27 0.01160 -0.00001 -0.00015 -0.00016 -0.00031 0.01129 D28 -0.00705 0.00000 -0.00010 0.00000 -0.00010 -0.00715 D29 3.13624 -0.00001 -0.00017 -0.00023 -0.00040 3.13584 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.530099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3765 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8431 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7801 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.671 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0291 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.299 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2854 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0693 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8647 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8783 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1879 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.454 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3229 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6412 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7699 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5369 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.744 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7242 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.547 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5311 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9153 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7753 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9616 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2631 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1861 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8409 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9971 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3423 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.532 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8309 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1956 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.7997 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5009 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4726 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6261 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5436 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6714 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0172 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.9004 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2928 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7896 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9954 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2263 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8408 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6859 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6187 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3592 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5737 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4331 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6646 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4041 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.997227 -1.805043 -0.676229 2 1 0 -5.086392 -1.900167 -1.741731 3 1 0 -5.524759 -2.531788 -0.086292 4 6 0 -4.277863 -0.852050 -0.121758 5 1 0 -3.762781 -0.141029 -0.745956 6 6 0 -4.105817 -0.649603 1.363911 7 1 0 -4.593814 -1.447715 1.910829 8 1 0 -3.046791 -0.678379 1.605861 9 6 0 -4.680219 0.715575 1.832062 10 1 0 -4.390965 0.892319 2.862069 11 1 0 -4.238459 1.504040 1.227840 12 6 0 -6.182933 0.761806 1.709680 13 1 0 -6.573130 0.592149 0.722384 14 6 0 -7.007207 0.972879 2.714011 15 1 0 -8.071919 0.987900 2.577902 16 1 0 -6.653260 1.141204 3.714806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074464 1.825264 0.000000 4 C 1.316479 2.092027 2.092254 0.000000 5 H 2.073080 2.416212 3.042278 1.077258 0.000000 6 C 2.508351 3.488617 2.767509 1.509238 2.197239 7 H 2.642592 3.713292 2.455680 2.141507 3.075150 8 H 3.206479 4.105984 3.526873 2.128466 2.516432 9 C 3.570089 4.447367 3.865061 2.537075 2.867340 10 H 4.490308 5.429233 4.658630 3.458156 3.805295 11 H 3.892460 4.596299 4.435022 2.715535 2.613119 12 C 3.699619 4.494524 3.808736 3.096448 3.564043 13 H 3.191570 3.807084 3.392937 2.840165 3.254479 14 C 4.821888 5.638933 4.724621 4.338349 4.872214 15 H 5.276706 5.992790 5.096484 5.006839 5.557984 16 H 5.541120 6.440404 5.404880 4.933031 5.467850 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086693 1.754469 0.000000 9 C 1.553324 2.166447 2.159250 0.000000 10 H 2.168711 2.534120 2.419081 1.084353 0.000000 11 H 2.162010 3.050510 2.515139 1.087158 1.751618 12 C 2.534965 2.729055 3.452578 1.508398 2.134522 13 H 2.835690 3.080768 3.850952 2.197664 3.070862 14 C 3.587936 3.511245 4.431653 2.501782 2.621666 15 H 4.459278 4.298188 5.382681 3.483399 3.693144 16 H 3.901687 3.768044 4.556879 2.760213 2.430449 11 12 13 14 15 11 H 0.000000 12 C 2.136367 0.000000 13 H 2.556896 1.075077 0.000000 14 C 3.186974 1.316305 2.073634 0.000000 15 H 4.096888 2.091218 2.417836 1.073482 0.000000 16 H 3.485386 2.094201 3.043430 1.074803 1.824458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.275621 -0.969870 0.132931 2 1 0 3.007114 -1.486414 -0.459010 3 1 0 2.043150 -1.402315 1.088662 4 6 0 1.696946 0.135470 -0.287161 5 1 0 1.955644 0.539447 -1.251714 6 6 0 0.659687 0.916571 0.482108 7 1 0 0.515431 0.483156 1.464749 8 1 0 1.010119 1.936521 0.615529 9 6 0 -0.702881 0.958256 -0.262529 10 1 0 -1.362881 1.659494 0.235955 11 1 0 -0.536169 1.326121 -1.271884 12 6 0 -1.352340 -0.402065 -0.317261 13 1 0 -0.772612 -1.173900 -0.790522 14 6 0 -2.537521 -0.683663 0.181446 15 1 0 -2.954242 -1.671371 0.125419 16 1 0 -3.142627 0.061066 0.665622 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062239 1.9305373 1.6597771 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10364 1.11574 1.11995 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53731 1.59667 1.63884 1.66023 Alpha virt. eigenvalues -- 1.73927 1.77061 2.01320 2.08162 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195657 0.395995 0.399408 0.541969 -0.041060 -0.078904 2 H 0.395995 0.466344 -0.021368 -0.051580 -0.002096 0.002579 3 H 0.399408 -0.021368 0.464948 -0.054378 0.002299 -0.001786 4 C 0.541969 -0.051580 -0.054378 5.288904 0.397758 0.270165 5 H -0.041060 -0.002096 0.002299 0.397758 0.460401 -0.040627 6 C -0.078904 0.002579 -0.001786 0.270165 -0.040627 5.455900 7 H 0.001849 0.000054 0.002247 -0.048851 0.002209 0.388730 8 H 0.001061 -0.000063 0.000055 -0.048690 -0.000655 0.386847 9 C 0.000613 -0.000071 0.000001 -0.091470 0.000038 0.248894 10 H -0.000048 0.000001 0.000000 0.003524 -0.000037 -0.037500 11 H 0.000180 0.000000 0.000006 -0.001451 0.001977 -0.048711 12 C 0.000109 0.000002 0.000067 -0.000176 0.000154 -0.090477 13 H 0.001675 0.000035 0.000050 0.004261 0.000078 -0.001728 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001849 0.001061 0.000613 -0.000048 0.000180 0.000109 2 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 3 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000067 4 C -0.048851 -0.048690 -0.091470 0.003524 -0.001451 -0.000176 5 H 0.002209 -0.000655 0.000038 -0.000037 0.001977 0.000154 6 C 0.388730 0.386847 0.248894 -0.037500 -0.048711 -0.090477 7 H 0.489408 -0.021918 -0.041339 -0.000745 0.003157 -0.000312 8 H -0.021918 0.503827 -0.044839 -0.002190 -0.000458 0.004086 9 C -0.041339 -0.044839 5.462630 0.393970 0.383743 0.265631 10 H -0.000745 -0.002190 0.393970 0.491657 -0.023277 -0.050616 11 H 0.003157 -0.000458 0.383743 -0.023277 0.514262 -0.048383 12 C -0.000312 0.004086 0.265631 -0.050616 -0.048383 5.290770 13 H 0.000339 0.000020 -0.039533 0.002173 -0.000048 0.394987 14 C 0.000863 -0.000026 -0.080378 0.001973 0.000666 0.544569 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051776 16 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054821 13 14 15 16 1 C 0.001675 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004261 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001728 0.000540 -0.000070 0.000012 7 H 0.000339 0.000863 -0.000011 0.000046 8 H 0.000020 -0.000026 0.000001 -0.000001 9 C -0.039533 -0.080378 0.002671 -0.001840 10 H 0.002173 0.001973 0.000058 0.002396 11 H -0.000048 0.000666 -0.000066 0.000083 12 C 0.394987 0.544569 -0.051776 -0.054821 13 H 0.441862 -0.038962 -0.001941 0.002189 14 C -0.038962 5.195736 0.396779 0.399801 15 H -0.001941 0.396779 0.467848 -0.021970 16 H 0.002189 0.399801 -0.021970 0.472543 Mulliken charges: 1 1 C -0.418559 2 H 0.210167 3 H 0.208449 4 C -0.210183 5 H 0.219560 6 C -0.453867 7 H 0.224275 8 H 0.222943 9 C -0.458720 10 H 0.218663 11 H 0.218321 12 C -0.203815 13 H 0.234543 14 C -0.421818 15 H 0.208476 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000057 4 C 0.009377 6 C -0.006649 9 C -0.021735 12 C 0.030729 14 C -0.011778 Electronic spatial extent (au): = 771.9669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0519 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4378 ZZ= -39.2180 XY= -0.8903 XZ= -2.1013 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4642 ZZ= -0.3160 XY= -0.8903 XZ= -2.1013 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7529 YYY= -0.4746 ZZZ= -0.0858 XYY= -0.1293 XXY= -4.9237 XXZ= 1.0522 XZZ= 4.0056 YZZ= 0.8146 YYZ= 0.1318 XYZ= -1.8088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7198 YYYY= -212.9321 ZZZZ= -90.0074 XXXY= -11.2199 XXXZ= -30.2859 YYYX= 2.8047 YYYZ= 1.4230 ZZZX= -2.5785 ZZZY= -2.9690 XXYY= -148.5124 XXZZ= -145.8483 YYZZ= -50.9666 XXYZ= 1.3001 YYXZ= 0.0195 ZZXY= -3.3541 N-N= 2.176673652835D+02 E-N=-9.735516083756D+02 KE= 2.312810984227D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|YC8512|18-Jan-2016 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-4.9972267451,-1.8050434633,-0.6762290697|H,-5 .0863917953,-1.900166753,-1.7417308675|H,-5.524759342,-2.5317878549,-0 .0862921831|C,-4.2778630535,-0.85205021,-0.1217583051|H,-3.7627805971, -0.1410291657,-0.7459560923|C,-4.1058166496,-0.6496031447,1.3639112064 |H,-4.5938142593,-1.4477148735,1.9108286063|H,-3.046791288,-0.67837899 5,1.6058611324|C,-4.6802188967,0.7155750118,1.8320615219|H,-4.39096510 39,0.8923186131,2.8620691344|H,-4.2384587189,1.5040401047,1.2278398276 |C,-6.1829332384,0.7618059256,1.7096804212|H,-6.5731295757,0.592149146 ,0.7223844834|C,-7.0072071796,0.9728791159,2.7140113382|H,-8.071919200 6,0.9878995176,2.5779017328|H,-6.6532600962,1.1412041454,3.7148056231| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=3.628e-009|RM SF=9.717e-006|Dipole=0.1331297,0.0117533,-0.0097811|Quadrupole=0.17476 46,-1.4679059,1.2931413,1.3480249,0.3547056,-0.0791573|PG=C01 [X(C6H10 )]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 15:23:46 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9972267451,-1.8050434633,-0.6762290697 H,0,-5.0863917953,-1.900166753,-1.7417308675 H,0,-5.524759342,-2.5317878549,-0.0862921831 C,0,-4.2778630535,-0.85205021,-0.1217583051 H,0,-3.7627805971,-0.1410291657,-0.7459560923 C,0,-4.1058166496,-0.6496031447,1.3639112064 H,0,-4.5938142593,-1.4477148735,1.9108286063 H,0,-3.046791288,-0.678378995,1.6058611324 C,0,-4.6802188967,0.7155750118,1.8320615219 H,0,-4.3909651039,0.8923186131,2.8620691344 H,0,-4.2384587189,1.5040401047,1.2278398276 C,0,-6.1829332384,0.7618059256,1.7096804212 H,0,-6.5731295757,0.592149146,0.7223844834 C,0,-7.0072071796,0.9728791159,2.7140113382 H,0,-8.0719192006,0.9878995176,2.5779017328 H,0,-6.6532600962,1.1412041454,3.7148056231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3165 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5092 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0836 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5084 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0751 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3163 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0735 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0748 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3765 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8431 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.7801 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.671 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.0291 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.299 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 110.2854 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.0693 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.8647 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.8783 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.1879 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.454 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.3229 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.6412 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.7699 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.5369 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.744 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7242 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.547 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.5311 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.9153 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.7753 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.9616 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2631 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1861 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.8409 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9971 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.3423 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 4.532 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 122.8309 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -117.1956 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -175.7997 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -57.5009 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 62.4726 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -170.6261 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -53.5436 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 67.6714 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 67.0172 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -175.9004 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -54.6854 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -50.2928 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 66.7896 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -171.9954 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -58.2263 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 120.8408 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -179.6859 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -0.6187 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 62.3592 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -118.5737 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -179.4331 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 0.6646 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -0.4041 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 179.6935 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 -4.997227 -1.805043 -0.676229 2 1 0 -5.086392 -1.900167 -1.741731 3 1 0 -5.524759 -2.531788 -0.086292 4 6 0 -4.277863 -0.852050 -0.121758 5 1 0 -3.762781 -0.141029 -0.745956 6 6 0 -4.105817 -0.649603 1.363911 7 1 0 -4.593814 -1.447715 1.910829 8 1 0 -3.046791 -0.678379 1.605861 9 6 0 -4.680219 0.715575 1.832062 10 1 0 -4.390965 0.892319 2.862069 11 1 0 -4.238459 1.504040 1.227840 12 6 0 -6.182933 0.761806 1.709680 13 1 0 -6.573130 0.592149 0.722384 14 6 0 -7.007207 0.972879 2.714011 15 1 0 -8.071919 0.987900 2.577902 16 1 0 -6.653260 1.141204 3.714806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074464 1.825264 0.000000 4 C 1.316479 2.092027 2.092254 0.000000 5 H 2.073080 2.416212 3.042278 1.077258 0.000000 6 C 2.508351 3.488617 2.767509 1.509238 2.197239 7 H 2.642592 3.713292 2.455680 2.141507 3.075150 8 H 3.206479 4.105984 3.526873 2.128466 2.516432 9 C 3.570089 4.447367 3.865061 2.537075 2.867340 10 H 4.490308 5.429233 4.658630 3.458156 3.805295 11 H 3.892460 4.596299 4.435022 2.715535 2.613119 12 C 3.699619 4.494524 3.808736 3.096448 3.564043 13 H 3.191570 3.807084 3.392937 2.840165 3.254479 14 C 4.821888 5.638933 4.724621 4.338349 4.872214 15 H 5.276706 5.992790 5.096484 5.006839 5.557984 16 H 5.541120 6.440404 5.404880 4.933031 5.467850 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086693 1.754469 0.000000 9 C 1.553324 2.166447 2.159250 0.000000 10 H 2.168711 2.534120 2.419081 1.084353 0.000000 11 H 2.162010 3.050510 2.515139 1.087158 1.751618 12 C 2.534965 2.729055 3.452578 1.508398 2.134522 13 H 2.835690 3.080768 3.850952 2.197664 3.070862 14 C 3.587936 3.511245 4.431653 2.501782 2.621666 15 H 4.459278 4.298188 5.382681 3.483399 3.693144 16 H 3.901687 3.768044 4.556879 2.760213 2.430449 11 12 13 14 15 11 H 0.000000 12 C 2.136367 0.000000 13 H 2.556896 1.075077 0.000000 14 C 3.186974 1.316305 2.073634 0.000000 15 H 4.096888 2.091218 2.417836 1.073482 0.000000 16 H 3.485386 2.094201 3.043430 1.074803 1.824458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.275621 -0.969870 0.132931 2 1 0 3.007114 -1.486414 -0.459010 3 1 0 2.043150 -1.402315 1.088662 4 6 0 1.696946 0.135470 -0.287161 5 1 0 1.955644 0.539447 -1.251714 6 6 0 0.659687 0.916571 0.482108 7 1 0 0.515431 0.483156 1.464749 8 1 0 1.010119 1.936521 0.615529 9 6 0 -0.702881 0.958256 -0.262529 10 1 0 -1.362881 1.659494 0.235955 11 1 0 -0.536169 1.326121 -1.271884 12 6 0 -1.352340 -0.402065 -0.317261 13 1 0 -0.772612 -1.173900 -0.790522 14 6 0 -2.537521 -0.683663 0.181446 15 1 0 -2.954242 -1.671371 0.125419 16 1 0 -3.142627 0.061066 0.665622 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062239 1.9305373 1.6597771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6673652835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661212 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-11 8.56D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.06D-13 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-06 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.71D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10364 1.11574 1.11995 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53731 1.59667 1.63884 1.66023 Alpha virt. eigenvalues -- 1.73927 1.77061 2.01320 2.08162 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195657 0.395995 0.399408 0.541969 -0.041060 -0.078904 2 H 0.395995 0.466344 -0.021368 -0.051580 -0.002096 0.002579 3 H 0.399408 -0.021368 0.464948 -0.054378 0.002299 -0.001786 4 C 0.541969 -0.051580 -0.054378 5.288904 0.397758 0.270165 5 H -0.041060 -0.002096 0.002299 0.397758 0.460401 -0.040627 6 C -0.078904 0.002579 -0.001786 0.270165 -0.040627 5.455900 7 H 0.001849 0.000054 0.002247 -0.048851 0.002209 0.388730 8 H 0.001061 -0.000063 0.000055 -0.048690 -0.000655 0.386847 9 C 0.000613 -0.000071 0.000001 -0.091470 0.000038 0.248894 10 H -0.000048 0.000001 0.000000 0.003524 -0.000037 -0.037500 11 H 0.000180 0.000000 0.000006 -0.001451 0.001977 -0.048711 12 C 0.000109 0.000002 0.000067 -0.000176 0.000154 -0.090477 13 H 0.001675 0.000035 0.000050 0.004261 0.000078 -0.001728 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001849 0.001061 0.000613 -0.000048 0.000180 0.000109 2 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 3 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000067 4 C -0.048851 -0.048690 -0.091470 0.003524 -0.001451 -0.000176 5 H 0.002209 -0.000655 0.000038 -0.000037 0.001977 0.000154 6 C 0.388730 0.386847 0.248894 -0.037500 -0.048711 -0.090477 7 H 0.489408 -0.021918 -0.041339 -0.000745 0.003157 -0.000312 8 H -0.021918 0.503827 -0.044839 -0.002190 -0.000458 0.004086 9 C -0.041339 -0.044839 5.462630 0.393970 0.383743 0.265631 10 H -0.000745 -0.002190 0.393970 0.491657 -0.023277 -0.050616 11 H 0.003157 -0.000458 0.383743 -0.023277 0.514262 -0.048383 12 C -0.000312 0.004086 0.265631 -0.050616 -0.048383 5.290771 13 H 0.000339 0.000020 -0.039533 0.002173 -0.000048 0.394987 14 C 0.000863 -0.000026 -0.080378 0.001973 0.000666 0.544569 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051776 16 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054821 13 14 15 16 1 C 0.001675 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004261 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001728 0.000540 -0.000070 0.000012 7 H 0.000339 0.000863 -0.000011 0.000046 8 H 0.000020 -0.000026 0.000001 -0.000001 9 C -0.039533 -0.080378 0.002671 -0.001840 10 H 0.002173 0.001973 0.000058 0.002396 11 H -0.000048 0.000666 -0.000066 0.000083 12 C 0.394987 0.544569 -0.051776 -0.054821 13 H 0.441862 -0.038962 -0.001941 0.002189 14 C -0.038962 5.195736 0.396779 0.399801 15 H -0.001941 0.396779 0.467848 -0.021970 16 H 0.002189 0.399801 -0.021970 0.472543 Mulliken charges: 1 1 C -0.418559 2 H 0.210167 3 H 0.208449 4 C -0.210183 5 H 0.219560 6 C -0.453867 7 H 0.224275 8 H 0.222943 9 C -0.458720 10 H 0.218663 11 H 0.218321 12 C -0.203815 13 H 0.234543 14 C -0.421818 15 H 0.208476 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000057 4 C 0.009377 6 C -0.006649 9 C -0.021735 12 C 0.030729 14 C -0.011778 APT charges: 1 1 C -0.136705 2 H 0.033873 3 H 0.039319 4 C 0.018958 5 H 0.013695 6 C 0.086278 7 H -0.016441 8 H -0.042526 9 C 0.099746 10 H -0.034440 11 H -0.025663 12 C 0.001372 13 H 0.031152 14 C -0.131014 15 H 0.030392 16 H 0.032004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063514 4 C 0.032653 6 C 0.027311 9 C 0.039643 12 C 0.032524 14 C -0.068617 Electronic spatial extent (au): = 771.9669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0519 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4378 ZZ= -39.2180 XY= -0.8903 XZ= -2.1013 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4642 ZZ= -0.3160 XY= -0.8903 XZ= -2.1013 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7529 YYY= -0.4746 ZZZ= -0.0858 XYY= -0.1293 XXY= -4.9237 XXZ= 1.0522 XZZ= 4.0056 YZZ= 0.8146 YYZ= 0.1318 XYZ= -1.8088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7198 YYYY= -212.9321 ZZZZ= -90.0074 XXXY= -11.2199 XXXZ= -30.2859 YYYX= 2.8047 YYYZ= 1.4230 ZZZX= -2.5785 ZZZY= -2.9690 XXYY= -148.5124 XXZZ= -145.8483 YYZZ= -50.9666 XXYZ= 1.3001 YYXZ= 0.0195 ZZXY= -3.3541 N-N= 2.176673652835D+02 E-N=-9.735516089596D+02 KE= 2.312810985760D+02 Exact polarizability: 68.879 -5.314 58.974 -9.050 -4.003 42.502 Approx polarizability: 51.606 -4.502 51.032 -8.484 -4.412 39.062 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4011 -1.5285 -0.0004 0.0006 0.0006 1.7434 Low frequencies --- 74.5673 105.0333 130.5826 Diagonal vibrational polarizability: 3.2424630 1.3611587 2.8283898 Diagonal vibrational hyperpolarizability: 58.1457130 -10.6608125 9.7900987 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 -- 74.5673 105.0333 130.5826 Red. masses -- 2.7444 2.1172 2.2085 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0505 0.0857 Raman Activ -- 13.1401 6.6559 3.8183 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 -0.02 0.15 0.05 0.10 0.08 0.03 -0.04 2 1 0.21 0.13 -0.06 0.13 0.03 0.09 0.21 0.19 -0.02 3 1 0.38 0.14 0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 4 6 0.02 -0.02 -0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 5 1 -0.14 -0.07 -0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 6 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 7 1 0.08 -0.08 0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 8 1 0.01 -0.06 0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 9 6 0.00 -0.07 0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 10 1 0.03 -0.02 0.03 0.00 0.01 0.15 0.02 0.03 -0.28 11 1 -0.02 -0.13 0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 12 6 -0.06 -0.05 0.13 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 13 1 0.02 -0.16 0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 14 6 -0.20 0.10 -0.12 0.03 -0.01 0.05 -0.02 0.08 0.13 15 1 -0.25 0.12 -0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 16 1 -0.28 0.22 -0.39 0.14 -0.10 0.32 0.12 0.14 0.22 4 5 6 A A A Frequencies -- 290.7204 381.5440 447.0425 Red. masses -- 2.0312 1.9935 1.9659 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1902 3.6232 0.7329 Raman Activ -- 3.0713 8.9685 3.4562 Depolar (P) -- 0.7093 0.6857 0.1198 Depolar (U) -- 0.8299 0.8136 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 -0.05 0.04 -0.02 -0.10 0.09 0.07 2 1 0.11 -0.04 0.22 -0.25 -0.08 -0.17 0.01 -0.05 0.32 3 1 -0.27 -0.04 -0.03 0.16 0.15 0.08 -0.33 0.26 0.09 4 6 0.17 0.05 -0.02 -0.07 0.04 0.02 0.00 0.04 -0.14 5 1 0.42 0.12 0.07 -0.30 -0.08 -0.09 0.07 0.05 -0.12 6 6 0.09 0.04 -0.10 0.04 0.08 0.08 -0.02 -0.13 -0.03 7 1 0.21 0.13 -0.04 0.13 0.21 0.15 -0.01 -0.43 -0.16 8 1 0.01 0.08 -0.22 -0.05 0.14 -0.11 -0.05 -0.17 0.29 9 6 -0.04 -0.05 0.09 0.07 -0.15 0.04 -0.01 -0.03 0.05 10 1 0.03 -0.13 0.29 -0.03 -0.20 -0.02 -0.02 -0.16 0.22 11 1 -0.23 0.09 0.11 0.10 -0.12 0.06 -0.12 0.15 0.10 12 6 -0.11 -0.02 -0.04 0.03 -0.13 -0.09 0.09 -0.05 -0.01 13 1 -0.24 0.03 -0.28 -0.17 -0.15 -0.30 0.11 -0.08 0.08 14 6 -0.10 -0.02 0.00 0.01 0.09 -0.01 0.07 0.08 0.00 15 1 -0.20 0.03 -0.20 -0.30 0.24 -0.10 -0.04 0.12 0.14 16 1 0.02 -0.08 0.24 0.30 0.21 0.18 0.14 0.22 -0.12 7 8 9 A A A Frequencies -- 505.4794 678.9607 761.5663 Red. masses -- 1.8144 1.4511 1.4996 Frc consts -- 0.2731 0.3941 0.5124 IR Inten -- 0.5875 6.3272 19.9997 Raman Activ -- 4.3181 8.3013 10.2260 Depolar (P) -- 0.7498 0.5482 0.7500 Depolar (U) -- 0.8570 0.7082 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.03 0.00 -0.03 0.00 -0.02 0.04 0.00 2 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 0.26 0.23 0.18 3 1 -0.07 0.31 0.14 0.24 0.17 0.15 -0.22 -0.06 -0.10 4 6 0.02 0.06 -0.08 0.11 0.05 0.03 -0.09 -0.03 -0.03 5 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 0.03 0.14 0.07 6 6 0.09 -0.03 0.06 0.05 0.02 0.03 0.06 -0.02 0.05 7 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 0.24 0.22 0.18 8 1 0.04 -0.04 0.24 -0.08 0.05 0.17 0.11 0.00 -0.28 9 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 0.07 -0.02 0.04 10 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 0.07 -0.01 0.02 11 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 0.25 0.08 0.10 12 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 -0.07 0.01 -0.12 13 1 -0.14 0.07 -0.08 0.05 -0.10 0.17 0.03 -0.09 0.15 14 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 15 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 0.20 -0.14 0.47 16 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 -0.16 0.05 -0.26 10 11 12 A A A Frequencies -- 885.7715 902.8882 1040.6518 Red. masses -- 2.2941 2.0438 1.7128 Frc consts -- 1.0605 0.9817 1.0929 IR Inten -- 1.9251 1.7963 2.6249 Raman Activ -- 14.8746 2.6078 1.9818 Depolar (P) -- 0.1874 0.6479 0.7464 Depolar (U) -- 0.3156 0.7864 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.01 -0.04 0.03 0.02 -0.04 0.05 0.03 2 1 -0.26 0.09 -0.28 0.07 0.32 -0.10 -0.24 0.11 -0.26 3 1 0.19 -0.04 0.03 0.07 -0.19 -0.06 0.14 -0.08 0.01 4 6 -0.03 0.07 0.13 -0.10 -0.01 0.06 -0.01 0.04 0.07 5 1 -0.12 0.00 0.07 0.00 -0.02 0.09 0.02 0.01 0.07 6 6 -0.04 -0.14 -0.15 0.10 0.05 -0.06 0.09 -0.13 -0.06 7 1 -0.06 0.07 -0.07 -0.20 -0.21 -0.21 0.25 -0.01 0.01 8 1 -0.21 -0.05 -0.33 0.30 -0.07 0.32 0.16 -0.13 -0.22 9 6 0.12 -0.13 0.00 0.13 0.12 -0.08 -0.10 0.07 0.04 10 1 0.33 -0.18 0.36 0.16 -0.11 0.28 0.04 0.35 -0.18 11 1 -0.13 0.11 0.05 -0.23 0.36 -0.05 0.09 -0.23 -0.05 12 6 0.00 0.12 0.03 -0.01 -0.12 0.01 0.00 -0.02 -0.01 13 1 -0.07 0.03 0.07 -0.11 -0.19 -0.02 0.23 0.19 -0.06 14 6 0.02 0.04 0.00 -0.07 -0.06 0.02 0.01 -0.06 -0.02 15 1 0.31 -0.08 -0.11 -0.24 0.01 -0.02 -0.33 0.08 0.18 16 1 -0.21 -0.16 0.01 0.01 0.00 0.04 0.31 0.23 -0.06 13 14 15 A A A Frequencies -- 1065.7668 1082.4542 1110.5338 Red. masses -- 1.7293 1.9898 1.2485 Frc consts -- 1.1573 1.3737 0.9072 IR Inten -- 4.3091 8.8340 92.6903 Raman Activ -- 4.8158 10.6702 1.4188 Depolar (P) -- 0.7450 0.4806 0.7129 Depolar (U) -- 0.8538 0.6492 0.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 0.01 0.02 -0.04 -0.02 -0.02 -0.02 2 1 0.08 0.39 -0.13 0.02 -0.16 0.16 0.09 0.02 0.08 3 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 0.13 0.17 0.10 4 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 5 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 0.03 0.10 0.05 6 6 0.14 0.06 0.00 0.14 -0.10 0.10 0.01 -0.01 0.01 7 1 0.21 -0.31 -0.15 0.06 0.21 0.23 -0.02 0.03 0.02 8 1 0.08 0.03 0.33 0.28 -0.10 -0.24 0.03 -0.02 -0.04 9 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 0.01 -0.02 10 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 -0.01 -0.01 0.01 11 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.11 -0.05 0.03 -0.01 12 6 0.00 0.06 -0.01 0.02 0.01 0.04 0.01 -0.01 0.02 13 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 0.12 -0.07 0.26 14 6 0.03 0.07 -0.02 0.02 0.03 0.03 -0.06 0.03 -0.12 15 1 0.33 -0.06 0.01 0.04 0.05 -0.37 0.19 -0.10 0.38 16 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 0.32 -0.19 0.69 16 17 18 A A A Frequencies -- 1113.8607 1166.5180 1168.5883 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9355 0.9713 IR Inten -- 58.6448 0.9984 3.3705 Raman Activ -- 1.9809 5.5982 2.6035 Depolar (P) -- 0.7394 0.7321 0.6814 Depolar (U) -- 0.8502 0.8454 0.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.06 0.04 0.02 0.00 0.04 0.04 0.04 2 1 0.32 0.24 0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 3 1 0.57 0.43 0.33 0.02 0.14 0.05 0.16 0.02 0.06 4 6 0.01 0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 5 1 0.22 0.16 0.12 0.22 0.28 0.20 0.55 0.30 0.26 6 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 7 1 -0.02 0.00 -0.01 -0.13 0.01 -0.02 0.05 -0.03 -0.01 8 1 -0.04 0.01 -0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 9 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 10 1 0.03 0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 11 1 0.03 -0.01 0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 12 6 -0.01 0.00 -0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 13 1 0.00 0.03 -0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 14 6 0.02 -0.02 0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 15 1 -0.09 0.04 -0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 16 1 -0.06 0.07 -0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.11 19 20 21 A A A Frequencies -- 1222.3541 1269.0968 1373.4045 Red. masses -- 1.5114 1.7415 1.3085 Frc consts -- 1.3306 1.6526 1.4542 IR Inten -- 2.9767 4.0915 0.5443 Raman Activ -- 0.7556 5.7453 13.1232 Depolar (P) -- 0.5353 0.3195 0.5705 Depolar (U) -- 0.6973 0.4843 0.7265 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.02 0.01 0.05 0.05 -0.03 -0.04 2 1 0.05 -0.21 0.15 -0.05 0.18 -0.14 0.08 -0.21 0.16 3 1 -0.18 0.16 -0.01 0.14 -0.21 -0.02 -0.10 0.11 0.00 4 6 -0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 0.08 5 1 -0.12 0.21 0.12 0.29 -0.12 -0.06 -0.08 0.10 0.12 6 6 0.05 0.07 -0.02 0.00 0.00 0.12 0.03 0.02 -0.07 7 1 -0.29 -0.06 -0.13 0.13 0.06 0.17 0.52 -0.30 -0.14 8 1 0.03 0.04 0.20 -0.39 0.15 -0.07 -0.43 0.16 0.08 9 6 0.01 -0.10 0.02 0.01 -0.05 -0.13 -0.03 0.00 -0.03 10 1 0.23 0.04 0.11 0.14 -0.17 0.22 -0.05 -0.03 -0.02 11 1 -0.31 -0.28 -0.10 -0.05 0.28 -0.01 0.37 0.28 0.14 12 6 -0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 0.03 13 1 0.33 0.21 0.25 0.14 0.28 -0.08 -0.01 0.03 -0.05 14 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.01 -0.01 0.00 15 1 -0.25 0.06 0.02 -0.31 0.04 0.14 -0.06 0.01 0.00 16 1 0.23 0.16 -0.05 0.25 0.16 -0.02 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 1401.0834 1462.3744 1466.1133 Red. masses -- 1.2354 1.2498 1.2666 Frc consts -- 1.4288 1.5748 1.6041 IR Inten -- 0.8850 0.2946 0.4525 Raman Activ -- 16.5845 30.9902 31.0190 Depolar (P) -- 0.6678 0.7499 0.2449 Depolar (U) -- 0.8008 0.8570 0.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.06 0.07 0.01 0.04 -0.06 2 1 0.02 0.01 0.01 0.00 -0.03 0.03 0.01 -0.02 0.01 3 1 0.01 -0.06 -0.01 0.21 -0.29 0.03 -0.15 0.22 -0.02 4 6 -0.02 -0.01 -0.03 0.01 0.03 -0.06 -0.02 -0.02 0.05 5 1 0.02 0.04 0.01 -0.40 0.53 0.04 0.31 -0.40 -0.02 6 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.02 0.00 0.01 7 1 -0.02 0.03 0.05 0.24 -0.06 0.00 0.10 0.00 0.03 8 1 -0.49 0.18 0.01 -0.06 0.02 -0.01 0.02 -0.02 0.01 9 6 -0.05 0.04 0.00 0.04 0.03 0.01 0.00 0.01 0.00 10 1 0.55 0.46 0.19 -0.11 -0.04 -0.07 0.05 0.06 0.02 11 1 -0.17 -0.16 -0.10 -0.24 -0.09 -0.08 -0.09 -0.05 -0.03 12 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 -0.04 0.05 0.03 13 1 -0.03 -0.13 0.01 -0.35 -0.26 0.11 -0.54 -0.40 0.17 14 6 0.02 0.05 0.00 0.04 -0.03 -0.03 0.07 -0.05 -0.05 15 1 0.20 -0.02 -0.11 -0.02 0.00 0.02 0.01 -0.01 -0.01 16 1 -0.07 -0.06 0.03 0.18 0.11 -0.07 0.31 0.18 -0.10 25 26 27 A A A Frequencies -- 1479.1926 1506.8396 1613.5433 Red. masses -- 1.2490 1.3153 1.1752 Frc consts -- 1.6102 1.7596 1.8026 IR Inten -- 1.2594 3.5021 2.8639 Raman Activ -- 5.9351 3.0814 15.9641 Depolar (P) -- 0.6390 0.7500 0.2887 Depolar (U) -- 0.7797 0.8571 0.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 2 1 0.01 -0.10 0.06 0.01 0.04 -0.02 0.07 -0.41 0.42 3 1 0.00 0.04 0.00 -0.09 0.10 -0.01 0.34 -0.38 -0.10 4 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 -0.06 0.08 0.00 5 1 0.12 -0.14 0.00 0.08 -0.09 0.02 0.16 -0.18 -0.06 6 6 -0.10 0.01 0.03 0.08 -0.06 0.00 0.02 -0.01 0.02 7 1 0.68 -0.12 0.09 -0.17 0.06 0.01 -0.14 -0.07 -0.04 8 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 0.07 -0.01 -0.17 9 6 0.07 0.03 -0.02 0.08 0.08 0.05 -0.02 0.01 0.00 10 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 0.03 -0.05 0.13 11 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 0.08 -0.15 -0.03 12 6 0.00 -0.03 -0.03 0.02 0.01 -0.02 0.04 0.03 -0.02 13 1 0.22 0.15 -0.05 0.03 0.00 -0.01 -0.09 -0.10 0.03 14 6 -0.02 0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.01 -0.11 0.02 0.08 -0.26 0.09 0.15 16 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 -0.19 -0.19 0.04 28 29 30 A A A Frequencies -- 1618.3226 1648.4890 1649.5350 Red. masses -- 1.1853 1.0902 1.0987 Frc consts -- 1.8290 1.7455 1.7614 IR Inten -- 2.1575 14.1014 4.4330 Raman Activ -- 17.2305 18.4956 6.5554 Depolar (P) -- 0.7042 0.7412 0.6474 Depolar (U) -- 0.8264 0.8514 0.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 1 -0.04 0.23 -0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 3 1 -0.18 0.21 0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 4 6 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 5 1 -0.09 0.10 0.03 0.00 0.01 0.00 0.05 -0.04 0.00 6 6 -0.02 0.01 -0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.06 7 1 0.11 0.02 0.02 0.09 0.38 0.16 0.08 0.51 0.21 8 1 0.03 -0.01 0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 9 6 -0.03 -0.01 -0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 10 1 0.14 0.04 0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 11 1 0.06 -0.12 -0.03 0.34 -0.42 -0.12 -0.20 0.33 0.10 12 6 0.08 0.05 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 13 1 -0.17 -0.19 0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 14 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.49 0.18 0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 16 1 -0.37 -0.37 0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 31 32 33 A A A Frequencies -- 1855.2963 1856.2448 3187.3633 Red. masses -- 4.0183 4.0197 1.0634 Frc consts -- 8.1493 8.1604 6.3650 IR Inten -- 6.9571 7.0170 22.0714 Raman Activ -- 23.2451 24.5063 57.5429 Depolar (P) -- 0.1495 0.1561 0.5104 Depolar (U) -- 0.2601 0.2701 0.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.30 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.12 -0.16 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.36 -0.26 -0.28 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.20 -0.32 0.07 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.28 0.20 0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 7 1 0.12 -0.09 -0.04 0.02 0.01 0.01 -0.01 -0.04 0.06 8 1 -0.12 0.06 0.06 0.01 -0.01 0.01 0.14 0.42 0.05 9 6 -0.01 0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 10 1 0.00 0.00 0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 11 1 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.74 12 6 0.01 0.00 0.00 0.33 0.14 -0.13 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.16 -0.38 -0.02 0.01 0.00 0.00 14 6 -0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 15 1 0.01 -0.01 -0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 16 1 0.00 0.01 0.00 0.21 0.49 0.02 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 3196.2854 3237.6664 3251.0957 Red. masses -- 1.0640 1.0967 1.0978 Frc consts -- 6.4046 6.7730 6.8366 IR Inten -- 32.0731 23.0458 19.7015 Raman Activ -- 145.9275 98.3882 33.6889 Depolar (P) -- 0.1225 0.5738 0.6050 Depolar (U) -- 0.2183 0.7292 0.7539 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 6 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 7 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 -0.11 -0.34 0.77 8 1 0.25 0.74 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 9 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 10 1 -0.03 0.02 0.03 -0.53 0.56 0.40 -0.18 0.19 0.13 11 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 3301.4206 3307.7601 3315.7143 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9014 6.8390 6.9891 IR Inten -- 22.1315 13.4584 5.1679 Raman Activ -- 27.6529 65.8543 125.1214 Depolar (P) -- 0.7456 0.1161 0.1397 Depolar (U) -- 0.8543 0.2080 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 2 1 0.30 -0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 3 1 -0.07 -0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 4 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 5 1 -0.20 -0.31 0.73 0.00 0.00 0.01 0.12 0.19 -0.45 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.06 0.13 0.00 0.00 0.00 0.01 0.01 -0.03 8 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.00 11 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.11 0.15 0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.06 0.01 -0.03 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.24 -0.59 -0.04 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 -0.41 0.52 0.33 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9658 3384.3640 3386.3607 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1619 7.5125 7.5279 IR Inten -- 4.2797 23.1567 21.1814 Raman Activ -- 71.6857 60.7042 69.4246 Depolar (P) -- 0.3176 0.5760 0.6130 Depolar (U) -- 0.4821 0.7310 0.7601 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 -0.05 0.01 0.08 2 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 3 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 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 0.00 0.00 0.00 0.01 0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.04 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 11 1 0.01 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.05 0.05 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.51 -0.67 -0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 14 6 0.02 -0.02 -0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 0.03 0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 16 1 -0.18 0.22 0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.59114 934.838821087.33950 X 0.99995 -0.00733 -0.00732 Y 0.00731 0.99997 -0.00335 Z 0.00735 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33625 0.09265 0.07966 Rotational constants (GHZ): 7.00622 1.93054 1.65978 Zero-point vibrational energy 402163.1 (Joules/Mol) 96.11928 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.29 151.12 187.88 418.28 548.96 (Kelvin) 643.19 727.27 976.87 1095.72 1274.43 1299.05 1497.26 1533.40 1557.41 1597.81 1602.60 1678.36 1681.34 1758.69 1825.95 1976.02 2015.84 2104.03 2109.41 2128.23 2168.00 2321.53 2328.40 2371.81 2373.31 2669.35 2670.72 4585.90 4598.74 4658.27 4677.60 4750.00 4759.12 4770.57 4796.83 4869.34 4872.21 Zero-point correction= 0.153176 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539485 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.758 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.937 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.747712D-56 -56.126266 -129.235503 Total V=0 0.213586D+15 14.329573 32.995061 Vib (Bot) 0.139661D-68 -68.854926 -158.544326 Vib (Bot) 1 0.276409D+01 0.441553 1.016713 Vib (Bot) 2 0.195198D+01 0.290476 0.668846 Vib (Bot) 3 0.156097D+01 0.193395 0.445308 Vib (Bot) 4 0.657533D+00 -0.182083 -0.419261 Vib (Bot) 5 0.473367D+00 -0.324802 -0.747885 Vib (Bot) 6 0.384523D+00 -0.415077 -0.955751 Vib (Bot) 7 0.323558D+00 -0.490047 -1.128376 Vib (V=0) 0.398945D+02 1.600913 3.686237 Vib (V=0) 1 0.330895D+01 0.519691 1.196632 Vib (V=0) 2 0.251500D+01 0.400539 0.922274 Vib (V=0) 3 0.213909D+01 0.330230 0.760382 Vib (V=0) 4 0.132604D+01 0.122558 0.282200 Vib (V=0) 5 0.118853D+01 0.075011 0.172719 Vib (V=0) 6 0.113076D+01 0.053370 0.122890 Vib (V=0) 7 0.109556D+01 0.039636 0.091264 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183174D+06 5.262863 12.118189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004500 0.000009093 0.000003558 2 1 0.000003050 -0.000005541 -0.000000668 3 1 -0.000003316 -0.000000034 -0.000000810 4 6 -0.000004562 -0.000008225 -0.000007089 5 1 -0.000001498 0.000002846 0.000003362 6 6 -0.000002006 0.000035707 0.000013572 7 1 -0.000001161 -0.000000818 -0.000001143 8 1 0.000008594 -0.000008258 0.000001080 9 6 0.000007987 -0.000024981 -0.000021082 10 1 0.000011779 -0.000001916 0.000000309 11 1 0.000012261 0.000002639 0.000000903 12 6 -0.000017390 0.000007286 0.000004520 13 1 -0.000004746 -0.000010414 0.000005866 14 6 -0.000010933 0.000012975 -0.000010457 15 1 -0.000001743 0.000002975 0.000003543 16 1 -0.000000817 -0.000013335 0.000004534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035707 RMS 0.000009718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034829 RMS 0.000007125 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 --- 0.00212 0.00281 0.00380 0.02457 0.02480 Eigenvalues --- 0.03698 0.03743 0.04738 0.05150 0.05211 Eigenvalues --- 0.05242 0.05308 0.05569 0.08697 0.09563 Eigenvalues --- 0.12579 0.12752 0.12952 0.13510 0.14105 Eigenvalues --- 0.14485 0.15824 0.15930 0.19656 0.20117 Eigenvalues --- 0.23364 0.24189 0.30012 0.32769 0.33540 Eigenvalues --- 0.36313 0.36562 0.37405 0.37707 0.38805 Eigenvalues --- 0.39393 0.39555 0.39605 0.39926 0.39955 Eigenvalues --- 0.74089 0.74212 Angle between quadratic step and forces= 67.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025285 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48779 -0.00001 0.00000 -0.00001 -0.00001 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85205 0.00000 0.00000 0.00002 0.00002 2.85207 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.05355 0.00001 0.00000 0.00003 0.00003 2.05358 R8 2.93536 -0.00002 0.00000 -0.00012 -0.00012 2.93524 R9 2.04913 0.00000 0.00000 0.00002 0.00002 2.04915 R10 2.05443 0.00001 0.00000 0.00002 0.00002 2.05445 R11 2.85046 0.00003 0.00000 0.00009 0.00009 2.85055 R12 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R13 2.48746 0.00001 0.00000 0.00000 0.00000 2.48746 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 A2 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A3 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A4 2.08865 0.00000 0.00000 0.00002 0.00002 2.08868 A5 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A6 2.01235 0.00000 0.00000 -0.00003 -0.00003 2.01232 A7 1.92484 0.00000 0.00000 -0.00004 -0.00004 1.92481 A8 1.90362 -0.00001 0.00000 -0.00004 -0.00004 1.90358 A9 1.95241 0.00000 0.00000 0.00003 0.00003 1.95244 A10 1.88283 0.00000 0.00000 -0.00004 -0.00004 1.88279 A11 1.90569 0.00000 0.00000 0.00001 0.00001 1.90570 A12 1.89288 0.00001 0.00000 0.00007 0.00007 1.89295 A13 1.90804 -0.00001 0.00000 -0.00005 -0.00005 1.90800 A14 1.89615 -0.00001 0.00000 0.00000 0.00000 1.89615 A15 1.95075 0.00001 0.00000 0.00006 0.00006 1.95081 A16 1.87687 0.00000 0.00000 -0.00008 -0.00008 1.87680 A17 1.91539 0.00000 0.00000 0.00002 0.00002 1.91542 A18 1.91505 0.00000 0.00000 0.00004 0.00004 1.91509 A19 2.01668 0.00000 0.00000 0.00000 0.00000 2.01667 A20 2.17348 0.00001 0.00000 0.00004 0.00004 2.17352 A21 2.09292 -0.00001 0.00000 -0.00004 -0.00004 2.09288 A22 2.12538 0.00001 0.00000 0.00003 0.00003 2.12540 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02915 D1 0.00325 0.00000 0.00000 0.00010 0.00010 0.00335 D2 3.13882 0.00001 0.00000 0.00015 0.00015 3.13897 D3 -3.14154 0.00000 0.00000 0.00006 0.00006 -3.14149 D4 -0.00597 0.00000 0.00000 0.00011 0.00011 -0.00587 D5 0.07910 0.00000 0.00000 -0.00020 -0.00020 0.07890 D6 2.14380 0.00000 0.00000 -0.00030 -0.00030 2.14351 D7 -2.04545 0.00000 0.00000 -0.00021 -0.00021 -2.04566 D8 -3.06828 0.00000 0.00000 -0.00015 -0.00015 -3.06843 D9 -1.00358 0.00000 0.00000 -0.00025 -0.00025 -1.00382 D10 1.09035 0.00000 0.00000 -0.00016 -0.00016 1.09020 D11 -2.97799 0.00001 0.00000 0.00029 0.00029 -2.97769 D12 -0.93451 -0.00001 0.00000 0.00017 0.00017 -0.93434 D13 1.18109 0.00000 0.00000 0.00026 0.00026 1.18135 D14 1.16967 0.00001 0.00000 0.00031 0.00031 1.16998 D15 -3.07004 -0.00001 0.00000 0.00019 0.00019 -3.06985 D16 -0.95444 0.00000 0.00000 0.00028 0.00028 -0.95416 D17 -0.87778 0.00001 0.00000 0.00031 0.00031 -0.87746 D18 1.16570 -0.00001 0.00000 0.00019 0.00019 1.16589 D19 -3.00189 0.00000 0.00000 0.00028 0.00028 -3.00160 D20 -1.01624 0.00000 0.00000 0.00017 0.00017 -1.01607 D21 2.10907 0.00000 0.00000 0.00010 0.00010 2.10917 D22 -3.13611 0.00000 0.00000 0.00018 0.00018 -3.13593 D23 -0.01080 0.00000 0.00000 0.00011 0.00011 -0.01069 D24 1.08837 0.00000 0.00000 0.00024 0.00024 1.08861 D25 -2.06950 0.00000 0.00000 0.00016 0.00016 -2.06934 D26 -3.13170 0.00000 0.00000 -0.00005 -0.00005 -3.13175 D27 0.01160 -0.00001 0.00000 -0.00024 -0.00024 0.01136 D28 -0.00705 0.00000 0.00000 -0.00013 -0.00013 -0.00718 D29 3.13624 -0.00001 0.00000 -0.00032 -0.00032 3.13593 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.309861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3765 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8431 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7801 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.671 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0291 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.299 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2854 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0693 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8647 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8783 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1879 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.454 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3229 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6412 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7699 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5369 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.744 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7242 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.547 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5311 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9153 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7753 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9616 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2631 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1861 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8409 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9971 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3423 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.532 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8309 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1956 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.7997 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5009 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4726 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6261 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5436 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6714 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0172 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.9004 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2928 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7896 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9954 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2263 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8408 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6859 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6187 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3592 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5737 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4331 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6646 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4041 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RHF|3-21G|C6H10|YC8512|18-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-4.9972267451,-1.8050434633,-0.6762290697|H,- 5.0863917953,-1.900166753,-1.7417308675|H,-5.524759342,-2.5317878549,- 0.0862921831|C,-4.2778630535,-0.85205021,-0.1217583051|H,-3.7627805971 ,-0.1410291657,-0.7459560923|C,-4.1058166496,-0.6496031447,1.363911206 4|H,-4.5938142593,-1.4477148735,1.9108286063|H,-3.046791288,-0.6783789 95,1.6058611324|C,-4.6802188967,0.7155750118,1.8320615219|H,-4.3909651 039,0.8923186131,2.8620691344|H,-4.2384587189,1.5040401047,1.227839827 6|C,-6.1829332384,0.7618059256,1.7096804212|H,-6.5731295757,0.59214914 6,0.7223844834|C,-7.0072071796,0.9728791159,2.7140113382|H,-8.07191920 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 15:23:56 2016.