Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6188. 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 27-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\F IRC minimum last point.chk Default route: MaxDisk=10GB --------------------------------------- # opt freq rhf/3-21g* geom=connectivity --------------------------------------- 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=5,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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=5,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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 -1.06631 -0.74798 -0.29697 H -1.98233 -1.25962 -0.01483 H -1.0394 -0.69348 -1.38 C 1.08016 -2.02413 -0.53579 H 1.90203 -2.5721 -0.11438 H 1.08616 -1.90105 -1.60415 C -1.10777 0.68734 0.29371 H -2.05038 1.14646 0.00883 H -1.08107 0.63424 1.37681 C 0.96391 2.0804 0.53877 H 1.75494 2.67382 0.1199 H 0.97465 1.95603 1.60693 C 0.03182 1.53442 -0.21522 H 0.05568 1.67826 -1.28293 C 0.1177 -1.52942 0.21553 H 0.14738 -1.67005 1.28355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 estimate D2E/DX2 ! ! R2 R(1,3) 1.0847 estimate D2E/DX2 ! ! R3 R(1,7) 1.5527 estimate D2E/DX2 ! ! R4 R(1,15) 1.5084 estimate D2E/DX2 ! ! R5 R(4,5) 1.0739 estimate D2E/DX2 ! ! R6 R(4,6) 1.0754 estimate D2E/DX2 ! ! R7 R(4,15) 1.3174 estimate D2E/DX2 ! ! R8 R(7,8) 1.0865 estimate D2E/DX2 ! ! R9 R(7,9) 1.0847 estimate D2E/DX2 ! ! R10 R(7,13) 1.5084 estimate D2E/DX2 ! ! R11 R(10,11) 1.0739 estimate D2E/DX2 ! ! R12 R(10,12) 1.0754 estimate D2E/DX2 ! ! R13 R(10,13) 1.3173 estimate D2E/DX2 ! ! R14 R(13,14) 1.0776 estimate D2E/DX2 ! ! R15 R(15,16) 1.0776 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.6883 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3012 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.2442 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.515 estimate D2E/DX2 ! ! A5 A(3,1,15) 110.2307 estimate D2E/DX2 ! ! A6 A(7,1,15) 111.7541 estimate D2E/DX2 ! ! A7 A(5,4,6) 116.3557 estimate D2E/DX2 ! ! A8 A(5,4,15) 121.7975 estimate D2E/DX2 ! ! A9 A(6,4,15) 121.8467 estimate D2E/DX2 ! ! A10 A(1,7,8) 108.3038 estimate D2E/DX2 ! ! A11 A(1,7,9) 109.5086 estimate D2E/DX2 ! ! A12 A(1,7,13) 111.7528 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.6887 estimate D2E/DX2 ! ! A14 A(8,7,13) 109.2497 estimate D2E/DX2 ! ! A15 A(9,7,13) 110.23 estimate D2E/DX2 ! ! A16 A(11,10,12) 116.3561 estimate D2E/DX2 ! ! A17 A(11,10,13) 121.7992 estimate D2E/DX2 ! ! A18 A(12,10,13) 121.8447 estimate D2E/DX2 ! ! A19 A(7,13,10) 125.0435 estimate D2E/DX2 ! ! A20 A(7,13,14) 115.2133 estimate D2E/DX2 ! ! A21 A(10,13,14) 119.7425 estimate D2E/DX2 ! ! A22 A(1,15,4) 125.0463 estimate D2E/DX2 ! ! A23 A(1,15,16) 115.2116 estimate D2E/DX2 ! ! A24 A(4,15,16) 119.7414 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -51.3485 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 65.8275 estimate D2E/DX2 ! ! D3 D(2,1,7,13) -171.7376 estimate D2E/DX2 ! ! D4 D(3,1,7,8) 65.829 estimate D2E/DX2 ! ! D5 D(3,1,7,9) -176.995 estimate D2E/DX2 ! ! D6 D(3,1,7,13) -54.5601 estimate D2E/DX2 ! ! D7 D(15,1,7,8) -171.7299 estimate D2E/DX2 ! ! D8 D(15,1,7,9) -54.5539 estimate D2E/DX2 ! ! D9 D(15,1,7,13) 67.881 estimate D2E/DX2 ! ! D10 D(2,1,15,4) 120.9868 estimate D2E/DX2 ! ! D11 D(2,1,15,16) -59.3085 estimate D2E/DX2 ! ! D12 D(3,1,15,4) 2.8463 estimate D2E/DX2 ! ! D13 D(3,1,15,16) -177.4491 estimate D2E/DX2 ! ! D14 D(7,1,15,4) -119.1846 estimate D2E/DX2 ! ! D15 D(7,1,15,16) 60.52 estimate D2E/DX2 ! ! D16 D(5,4,15,1) 179.8739 estimate D2E/DX2 ! ! D17 D(5,4,15,16) 0.1817 estimate D2E/DX2 ! ! D18 D(6,4,15,1) -0.0968 estimate D2E/DX2 ! ! D19 D(6,4,15,16) -179.789 estimate D2E/DX2 ! ! D20 D(1,7,13,10) -119.0452 estimate D2E/DX2 ! ! D21 D(1,7,13,14) 60.6394 estimate D2E/DX2 ! ! D22 D(8,7,13,10) 121.1202 estimate D2E/DX2 ! ! D23 D(8,7,13,14) -59.1952 estimate D2E/DX2 ! ! D24 D(9,7,13,10) 2.9761 estimate D2E/DX2 ! ! D25 D(9,7,13,14) -177.3393 estimate D2E/DX2 ! ! D26 D(11,10,13,7) 179.8555 estimate D2E/DX2 ! ! D27 D(11,10,13,14) 0.1841 estimate D2E/DX2 ! ! D28 D(12,10,13,7) -0.1173 estimate D2E/DX2 ! ! D29 D(12,10,13,14) -179.7887 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 -1.066305 -0.747976 -0.296972 2 1 0 -1.982326 -1.259616 -0.014830 3 1 0 -1.039405 -0.693482 -1.379997 4 6 0 1.080164 -2.024131 -0.535788 5 1 0 1.902031 -2.572103 -0.114376 6 1 0 1.086164 -1.901052 -1.604154 7 6 0 -1.107773 0.687340 0.293705 8 1 0 -2.050383 1.146455 0.008828 9 1 0 -1.081074 0.634240 1.376806 10 6 0 0.963908 2.080405 0.538769 11 1 0 1.754943 2.673819 0.119899 12 1 0 0.974645 1.956028 1.606925 13 6 0 0.031818 1.534417 -0.215224 14 1 0 0.055684 1.678255 -1.282932 15 6 0 0.117701 -1.529424 0.215534 16 1 0 0.147378 -1.670053 1.283551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086496 0.000000 3 H 1.084729 1.753080 0.000000 4 C 2.508572 3.199176 2.641191 0.000000 5 H 3.488811 4.101312 3.712554 1.073931 0.000000 6 H 2.769735 3.514687 2.454896 1.075449 1.826304 7 C 1.552659 2.156542 2.170857 3.581508 4.455269 8 H 2.156569 2.407150 2.517197 4.488825 5.428115 9 H 2.170777 2.517061 3.060154 3.923761 4.626357 10 C 3.580498 4.488040 3.922929 4.244456 4.790877 11 H 4.454425 5.427453 4.625666 4.791241 5.253210 12 H 3.886121 4.659843 4.471913 4.521506 4.932230 13 C 2.534142 3.450153 2.732718 3.723581 4.513466 14 H 2.849136 3.793765 2.614150 3.913495 4.779128 15 C 1.508374 2.129783 2.140891 1.317405 2.092810 16 H 2.195747 2.527823 3.075164 2.074959 2.417995 6 7 8 9 10 6 H 0.000000 7 C 3.887802 0.000000 8 H 4.661216 1.086488 0.000000 9 H 4.473338 1.084730 1.753080 0.000000 10 C 4.523170 2.508495 3.199852 2.641146 0.000000 11 H 4.934478 3.488761 4.101912 3.712505 1.073931 12 H 5.020013 2.769581 3.515696 2.454803 1.075427 13 C 3.852690 1.508382 2.129853 2.140889 1.317346 14 H 3.738517 2.195752 2.527246 3.075125 2.074895 15 C 2.094586 2.534155 3.450166 2.732591 3.721749 16 H 3.045245 2.848245 3.793124 2.612959 3.909905 11 12 13 14 15 11 H 0.000000 12 H 1.826290 0.000000 13 C 2.092774 2.094494 0.000000 14 H 2.417967 3.045147 1.077617 0.000000 15 C 4.511869 3.849506 3.095166 3.540968 0.000000 16 H 4.775728 3.733283 3.539535 4.219764 1.077644 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 0.755342 1.084964 0.177532 2 1 0 1.189829 2.014539 -0.179660 3 1 0 0.874062 1.058437 1.255418 4 6 0 2.113008 -1.024282 0.205093 5 1 0 2.610086 -1.831124 -0.300127 6 1 0 2.161126 -1.031876 1.279438 7 6 0 -0.756072 1.084948 -0.177962 8 1 0 -1.190497 2.014748 0.178691 9 1 0 -0.874675 1.057858 -1.255849 10 6 0 -2.111619 -1.025580 -0.204704 11 1 0 -2.608641 -1.832282 0.300795 12 1 0 -2.157953 -1.034680 -1.279093 13 6 0 -1.479373 -0.077160 0.455724 14 1 0 -1.451345 -0.103198 1.532662 15 6 0 1.478576 -0.077455 -0.455641 16 1 0 1.448836 -0.105030 -1.532523 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5427325 2.2636970 1.8176766 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 219.0695058995 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= 9.04D-03 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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) = -231.691561840 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0019 ********************************************************************** 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 -- -11.16989 -11.16965 -11.16862 -11.16844 -11.15456 Alpha occ. eigenvalues -- -11.15455 -1.09850 -1.04704 -0.97639 -0.86512 Alpha occ. eigenvalues -- -0.75715 -0.75506 -0.64796 -0.63577 -0.60056 Alpha occ. eigenvalues -- -0.59466 -0.55588 -0.51964 -0.50209 -0.47279 Alpha occ. eigenvalues -- -0.46667 -0.36006 -0.35643 Alpha virt. eigenvalues -- 0.19190 0.19342 0.28419 0.28982 0.30581 Alpha virt. eigenvalues -- 0.32744 0.33117 0.35811 0.36373 0.37603 Alpha virt. eigenvalues -- 0.38443 0.38564 0.43641 0.50352 0.52713 Alpha virt. eigenvalues -- 0.59412 0.61848 0.84996 0.89793 0.93269 Alpha virt. eigenvalues -- 0.94319 0.95085 1.01880 1.02645 1.05430 Alpha virt. eigenvalues -- 1.08831 1.09086 1.11794 1.12190 1.14679 Alpha virt. eigenvalues -- 1.19767 1.22771 1.28143 1.30616 1.34574 Alpha virt. eigenvalues -- 1.34961 1.37065 1.40039 1.40299 1.44209 Alpha virt. eigenvalues -- 1.46255 1.48967 1.62515 1.63011 1.66973 Alpha virt. eigenvalues -- 1.71622 1.77795 1.97563 2.17865 2.27810 Alpha virt. eigenvalues -- 2.48329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460712 0.387571 0.391239 -0.078318 0.002605 -0.001976 2 H 0.387571 0.504818 -0.023077 0.000888 -0.000062 0.000067 3 H 0.391239 -0.023077 0.499431 0.001876 0.000053 0.002327 4 C -0.078318 0.000888 0.001876 5.185919 0.396097 0.399688 5 H 0.002605 -0.000062 0.000053 0.396097 0.467791 -0.021764 6 H -0.001976 0.000067 0.002327 0.399688 -0.021764 0.471439 7 C 0.246048 -0.045162 -0.041202 0.000772 -0.000070 -0.000007 8 H -0.045157 -0.001594 -0.000942 -0.000048 0.000001 0.000000 9 H -0.041222 -0.000943 0.002880 0.000119 0.000000 0.000006 10 C 0.000765 -0.000048 0.000119 -0.000012 0.000008 0.000002 11 H -0.000070 0.000001 0.000000 0.000008 0.000000 0.000000 12 H -0.000007 0.000000 0.000006 0.000002 0.000000 0.000000 13 C -0.091720 0.003942 -0.001516 0.000802 0.000007 0.000058 14 H -0.000217 -0.000032 0.001946 0.000023 0.000000 0.000031 15 C 0.268565 -0.048671 -0.049508 0.548319 -0.051077 -0.054639 16 H -0.041432 -0.000413 0.002246 -0.040222 -0.002147 0.002312 7 8 9 10 11 12 1 C 0.246048 -0.045157 -0.041222 0.000765 -0.000070 -0.000007 2 H -0.045162 -0.001594 -0.000943 -0.000048 0.000001 0.000000 3 H -0.041202 -0.000942 0.002880 0.000119 0.000000 0.000006 4 C 0.000772 -0.000048 0.000119 -0.000012 0.000008 0.000002 5 H -0.000070 0.000001 0.000000 0.000008 0.000000 0.000000 6 H -0.000007 0.000000 0.000006 0.000002 0.000000 0.000000 7 C 5.460641 0.387593 0.391245 -0.078350 0.002605 -0.001978 8 H 0.387593 0.504789 -0.023079 0.000898 -0.000062 0.000067 9 H 0.391245 -0.023079 0.499456 0.001875 0.000053 0.002328 10 C -0.078350 0.000898 0.001875 5.185931 0.396100 0.399697 11 H 0.002605 -0.000062 0.000053 0.396100 0.467781 -0.021762 12 H -0.001978 0.000067 0.002328 0.399697 -0.021762 0.471441 13 C 0.268606 -0.048645 -0.049511 0.548270 -0.051076 -0.054650 14 H -0.041419 -0.000421 0.002246 -0.040229 -0.002147 0.002313 15 C -0.091690 0.003941 -0.001519 0.000811 0.000007 0.000059 16 H -0.000223 -0.000032 0.001952 0.000024 0.000000 0.000031 13 14 15 16 1 C -0.091720 -0.000217 0.268565 -0.041432 2 H 0.003942 -0.000032 -0.048671 -0.000413 3 H -0.001516 0.001946 -0.049508 0.002246 4 C 0.000802 0.000023 0.548319 -0.040222 5 H 0.000007 0.000000 -0.051077 -0.002147 6 H 0.000058 0.000031 -0.054639 0.002312 7 C 0.268606 -0.041419 -0.091690 -0.000223 8 H -0.048645 -0.000421 0.003941 -0.000032 9 H -0.049511 0.002246 -0.001519 0.001952 10 C 0.548270 -0.040229 0.000811 0.000024 11 H -0.051076 -0.002147 0.000007 0.000000 12 H -0.054650 0.002313 0.000059 0.000031 13 C 5.267626 0.398174 0.001236 0.000145 14 H 0.398174 0.462396 0.000145 0.000012 15 C 0.001236 0.000145 5.267552 0.398165 16 H 0.000145 0.000012 0.398165 0.462420 Mulliken charges: 1 1 C -0.457387 2 H 0.222716 3 H 0.214122 4 C -0.415913 5 H 0.208558 6 H 0.202457 7 C -0.457411 8 H 0.222692 9 H 0.214115 10 C -0.415863 11 H 0.208563 12 H 0.202455 13 C -0.191749 14 H 0.217180 15 C -0.191695 16 H 0.217161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020549 4 C -0.004898 7 C -0.020604 10 C -0.004845 13 C 0.025430 15 C 0.025466 Electronic spatial extent (au): = 725.5510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3718 Z= 0.0000 Tot= 0.3718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9886 YY= -38.2324 ZZ= -36.2473 XY= -0.0011 XZ= 0.0661 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1658 YY= 0.5904 ZZ= 2.5754 XY= -0.0011 XZ= 0.0661 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0156 YYY= 0.9824 ZZZ= 0.0015 XYY= -0.0060 XXY= -7.8322 XXZ= 0.0203 XZZ= -0.0015 YZZ= -0.9331 YYZ= -0.0043 XYZ= -0.1511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -691.7887 YYYY= -258.4511 ZZZZ= -93.4354 XXXY= -0.0380 XXXZ= 1.6832 YYYX= 0.0121 YYYZ= 0.0051 ZZZX= 1.7695 ZZZY= 0.0124 XXYY= -133.9038 XXZZ= -117.0890 YYZZ= -61.1945 XXYZ= -0.0014 YYXZ= -3.0838 ZZXY= 0.0004 N-N= 2.190695058995D+02 E-N=-9.763876639471D+02 KE= 2.312605005900D+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 0.000373955 0.000032438 0.001005347 2 1 -0.000144429 -0.000298074 -0.000328149 3 1 -0.000017468 -0.000187608 0.000046160 4 6 -0.001734747 0.000405345 0.001062024 5 1 -0.000282453 0.000334714 -0.000246884 6 1 0.000008406 -0.000032929 0.000751445 7 6 0.000381509 -0.000009069 -0.001004696 8 1 -0.000159863 0.000291290 0.000327990 9 1 -0.000028144 0.000189298 -0.000045206 10 6 -0.001660788 -0.000456220 -0.001034664 11 1 -0.000264246 -0.000350068 0.000246507 12 1 0.000012831 0.000035289 -0.000733492 13 6 0.001524226 0.000908877 0.001488095 14 1 0.000182080 -0.000075964 0.000554036 15 6 0.001629750 -0.000871717 -0.001515274 16 1 0.000179382 0.000084397 -0.000573239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734747 RMS 0.000715272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002626546 RMS 0.000523317 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00655 0.00655 0.01716 0.01716 Eigenvalues --- 0.03181 0.03181 0.03182 0.03182 0.04160 Eigenvalues --- 0.04160 0.05438 0.05438 0.09167 0.09167 Eigenvalues --- 0.12723 0.12723 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21966 0.21966 Eigenvalues --- 0.22000 0.22000 0.27426 0.31514 0.31514 Eigenvalues --- 0.35221 0.35222 0.35429 0.35429 0.36280 Eigenvalues --- 0.36284 0.36550 0.36553 0.36738 0.36738 Eigenvalues --- 0.62582 0.62597 RFO step: Lambda=-9.44589613D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02900541 RMS(Int)= 0.00033546 Iteration 2 RMS(Cart)= 0.00049000 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05318 0.00018 0.00000 0.00050 0.00050 2.05368 R2 2.04984 -0.00006 0.00000 -0.00016 -0.00016 2.04968 R3 2.93410 0.00042 0.00000 0.00152 0.00152 2.93562 R4 2.85041 -0.00029 0.00000 -0.00093 -0.00093 2.84949 R5 2.02943 -0.00048 0.00000 -0.00132 -0.00132 2.02812 R6 2.03230 -0.00075 0.00000 -0.00205 -0.00205 2.03025 R7 2.48953 -0.00263 0.00000 -0.00420 -0.00420 2.48534 R8 2.05316 0.00018 0.00000 0.00050 0.00050 2.05366 R9 2.04984 -0.00006 0.00000 -0.00016 -0.00016 2.04969 R10 2.85043 -0.00030 0.00000 -0.00094 -0.00094 2.84949 R11 2.02944 -0.00048 0.00000 -0.00132 -0.00132 2.02812 R12 2.03226 -0.00073 0.00000 -0.00200 -0.00200 2.03026 R13 2.48942 -0.00254 0.00000 -0.00406 -0.00406 2.48536 R14 2.03640 -0.00056 0.00000 -0.00153 -0.00153 2.03487 R15 2.03645 -0.00057 0.00000 -0.00158 -0.00158 2.03487 A1 1.87951 -0.00007 0.00000 -0.00315 -0.00315 1.87637 A2 1.89021 -0.00005 0.00000 0.00195 0.00194 1.89216 A3 1.90667 -0.00017 0.00000 0.00075 0.00073 1.90740 A4 1.91140 -0.00005 0.00000 -0.00011 -0.00010 1.91130 A5 1.92389 -0.00046 0.00000 -0.00389 -0.00389 1.92000 A6 1.95048 0.00076 0.00000 0.00427 0.00427 1.95474 A7 2.03079 -0.00004 0.00000 -0.00025 -0.00025 2.03054 A8 2.12577 0.00011 0.00000 0.00070 0.00070 2.12647 A9 2.12663 -0.00007 0.00000 -0.00046 -0.00046 2.12617 A10 1.89026 -0.00005 0.00000 0.00190 0.00189 1.89215 A11 1.91128 -0.00004 0.00000 0.00000 0.00000 1.91129 A12 1.95045 0.00075 0.00000 0.00424 0.00423 1.95469 A13 1.87952 -0.00007 0.00000 -0.00315 -0.00315 1.87637 A14 1.90677 -0.00017 0.00000 0.00069 0.00068 1.90744 A15 1.92388 -0.00045 0.00000 -0.00385 -0.00385 1.92003 A16 2.03080 -0.00004 0.00000 -0.00027 -0.00027 2.03052 A17 2.12580 0.00011 0.00000 0.00069 0.00068 2.12648 A18 2.12659 -0.00007 0.00000 -0.00042 -0.00042 2.12617 A19 2.18242 -0.00003 0.00000 -0.00014 -0.00014 2.18228 A20 2.01085 0.00018 0.00000 0.00109 0.00109 2.01194 A21 2.08990 -0.00015 0.00000 -0.00094 -0.00094 2.08896 A22 2.18247 -0.00004 0.00000 -0.00017 -0.00017 2.18230 A23 2.01082 0.00018 0.00000 0.00112 0.00112 2.01194 A24 2.08988 -0.00015 0.00000 -0.00094 -0.00094 2.08894 D1 -0.89620 0.00017 0.00000 -0.02519 -0.02518 -0.92138 D2 1.14891 0.00004 0.00000 -0.02788 -0.02788 1.12103 D3 -2.99739 -0.00006 0.00000 -0.02991 -0.02991 -3.02730 D4 1.14893 0.00004 0.00000 -0.02791 -0.02790 1.12103 D5 -3.08915 -0.00009 0.00000 -0.03059 -0.03060 -3.11974 D6 -0.95225 -0.00019 0.00000 -0.03263 -0.03263 -0.98489 D7 -2.99725 -0.00006 0.00000 -0.03004 -0.03004 -3.02729 D8 -0.95214 -0.00019 0.00000 -0.03272 -0.03273 -0.98487 D9 1.18475 -0.00029 0.00000 -0.03476 -0.03476 1.14998 D10 2.11162 -0.00039 0.00000 -0.02178 -0.02179 2.08983 D11 -1.03513 -0.00035 0.00000 -0.01989 -0.01989 -1.05502 D12 0.04968 0.00007 0.00000 -0.01610 -0.01610 0.03358 D13 -3.09707 0.00010 0.00000 -0.01420 -0.01421 -3.11128 D14 -2.08016 -0.00007 0.00000 -0.01616 -0.01616 -2.09632 D15 1.05627 -0.00004 0.00000 -0.01427 -0.01426 1.04201 D16 3.13939 -0.00008 0.00000 -0.00210 -0.00210 3.13729 D17 0.00317 -0.00012 0.00000 -0.00408 -0.00408 -0.00091 D18 -0.00169 0.00006 0.00000 0.00240 0.00240 0.00071 D19 -3.13791 0.00003 0.00000 0.00042 0.00042 -3.13749 D20 -2.07773 -0.00008 0.00000 -0.01706 -0.01706 -2.09479 D21 1.05836 -0.00005 0.00000 -0.01493 -0.01493 1.04343 D22 2.11395 -0.00039 0.00000 -0.02257 -0.02257 2.09138 D23 -1.03315 -0.00035 0.00000 -0.02044 -0.02044 -1.05359 D24 0.05194 0.00006 0.00000 -0.01686 -0.01687 0.03508 D25 -3.09515 0.00010 0.00000 -0.01473 -0.01474 -3.10989 D26 3.13907 -0.00008 0.00000 -0.00196 -0.00196 3.13711 D27 0.00321 -0.00012 0.00000 -0.00419 -0.00419 -0.00098 D28 -0.00205 0.00006 0.00000 0.00253 0.00253 0.00048 D29 -3.13790 0.00003 0.00000 0.00031 0.00031 -3.13760 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.077963 0.001800 NO RMS Displacement 0.028985 0.001200 NO Predicted change in Energy=-4.782341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064787 -0.751668 -0.288917 2 1 0 -1.974736 -1.265982 0.008616 3 1 0 -1.053192 -0.709659 -1.372686 4 6 0 1.070206 -2.037156 -0.553115 5 1 0 1.902274 -2.575930 -0.141755 6 1 0 1.049692 -1.935695 -1.622479 7 6 0 -1.106270 0.690990 0.285771 8 1 0 -2.042833 1.153287 -0.014495 9 1 0 -1.095534 0.649603 1.369576 10 6 0 0.953193 2.093141 0.556037 11 1 0 1.754910 2.677819 0.147096 12 1 0 0.935987 1.989551 1.625259 13 6 0 0.044621 1.529687 -0.209964 14 1 0 0.096940 1.652968 -1.278411 15 6 0 0.129980 -1.524371 0.210257 16 1 0 0.186718 -1.643463 1.278953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086762 0.000000 3 H 1.084645 1.751209 0.000000 4 C 2.506088 3.190913 2.634913 0.000000 5 H 3.486121 4.095093 3.705798 1.073234 0.000000 6 H 2.766104 3.500879 2.446974 1.074363 1.824648 7 C 1.553463 2.158885 2.171431 3.589367 4.461713 8 H 2.158874 2.420337 2.508912 4.489995 5.430205 9 H 2.171429 2.508919 3.060945 3.950423 4.655645 10 C 3.588750 4.489559 3.949841 4.278232 4.815381 11 H 4.461185 5.429825 4.655124 4.815610 5.263746 12 H 3.896337 4.656644 4.497804 4.580142 4.989956 13 C 2.538031 3.455625 2.751688 3.727191 4.506842 14 H 2.847979 3.803754 2.629391 3.884626 4.736538 15 C 1.507883 2.130083 2.137606 1.315184 2.090625 16 H 2.195399 2.535376 3.072549 2.071718 2.414755 6 7 8 9 10 6 H 0.000000 7 C 3.897315 0.000000 8 H 4.657375 1.086752 0.000000 9 H 4.498683 1.084648 1.751207 0.000000 10 C 4.581131 2.506084 3.191395 2.634944 0.000000 11 H 4.991316 3.486125 4.095505 3.705826 1.073234 12 H 5.095909 2.766099 3.501642 2.447020 1.074366 13 C 3.874822 1.507884 2.130105 2.137626 1.315196 14 H 3.728890 2.195400 2.534915 3.072551 2.071744 15 C 2.091405 2.538078 3.455646 2.751739 3.726076 16 H 3.041123 2.847437 3.803382 2.628789 3.882306 11 12 13 14 15 11 H 0.000000 12 H 1.824641 0.000000 13 C 2.090642 2.091423 0.000000 14 H 2.414799 3.041150 1.076808 0.000000 15 C 4.505861 3.872923 3.084015 3.508947 0.000000 16 H 4.734322 3.725604 3.507983 4.173084 1.076807 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 0.759153 1.084243 0.163151 2 1 0 1.191168 2.007787 -0.212987 3 1 0 0.898336 1.073241 1.238772 4 6 0 2.129860 -1.013381 0.203337 5 1 0 2.615755 -1.830663 -0.294445 6 1 0 2.207149 -0.993979 1.274740 7 6 0 -0.759586 1.084265 -0.163471 8 1 0 -1.191501 2.007967 0.212366 9 1 0 -0.898764 1.072927 -1.239093 10 6 0 -2.129023 -1.014194 -0.203083 11 1 0 -2.614889 -1.831344 0.294945 12 1 0 -2.205245 -0.995830 -1.274585 13 6 0 -1.471633 -0.088911 0.461319 14 1 0 -1.413967 -0.142928 1.535224 15 6 0 1.471161 -0.089170 -0.461237 16 1 0 1.412373 -0.144284 -1.535025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5889896 2.2475038 1.8109871 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 219.0634105880 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= 8.89D-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\F IRC minimum last point.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000047 -0.002848 0.000052 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722957. 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) = -231.691616849 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 0.000031773 0.000488444 0.000069500 2 1 -0.000060465 0.000071856 -0.000018760 3 1 -0.000034730 0.000120087 -0.000167379 4 6 0.000181883 -0.000136099 -0.000231587 5 1 -0.000007365 -0.000126427 -0.000043949 6 1 0.000076975 -0.000042766 -0.000148572 7 6 0.000064098 -0.000487761 -0.000070571 8 1 -0.000058864 -0.000071291 0.000019885 9 1 -0.000025548 -0.000123510 0.000165132 10 6 0.000161792 0.000146492 0.000224308 11 1 -0.000015869 0.000126493 0.000042526 12 1 0.000073909 0.000043332 0.000145714 13 6 -0.000291846 -0.000273986 -0.000457399 14 1 0.000116720 -0.000138190 -0.000094552 15 6 -0.000315260 0.000264262 0.000469521 16 1 0.000102797 0.000139063 0.000096185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488444 RMS 0.000190061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000732782 RMS 0.000155692 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.50D-05 DEPred=-4.78D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3158D-01 Trust test= 1.15D+00 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 0 Eigenvalues --- 0.00201 0.00452 0.00655 0.01707 0.01715 Eigenvalues --- 0.03179 0.03182 0.03182 0.03267 0.04130 Eigenvalues --- 0.04303 0.05422 0.05429 0.09215 0.09605 Eigenvalues --- 0.12699 0.12753 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.21702 0.21964 Eigenvalues --- 0.22000 0.22245 0.28302 0.31514 0.31591 Eigenvalues --- 0.35210 0.35221 0.35423 0.35429 0.36282 Eigenvalues --- 0.36354 0.36551 0.36691 0.36738 0.37862 Eigenvalues --- 0.62590 0.74321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.69195928D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19396 -0.19396 Iteration 1 RMS(Cart)= 0.02913857 RMS(Int)= 0.00031303 Iteration 2 RMS(Cart)= 0.00044512 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 0.00001 0.00010 0.00014 0.00024 2.05392 R2 2.04968 0.00017 -0.00003 0.00054 0.00051 2.05020 R3 2.93562 -0.00073 0.00029 -0.00287 -0.00258 2.93304 R4 2.84949 0.00003 -0.00018 -0.00009 -0.00027 2.84922 R5 2.02812 0.00004 -0.00026 -0.00014 -0.00040 2.02772 R6 2.03025 0.00014 -0.00040 0.00003 -0.00036 2.02989 R7 2.48534 0.00054 -0.00081 0.00016 -0.00066 2.48468 R8 2.05366 0.00001 0.00010 0.00016 0.00025 2.05391 R9 2.04969 0.00017 -0.00003 0.00054 0.00051 2.05020 R10 2.84949 0.00003 -0.00018 -0.00010 -0.00028 2.84921 R11 2.02812 0.00004 -0.00026 -0.00014 -0.00040 2.02772 R12 2.03026 0.00014 -0.00039 0.00004 -0.00035 2.02991 R13 2.48536 0.00053 -0.00079 0.00015 -0.00063 2.48473 R14 2.03487 0.00008 -0.00030 -0.00005 -0.00034 2.03453 R15 2.03487 0.00009 -0.00031 -0.00005 -0.00036 2.03451 A1 1.87637 0.00001 -0.00061 -0.00072 -0.00133 1.87504 A2 1.89216 -0.00016 0.00038 -0.00186 -0.00149 1.89067 A3 1.90740 0.00007 0.00014 0.00047 0.00061 1.90802 A4 1.91130 0.00001 -0.00002 0.00040 0.00038 1.91167 A5 1.92000 0.00005 -0.00075 0.00058 -0.00017 1.91983 A6 1.95474 0.00002 0.00083 0.00102 0.00185 1.95659 A7 2.03054 -0.00010 -0.00005 -0.00082 -0.00087 2.02967 A8 2.12647 0.00001 0.00014 0.00023 0.00036 2.12683 A9 2.12617 0.00009 -0.00009 0.00061 0.00052 2.12668 A10 1.89215 -0.00016 0.00037 -0.00187 -0.00151 1.89064 A11 1.91129 0.00001 0.00000 0.00042 0.00043 1.91172 A12 1.95469 0.00002 0.00082 0.00104 0.00186 1.95654 A13 1.87637 0.00001 -0.00061 -0.00072 -0.00133 1.87504 A14 1.90744 0.00007 0.00013 0.00045 0.00058 1.90802 A15 1.92003 0.00004 -0.00075 0.00057 -0.00017 1.91985 A16 2.03052 -0.00010 -0.00005 -0.00081 -0.00086 2.02966 A17 2.12648 0.00001 0.00013 0.00022 0.00035 2.12683 A18 2.12617 0.00009 -0.00008 0.00060 0.00052 2.12669 A19 2.18228 -0.00014 -0.00003 -0.00080 -0.00083 2.18145 A20 2.01194 0.00008 0.00021 0.00068 0.00089 2.01283 A21 2.08896 0.00006 -0.00018 0.00013 -0.00006 2.08891 A22 2.18230 -0.00015 -0.00003 -0.00082 -0.00086 2.18145 A23 2.01194 0.00008 0.00022 0.00068 0.00089 2.01283 A24 2.08894 0.00007 -0.00018 0.00015 -0.00003 2.08891 D1 -0.92138 0.00004 -0.00488 -0.00907 -0.01395 -0.93534 D2 1.12103 -0.00003 -0.00541 -0.01075 -0.01616 1.10487 D3 -3.02730 0.00004 -0.00580 -0.00903 -0.01483 -3.04213 D4 1.12103 -0.00003 -0.00541 -0.01077 -0.01618 1.10485 D5 -3.11974 -0.00011 -0.00593 -0.01245 -0.01839 -3.13813 D6 -0.98489 -0.00003 -0.00633 -0.01073 -0.01705 -1.00194 D7 -3.02729 0.00004 -0.00583 -0.00905 -0.01488 -3.04217 D8 -0.98487 -0.00003 -0.00635 -0.01074 -0.01709 -1.00196 D9 1.14998 0.00005 -0.00674 -0.00901 -0.01576 1.13423 D10 2.08983 -0.00005 -0.00423 -0.02439 -0.02862 2.06122 D11 -1.05502 -0.00002 -0.00386 -0.02147 -0.02533 -1.08035 D12 0.03358 -0.00014 -0.00312 -0.02414 -0.02726 0.00631 D13 -3.11128 -0.00010 -0.00276 -0.02122 -0.02397 -3.13525 D14 -2.09632 -0.00019 -0.00313 -0.02576 -0.02889 -2.12521 D15 1.04201 -0.00015 -0.00277 -0.02284 -0.02560 1.01641 D16 3.13729 0.00012 -0.00041 0.00458 0.00418 3.14147 D17 -0.00091 0.00008 -0.00079 0.00154 0.00075 -0.00015 D18 0.00071 0.00001 0.00047 0.00159 0.00205 0.00276 D19 -3.13749 -0.00002 0.00008 -0.00145 -0.00137 -3.13886 D20 -2.09479 -0.00019 -0.00331 -0.02650 -0.02981 -2.12461 D21 1.04343 -0.00016 -0.00290 -0.02356 -0.02645 1.01697 D22 2.09138 -0.00006 -0.00438 -0.02512 -0.02950 2.06188 D23 -1.05359 -0.00002 -0.00396 -0.02217 -0.02614 -1.07973 D24 0.03508 -0.00014 -0.00327 -0.02485 -0.02812 0.00695 D25 -3.10989 -0.00010 -0.00286 -0.02190 -0.02476 -3.13465 D26 3.13711 0.00012 -0.00038 0.00464 0.00426 3.14136 D27 -0.00098 0.00008 -0.00081 0.00157 0.00076 -0.00022 D28 0.00048 0.00002 0.00049 0.00170 0.00219 0.00267 D29 -3.13760 -0.00002 0.00006 -0.00137 -0.00131 -3.13891 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.089539 0.001800 NO RMS Displacement 0.029049 0.001200 NO Predicted change in Energy=-2.068987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058720 -0.751571 -0.286959 2 1 0 -1.966061 -1.266106 0.018517 3 1 0 -1.056485 -0.712670 -1.371177 4 6 0 1.058640 -2.060413 -0.568478 5 1 0 1.893883 -2.599335 -0.164362 6 1 0 1.015244 -1.983077 -1.638982 7 6 0 -1.100016 0.691128 0.283942 8 1 0 -2.033893 1.153988 -0.024204 9 1 0 -1.098714 0.652372 1.368166 10 6 0 0.940257 2.116030 0.571299 11 1 0 1.745160 2.700883 0.169482 12 1 0 0.898541 2.035914 1.641674 13 6 0 0.055936 1.527430 -0.203545 14 1 0 0.132351 1.628938 -1.272649 15 6 0 0.140899 -1.521836 0.203845 16 1 0 0.220149 -1.618551 1.273177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086890 0.000000 3 H 1.084917 1.750677 0.000000 4 C 2.505101 3.181871 2.633341 0.000000 5 H 3.485273 4.087801 3.704129 1.073023 0.000000 6 H 2.765122 3.485618 2.444936 1.074171 1.823810 7 C 1.552100 2.156675 2.170705 3.599638 4.471192 8 H 2.156654 2.421421 2.500814 4.493591 5.434565 9 H 2.170736 2.500879 3.060902 3.970386 4.677379 10 C 3.599396 4.493450 3.970105 4.330794 4.866751 11 H 4.470964 5.434422 4.677092 4.866809 5.312803 12 H 3.914150 4.663037 4.522622 4.657285 5.073264 13 C 2.538358 3.455666 2.760234 3.743155 4.517718 14 H 2.838495 3.801542 2.627959 3.868485 4.712705 15 C 1.507740 2.130498 2.137561 1.314837 2.090343 16 H 2.195720 2.545172 3.072950 2.071232 2.414506 6 7 8 9 10 6 H 0.000000 7 C 3.914503 0.000000 8 H 4.663252 1.086885 0.000000 9 H 4.522980 1.084917 1.750678 0.000000 10 C 4.657644 2.505121 3.182093 2.633380 0.000000 11 H 5.073736 3.485289 4.087987 3.704167 1.073023 12 H 5.189279 2.765161 3.485988 2.444999 1.074180 13 C 3.912085 1.507737 2.130495 2.137573 1.314860 14 H 3.736355 2.195721 2.544957 3.072963 2.071260 15 C 2.091228 2.538404 3.455684 2.760337 3.742735 16 H 3.040679 2.838316 3.801430 2.627834 3.867594 11 12 13 14 15 11 H 0.000000 12 H 1.823814 0.000000 13 C 2.090363 2.091262 0.000000 14 H 2.414531 3.040717 1.076627 0.000000 15 C 4.517320 3.911388 3.077533 3.479580 0.000000 16 H 4.711826 3.735120 3.479205 4.127362 1.076618 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 0.760158 1.079171 0.155775 2 1 0 1.188391 2.000113 -0.231281 3 1 0 0.910135 1.077454 1.230274 4 6 0 2.156427 -1.000283 0.198648 5 1 0 2.640057 -1.820703 -0.295711 6 1 0 2.264917 -0.957483 1.266468 7 6 0 -0.760323 1.079199 -0.155918 8 1 0 -1.188480 2.000202 0.231062 9 1 0 -0.910345 1.077376 -1.230411 10 6 0 -2.156115 -1.000604 -0.198545 11 1 0 -2.639699 -1.820974 0.295942 12 1 0 -2.264215 -0.958247 -1.266431 13 6 0 -1.466796 -0.098998 0.465385 14 1 0 -1.379009 -0.176641 1.535615 15 6 0 1.466622 -0.099131 -0.465349 16 1 0 1.378411 -0.177226 -1.535501 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6630926 2.2178484 1.7982390 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 218.9271317677 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= 8.82D-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\F IRC minimum last point.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000061 -0.002689 0.000046 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691647580 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000240506 0.000308755 -0.000187720 2 1 0.000033986 -0.000060489 0.000025762 3 1 0.000064080 0.000111433 -0.000019503 4 6 0.000519228 -0.000415860 -0.000472914 5 1 0.000140946 -0.000135365 0.000087373 6 1 0.000035541 0.000051384 -0.000312658 7 6 -0.000221647 -0.000322275 0.000184199 8 1 0.000028365 0.000064817 -0.000023622 9 1 0.000072146 -0.000110877 0.000018960 10 6 0.000474357 0.000430719 0.000462274 11 1 0.000131910 0.000144494 -0.000087583 12 1 0.000036608 -0.000050906 0.000305437 13 6 -0.000585505 -0.000366263 -0.000598870 14 1 0.000075658 -0.000167909 -0.000203239 15 6 -0.000628417 0.000349747 0.000611798 16 1 0.000063249 0.000168596 0.000210307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628417 RMS 0.000284357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001100459 RMS 0.000212692 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.07D-05 DEPred=-2.07D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.5765D-01 3.1780D-01 Trust test= 1.49D+00 RLast= 1.06D-01 DXMaxT set to 3.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00127 0.00319 0.00655 0.01714 0.01757 Eigenvalues --- 0.03181 0.03182 0.03182 0.03291 0.04116 Eigenvalues --- 0.04308 0.05421 0.05651 0.09232 0.09653 Eigenvalues --- 0.12766 0.12919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16114 0.21963 0.22000 Eigenvalues --- 0.22094 0.22646 0.28203 0.31514 0.31674 Eigenvalues --- 0.35204 0.35221 0.35429 0.35585 0.36282 Eigenvalues --- 0.36354 0.36551 0.36703 0.36738 0.38637 Eigenvalues --- 0.62590 0.88522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.59986947D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97377 -1.06662 0.09285 Iteration 1 RMS(Cart)= 0.03623421 RMS(Int)= 0.00053487 Iteration 2 RMS(Cart)= 0.00072396 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 0.00001 0.00019 0.00018 0.00037 2.05429 R2 2.05020 0.00002 0.00052 -0.00029 0.00023 2.05043 R3 2.93304 -0.00033 -0.00265 0.00021 -0.00244 2.93060 R4 2.84922 0.00013 -0.00018 0.00043 0.00026 2.84947 R5 2.02772 0.00021 -0.00027 0.00056 0.00030 2.02802 R6 2.02989 0.00031 -0.00016 0.00065 0.00049 2.03038 R7 2.48468 0.00110 -0.00025 0.00128 0.00103 2.48572 R8 2.05391 0.00001 0.00020 0.00019 0.00039 2.05430 R9 2.05020 0.00002 0.00051 -0.00028 0.00023 2.05042 R10 2.84921 0.00014 -0.00018 0.00044 0.00026 2.84947 R11 2.02772 0.00021 -0.00027 0.00056 0.00030 2.02801 R12 2.02991 0.00031 -0.00016 0.00064 0.00048 2.03038 R13 2.48473 0.00107 -0.00024 0.00125 0.00101 2.48573 R14 2.03453 0.00019 -0.00019 0.00032 0.00013 2.03466 R15 2.03451 0.00020 -0.00020 0.00033 0.00013 2.03465 A1 1.87504 0.00002 -0.00100 0.00065 -0.00035 1.87469 A2 1.89067 0.00006 -0.00163 0.00224 0.00061 1.89127 A3 1.90802 0.00001 0.00053 -0.00072 -0.00019 1.90783 A4 1.91167 0.00002 0.00038 -0.00012 0.00025 1.91193 A5 1.91983 0.00009 0.00019 -0.00115 -0.00096 1.91888 A6 1.95659 -0.00020 0.00140 -0.00079 0.00061 1.95721 A7 2.02967 -0.00001 -0.00083 0.00027 -0.00055 2.02911 A8 2.12683 -0.00003 0.00029 -0.00019 0.00010 2.12693 A9 2.12668 0.00004 0.00055 -0.00010 0.00045 2.12713 A10 1.89064 0.00006 -0.00165 0.00226 0.00062 1.89126 A11 1.91172 0.00002 0.00041 -0.00016 0.00025 1.91196 A12 1.95654 -0.00019 0.00141 -0.00076 0.00065 1.95720 A13 1.87504 0.00002 -0.00100 0.00065 -0.00036 1.87469 A14 1.90802 0.00001 0.00050 -0.00071 -0.00020 1.90782 A15 1.91985 0.00009 0.00019 -0.00116 -0.00098 1.91888 A16 2.02966 -0.00001 -0.00082 0.00028 -0.00054 2.02912 A17 2.12683 -0.00003 0.00028 -0.00018 0.00009 2.12692 A18 2.12669 0.00004 0.00055 -0.00010 0.00044 2.12713 A19 2.18145 -0.00001 -0.00079 0.00032 -0.00047 2.18098 A20 2.01283 -0.00005 0.00077 -0.00055 0.00022 2.01305 A21 2.08891 0.00006 0.00003 0.00022 0.00026 2.08916 A22 2.18145 -0.00001 -0.00082 0.00033 -0.00049 2.18096 A23 2.01283 -0.00005 0.00077 -0.00055 0.00022 2.01305 A24 2.08891 0.00006 0.00006 0.00022 0.00027 2.08918 D1 -0.93534 -0.00009 -0.01125 -0.00965 -0.02090 -0.95624 D2 1.10487 -0.00002 -0.01315 -0.00769 -0.02084 1.08403 D3 -3.04213 -0.00003 -0.01166 -0.00981 -0.02147 -3.06359 D4 1.10485 -0.00002 -0.01316 -0.00767 -0.02084 1.08401 D5 -3.13813 0.00005 -0.01507 -0.00571 -0.02078 3.12428 D6 -1.00194 0.00004 -0.01358 -0.00783 -0.02140 -1.02334 D7 -3.04217 -0.00002 -0.01170 -0.00976 -0.02146 -3.06363 D8 -1.00196 0.00004 -0.01360 -0.00780 -0.02140 -1.02336 D9 1.13423 0.00004 -0.01211 -0.00991 -0.02203 1.11220 D10 2.06122 -0.00002 -0.02584 -0.01199 -0.03784 2.02338 D11 -1.08035 -0.00004 -0.02282 -0.01535 -0.03817 -1.11852 D12 0.00631 -0.00010 -0.02505 -0.01169 -0.03674 -0.03042 D13 -3.13525 -0.00012 -0.02203 -0.01504 -0.03707 3.11086 D14 -2.12521 -0.00006 -0.02663 -0.01017 -0.03681 -2.16202 D15 1.01641 -0.00008 -0.02360 -0.01353 -0.03714 0.97927 D16 3.14147 0.00002 0.00426 -0.00319 0.00108 -3.14064 D17 -0.00015 0.00004 0.00111 0.00031 0.00142 0.00126 D18 0.00276 0.00003 0.00178 0.00141 0.00319 0.00595 D19 -3.13886 0.00005 -0.00137 0.00490 0.00353 -3.13533 D20 -2.12461 -0.00006 -0.02745 -0.01041 -0.03786 -2.16247 D21 1.01697 -0.00008 -0.02437 -0.01371 -0.03808 0.97890 D22 2.06188 -0.00002 -0.02663 -0.01229 -0.03892 2.02296 D23 -1.07973 -0.00004 -0.02355 -0.01558 -0.03914 -1.11886 D24 0.00695 -0.00010 -0.02582 -0.01197 -0.03779 -0.03084 D25 -3.13465 -0.00012 -0.02275 -0.01526 -0.03801 3.11052 D26 3.14136 0.00002 0.00433 -0.00307 0.00126 -3.14056 D27 -0.00022 0.00005 0.00113 0.00036 0.00148 0.00127 D28 0.00267 0.00003 0.00190 0.00143 0.00333 0.00601 D29 -3.13891 0.00006 -0.00130 0.00486 0.00356 -3.13535 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.108699 0.001800 NO RMS Displacement 0.036097 0.001200 NO Predicted change in Energy=-1.703897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053574 -0.751463 -0.285200 2 1 0 -1.955948 -1.269268 0.030007 3 1 0 -1.061953 -0.715342 -1.369606 4 6 0 1.044289 -2.087315 -0.587544 5 1 0 1.886493 -2.621777 -0.191615 6 1 0 0.971663 -2.040598 -1.658497 7 6 0 -1.094637 0.691195 0.282303 8 1 0 -2.023635 1.157852 -0.035433 9 1 0 -1.103956 0.654618 1.366683 10 6 0 0.924316 2.142418 0.590219 11 1 0 1.736417 2.723102 0.196504 12 1 0 0.851291 2.091982 1.660980 13 6 0 0.069499 1.522657 -0.194285 14 1 0 0.179044 1.592294 -1.263125 15 6 0 0.153851 -1.516708 0.194609 16 1 0 0.264013 -1.580524 1.263744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087086 0.000000 3 H 1.085039 1.750707 0.000000 4 C 2.505383 3.170488 2.632524 0.000000 5 H 3.485803 4.079553 3.703442 1.073180 0.000000 6 H 2.765755 3.466540 2.444453 1.074429 1.823849 7 C 1.550809 2.156136 2.169843 3.612722 4.481910 8 H 2.156128 2.428945 2.492731 4.499789 5.440504 9 H 2.169867 2.492775 3.060365 3.994016 4.701685 10 C 3.612887 4.499928 3.994117 4.392284 4.922865 11 H 4.482041 5.440616 4.701752 4.922793 5.361053 12 H 3.937170 4.673185 4.552583 4.749698 5.169456 13 C 2.537948 3.456528 2.769513 3.759889 4.525240 14 H 2.822921 3.797225 2.622327 3.839868 4.671393 15 C 1.507877 2.130627 2.137085 1.315385 2.091027 16 H 2.196043 2.558752 3.072662 2.071940 2.415516 6 7 8 9 10 6 H 0.000000 7 C 3.936876 0.000000 8 H 4.672925 1.087089 0.000000 9 H 4.552373 1.085037 1.750709 0.000000 10 C 4.749378 2.505400 3.170366 2.632553 0.000000 11 H 5.169016 3.485811 4.079435 3.703467 1.073179 12 H 5.302040 2.765789 3.466354 2.444507 1.074433 13 C 3.956590 1.507872 2.130616 2.137079 1.315394 14 H 3.739314 2.196040 2.558860 3.072657 2.071944 15 C 2.092195 2.537961 3.456535 2.769565 3.760230 16 H 3.041698 2.823094 3.797354 2.622555 3.840564 11 12 13 14 15 11 H 0.000000 12 H 1.823856 0.000000 13 C 2.091029 2.092208 0.000000 14 H 2.415503 3.041709 1.076694 0.000000 15 C 4.525540 3.957184 3.065304 3.433878 0.000000 16 H 4.672063 3.740319 3.434153 4.056977 1.076688 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 0.761414 1.074656 0.146948 2 1 0 1.187581 1.990738 -0.254216 3 1 0 0.924143 1.083428 1.219679 4 6 0 2.187644 -0.984666 0.191702 5 1 0 2.663748 -1.812119 -0.298566 6 1 0 2.335718 -0.911985 1.253394 7 6 0 -0.761312 1.074655 -0.146843 8 1 0 -1.187499 1.990661 0.254480 9 1 0 -0.924079 1.083586 -1.219565 10 6 0 -2.187868 -0.984459 -0.191773 11 1 0 -2.663963 -1.811959 0.298423 12 1 0 -2.336287 -0.911442 -1.253398 13 6 0 -1.458930 -0.111642 0.469362 14 1 0 -1.328720 -0.221704 1.532471 15 6 0 1.459082 -0.111535 -0.469415 16 1 0 1.329184 -0.221256 -1.532591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7490453 2.1859453 1.7836375 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 218.7520034334 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= 8.77D-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\F IRC minimum last point.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000079 -0.003455 0.000044 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691664579 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000305126 0.000009438 -0.000381045 2 1 0.000070585 0.000043961 0.000021879 3 1 0.000023046 0.000062727 0.000028739 4 6 0.000334138 -0.000045488 -0.000192819 5 1 0.000001982 -0.000098084 0.000094955 6 1 -0.000079271 -0.000012514 -0.000132924 7 6 -0.000304853 -0.000028400 0.000379759 8 1 0.000073899 -0.000040267 -0.000021074 9 1 0.000025995 -0.000063105 -0.000027477 10 6 0.000320706 0.000057357 0.000189907 11 1 -0.000002008 0.000097320 -0.000094338 12 1 -0.000079560 0.000007592 0.000129550 13 6 -0.000015695 -0.000201151 -0.000325285 14 1 -0.000013864 0.000020591 -0.000103754 15 6 -0.000037569 0.000211966 0.000326049 16 1 -0.000012405 -0.000021944 0.000107878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381045 RMS 0.000158258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000378813 RMS 0.000108339 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 1 2 3 4 DE= -1.70D-05 DEPred=-1.70D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.5765D-01 4.3759D-01 Trust test= 9.98D-01 RLast= 1.46D-01 DXMaxT set to 4.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00150 0.00294 0.00655 0.01714 0.01765 Eigenvalues --- 0.03178 0.03182 0.03182 0.03362 0.04112 Eigenvalues --- 0.04344 0.05417 0.05629 0.09240 0.09747 Eigenvalues --- 0.12770 0.12936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16073 0.16144 0.21963 0.22000 Eigenvalues --- 0.22116 0.23154 0.28244 0.31514 0.31879 Eigenvalues --- 0.35221 0.35263 0.35429 0.35636 0.36282 Eigenvalues --- 0.36359 0.36551 0.36708 0.36738 0.38157 Eigenvalues --- 0.62590 0.77088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.41577119D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91159 0.23235 -0.33556 0.19162 Iteration 1 RMS(Cart)= 0.00502128 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 -0.00007 -0.00009 -0.00008 -0.00017 2.05412 R2 2.05043 -0.00003 0.00008 -0.00023 -0.00014 2.05028 R3 2.93060 -0.00009 -0.00045 0.00050 0.00006 2.93066 R4 2.84947 0.00021 0.00012 0.00048 0.00060 2.85007 R5 2.02802 0.00009 0.00017 0.00003 0.00020 2.02821 R6 2.03038 0.00014 0.00030 -0.00001 0.00028 2.03066 R7 2.48572 0.00038 0.00062 -0.00019 0.00042 2.48614 R8 2.05430 -0.00007 -0.00009 -0.00008 -0.00018 2.05412 R9 2.05042 -0.00003 0.00008 -0.00022 -0.00014 2.05028 R10 2.84947 0.00022 0.00012 0.00049 0.00061 2.85007 R11 2.02801 0.00009 0.00017 0.00003 0.00020 2.02821 R12 2.03038 0.00013 0.00029 -0.00001 0.00028 2.03066 R13 2.48573 0.00037 0.00060 -0.00019 0.00041 2.48614 R14 2.03466 0.00010 0.00023 -0.00002 0.00021 2.03487 R15 2.03465 0.00011 0.00024 -0.00002 0.00022 2.03487 A1 1.87469 -0.00001 0.00044 0.00021 0.00066 1.87534 A2 1.89127 0.00007 -0.00064 0.00095 0.00032 1.89159 A3 1.90783 0.00006 -0.00004 -0.00019 -0.00022 1.90761 A4 1.91193 0.00005 0.00005 0.00005 0.00010 1.91203 A5 1.91888 0.00014 0.00080 -0.00019 0.00062 1.91949 A6 1.95721 -0.00030 -0.00061 -0.00078 -0.00139 1.95582 A7 2.02911 0.00008 -0.00003 0.00056 0.00053 2.02964 A8 2.12693 -0.00006 -0.00009 -0.00024 -0.00033 2.12661 A9 2.12713 -0.00002 0.00012 -0.00032 -0.00020 2.12693 A10 1.89126 0.00007 -0.00063 0.00096 0.00033 1.89159 A11 1.91196 0.00004 0.00004 0.00003 0.00007 1.91203 A12 1.95720 -0.00029 -0.00060 -0.00077 -0.00137 1.95582 A13 1.87469 -0.00001 0.00044 0.00021 0.00065 1.87534 A14 1.90782 0.00006 -0.00003 -0.00019 -0.00021 1.90760 A15 1.91888 0.00014 0.00080 -0.00018 0.00062 1.91949 A16 2.02912 0.00008 -0.00002 0.00055 0.00053 2.02965 A17 2.12692 -0.00006 -0.00009 -0.00023 -0.00032 2.12660 A18 2.12713 -0.00002 0.00012 -0.00031 -0.00020 2.12694 A19 2.18098 0.00002 -0.00005 0.00022 0.00016 2.18114 A20 2.01305 -0.00002 -0.00010 -0.00006 -0.00016 2.01289 A21 2.08916 0.00000 0.00015 -0.00016 -0.00001 2.08915 A22 2.18096 0.00002 -0.00005 0.00023 0.00018 2.18114 A23 2.01305 -0.00002 -0.00010 -0.00006 -0.00016 2.01289 A24 2.08918 0.00000 0.00015 -0.00017 -0.00002 2.08916 D1 -0.95624 -0.00006 0.00467 0.00108 0.00574 -0.95050 D2 1.08403 -0.00001 0.00486 0.00189 0.00675 1.09077 D3 -3.06359 0.00000 0.00550 0.00116 0.00665 -3.05694 D4 1.08401 -0.00001 0.00486 0.00190 0.00676 1.09078 D5 3.12428 0.00005 0.00505 0.00271 0.00777 3.13204 D6 -1.02334 0.00006 0.00569 0.00198 0.00767 -1.01567 D7 -3.06363 0.00001 0.00551 0.00116 0.00667 -3.05695 D8 -1.02336 0.00006 0.00570 0.00197 0.00768 -1.01568 D9 1.11220 0.00007 0.00634 0.00124 0.00758 1.11979 D10 2.02338 0.00004 0.00340 -0.00305 0.00035 2.02373 D11 -1.11852 0.00007 0.00354 -0.00181 0.00173 -1.11679 D12 -0.03042 -0.00007 0.00241 -0.00309 -0.00068 -0.03111 D13 3.11086 -0.00004 0.00255 -0.00185 0.00070 3.11156 D14 -2.16202 -0.00003 0.00219 -0.00248 -0.00029 -2.16231 D15 0.97927 0.00001 0.00233 -0.00125 0.00108 0.98036 D16 -3.14064 0.00009 0.00091 0.00129 0.00220 -3.13844 D17 0.00126 0.00005 0.00076 0.00000 0.00077 0.00203 D18 0.00595 -0.00003 -0.00045 0.00007 -0.00038 0.00557 D19 -3.13533 -0.00006 -0.00059 -0.00122 -0.00181 -3.13714 D20 -2.16247 -0.00003 0.00233 -0.00243 -0.00011 -2.16257 D21 0.97890 0.00001 0.00242 -0.00120 0.00122 0.98011 D22 2.02296 0.00004 0.00352 -0.00301 0.00051 2.02347 D23 -1.11886 0.00007 0.00361 -0.00178 0.00183 -1.11703 D24 -0.03084 -0.00007 0.00253 -0.00304 -0.00052 -0.03136 D25 3.11052 -0.00004 0.00262 -0.00182 0.00081 3.11133 D26 -3.14056 0.00009 0.00088 0.00126 0.00214 -3.13842 D27 0.00127 0.00005 0.00078 -0.00002 0.00076 0.00203 D28 0.00601 -0.00003 -0.00046 0.00007 -0.00040 0.00561 D29 -3.13535 -0.00006 -0.00056 -0.00121 -0.00178 -3.13712 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.013013 0.001800 NO RMS Displacement 0.005021 0.001200 NO Predicted change in Energy=-1.852476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053390 -0.750565 -0.287489 2 1 0 -1.956922 -1.268688 0.023534 3 1 0 -1.057893 -0.711026 -1.371723 4 6 0 1.045627 -2.086841 -0.584869 5 1 0 1.884979 -2.624154 -0.186467 6 1 0 0.976819 -2.037926 -1.656127 7 6 0 -1.094440 0.690329 0.284561 8 1 0 -2.024644 1.157205 -0.028975 9 1 0 -1.099695 0.650523 1.368781 10 6 0 0.925683 2.141968 0.587567 11 1 0 1.734793 2.725355 0.191409 12 1 0 0.856666 2.089389 1.658638 13 6 0 0.067747 1.523459 -0.194880 14 1 0 0.172158 1.596472 -1.264124 15 6 0 0.152202 -1.517516 0.195189 16 1 0 0.257483 -1.584861 1.264718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086994 0.000000 3 H 1.084964 1.750995 0.000000 4 C 2.505981 3.170935 2.633781 0.000000 5 H 3.486338 4.079410 3.704779 1.073285 0.000000 6 H 2.766264 3.466962 2.445731 1.074579 1.824367 7 C 1.550839 2.156330 2.169886 3.612266 4.481584 8 H 2.156328 2.427406 2.495569 4.501046 5.441381 9 H 2.169890 2.495575 3.060380 3.989024 4.695805 10 C 3.612368 4.501125 3.989106 4.389968 4.922935 11 H 4.481666 5.441445 4.695870 4.922884 5.364941 12 H 3.937139 4.676165 4.548730 4.744462 5.165203 13 C 2.537067 3.455875 2.764950 3.760666 4.528255 14 H 2.822121 3.794758 2.617088 3.845924 4.680681 15 C 1.508193 2.130677 2.137749 1.315609 2.091130 16 H 2.196312 2.558142 3.073211 2.072228 2.415536 6 7 8 9 10 6 H 0.000000 7 C 3.936973 0.000000 8 H 4.676031 1.086995 0.000000 9 H 4.548597 1.084964 1.750994 0.000000 10 C 4.744290 2.505986 3.170854 2.633793 0.000000 11 H 5.164955 3.486340 4.079342 3.704789 1.073285 12 H 5.294982 2.766274 3.466836 2.445752 1.074580 13 C 3.955391 1.508193 2.130673 2.137750 1.315611 14 H 3.742992 2.196313 2.558220 3.073210 2.072227 15 C 2.092412 2.537062 3.455871 2.764952 3.760859 16 H 3.042047 2.822214 3.794822 2.617194 3.846334 11 12 13 14 15 11 H 0.000000 12 H 1.824369 0.000000 13 C 2.091128 2.092415 0.000000 14 H 2.415530 3.042048 1.076808 0.000000 15 C 4.528417 3.955719 3.067053 3.439028 0.000000 16 H 4.681069 3.743569 3.439198 4.064874 1.076807 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 0.760785 1.074433 0.150136 2 1 0 1.188408 1.991680 -0.246542 3 1 0 0.919084 1.079273 1.223478 4 6 0 2.186543 -0.986013 0.191517 5 1 0 2.665457 -1.810548 -0.301155 6 1 0 2.331483 -0.917173 1.254050 7 6 0 -0.760720 1.074428 -0.150073 8 1 0 -1.188361 1.991635 0.246679 9 1 0 -0.919025 1.079351 -1.223414 10 6 0 -2.186678 -0.985885 -0.191561 11 1 0 -2.665578 -1.810458 0.301060 12 1 0 -2.331804 -0.916851 -1.254055 13 6 0 -1.460152 -0.109953 0.468542 14 1 0 -1.334462 -0.214941 1.532823 15 6 0 1.460233 -0.109892 -0.468567 16 1 0 1.334735 -0.214672 -1.532890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451725 2.1863730 1.7838300 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 218.7376000435 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= 8.78D-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\F IRC minimum last point.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000381 -0.000007 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666920 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 -0.000076661 0.000024955 -0.000045911 2 1 0.000028138 -0.000001252 0.000006648 3 1 0.000010799 0.000016719 0.000009208 4 6 0.000036606 -0.000073367 -0.000050562 5 1 0.000005198 0.000017480 0.000016058 6 1 0.000001357 0.000021973 -0.000010373 7 6 -0.000076363 -0.000029050 0.000045920 8 1 0.000027989 0.000002643 -0.000006728 9 1 0.000011732 -0.000015939 -0.000009094 10 6 0.000031551 0.000072380 0.000049807 11 1 0.000006273 -0.000016698 -0.000015825 12 1 0.000002257 -0.000021423 0.000009937 13 6 0.000000126 0.000014172 -0.000047948 14 1 -0.000003570 -0.000025436 -0.000016561 15 6 -0.000001130 -0.000013082 0.000048146 16 1 -0.000004304 0.000025926 0.000017277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076661 RMS 0.000031372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000070596 RMS 0.000020804 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 1 2 3 4 5 DE= -2.34D-06 DEPred=-1.85D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 7.3593D-01 6.6101D-02 Trust test= 1.26D+00 RLast= 2.20D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00151 0.00285 0.00655 0.01714 0.01855 Eigenvalues --- 0.03173 0.03182 0.03182 0.03788 0.04121 Eigenvalues --- 0.04543 0.05246 0.05419 0.09227 0.09864 Eigenvalues --- 0.12715 0.12761 0.15717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16170 0.21087 0.21963 Eigenvalues --- 0.22000 0.22286 0.28462 0.30893 0.31514 Eigenvalues --- 0.35134 0.35221 0.35429 0.35600 0.36282 Eigenvalues --- 0.36350 0.36551 0.36712 0.36738 0.37461 Eigenvalues --- 0.62590 0.69508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.73452540D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04710 0.03216 -0.17286 0.08863 0.00497 Iteration 1 RMS(Cart)= 0.00058830 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 -0.00002 0.00000 -0.00007 -0.00007 2.05405 R2 2.05028 -0.00001 -0.00004 0.00000 -0.00003 2.05025 R3 2.93066 -0.00001 0.00004 -0.00010 -0.00006 2.93060 R4 2.85007 0.00005 0.00008 0.00012 0.00020 2.85027 R5 2.02821 0.00000 0.00008 -0.00008 0.00000 2.02821 R6 2.03066 0.00001 0.00010 -0.00007 0.00003 2.03069 R7 2.48614 0.00007 0.00018 -0.00010 0.00009 2.48623 R8 2.05412 -0.00002 0.00000 -0.00007 -0.00007 2.05405 R9 2.05028 -0.00001 -0.00004 0.00000 -0.00003 2.05025 R10 2.85007 0.00005 0.00008 0.00012 0.00020 2.85027 R11 2.02821 0.00000 0.00008 -0.00008 0.00000 2.02821 R12 2.03066 0.00001 0.00009 -0.00007 0.00002 2.03069 R13 2.48614 0.00007 0.00018 -0.00009 0.00009 2.48623 R14 2.03487 0.00001 0.00006 -0.00002 0.00004 2.03491 R15 2.03487 0.00002 0.00006 -0.00002 0.00004 2.03491 A1 1.87534 0.00000 0.00014 0.00008 0.00022 1.87556 A2 1.89159 0.00002 0.00019 -0.00007 0.00013 1.89172 A3 1.90761 0.00000 -0.00009 -0.00002 -0.00010 1.90751 A4 1.91203 0.00000 -0.00001 -0.00001 -0.00002 1.91200 A5 1.91949 0.00002 -0.00001 0.00014 0.00013 1.91962 A6 1.95582 -0.00004 -0.00021 -0.00012 -0.00033 1.95549 A7 2.02964 0.00002 0.00006 0.00009 0.00016 2.02980 A8 2.12661 -0.00002 -0.00004 -0.00008 -0.00013 2.12648 A9 2.12693 0.00000 -0.00002 -0.00001 -0.00003 2.12690 A10 1.89159 0.00002 0.00020 -0.00006 0.00013 1.89172 A11 1.91203 0.00000 -0.00002 -0.00001 -0.00003 1.91200 A12 1.95582 -0.00004 -0.00021 -0.00012 -0.00033 1.95550 A13 1.87534 0.00000 0.00014 0.00008 0.00022 1.87556 A14 1.90760 0.00000 -0.00008 -0.00002 -0.00010 1.90750 A15 1.91949 0.00002 -0.00001 0.00014 0.00013 1.91962 A16 2.02965 0.00002 0.00006 0.00009 0.00016 2.02980 A17 2.12660 -0.00002 -0.00004 -0.00008 -0.00012 2.12648 A18 2.12694 0.00000 -0.00002 -0.00001 -0.00004 2.12690 A19 2.18114 0.00002 0.00005 0.00003 0.00008 2.18122 A20 2.01289 -0.00003 -0.00008 -0.00008 -0.00015 2.01273 A21 2.08915 0.00001 0.00003 0.00005 0.00008 2.08923 A22 2.18114 0.00002 0.00005 0.00003 0.00008 2.18122 A23 2.01289 -0.00003 -0.00008 -0.00008 -0.00016 2.01273 A24 2.08916 0.00001 0.00003 0.00005 0.00007 2.08923 D1 -0.95050 -0.00002 0.00004 0.00025 0.00030 -0.95020 D2 1.09077 0.00000 0.00032 0.00030 0.00062 1.09139 D3 -3.05694 -0.00001 0.00015 0.00039 0.00054 -3.05641 D4 1.09078 0.00000 0.00032 0.00030 0.00062 1.09139 D5 3.13204 0.00001 0.00059 0.00035 0.00094 3.13299 D6 -1.01567 0.00001 0.00042 0.00044 0.00086 -1.01481 D7 -3.05695 -0.00001 0.00016 0.00039 0.00054 -3.05641 D8 -1.01568 0.00001 0.00043 0.00044 0.00087 -1.01481 D9 1.11979 0.00001 0.00026 0.00053 0.00079 1.12057 D10 2.02373 0.00001 -0.00020 -0.00005 -0.00025 2.02348 D11 -1.11679 0.00000 -0.00047 -0.00020 -0.00067 -1.11746 D12 -0.03111 -0.00001 -0.00031 -0.00022 -0.00053 -0.03164 D13 3.11156 -0.00002 -0.00059 -0.00036 -0.00095 3.11061 D14 -2.16231 0.00001 -0.00015 -0.00022 -0.00037 -2.16268 D15 0.98036 0.00000 -0.00043 -0.00037 -0.00079 0.97957 D16 -3.13844 -0.00002 -0.00019 -0.00037 -0.00056 -3.13901 D17 0.00203 -0.00001 0.00010 -0.00022 -0.00012 0.00191 D18 0.00557 0.00001 0.00003 0.00016 0.00019 0.00576 D19 -3.13714 0.00002 0.00032 0.00031 0.00063 -3.13651 D20 -2.16257 0.00001 -0.00013 -0.00015 -0.00028 -2.16285 D21 0.98011 0.00000 -0.00041 -0.00029 -0.00070 0.97941 D22 2.02347 0.00001 -0.00019 0.00002 -0.00017 2.02330 D23 -1.11703 0.00000 -0.00047 -0.00012 -0.00059 -1.11762 D24 -0.03136 -0.00001 -0.00030 -0.00015 -0.00045 -0.03181 D25 3.11133 -0.00002 -0.00058 -0.00029 -0.00087 3.11046 D26 -3.13842 -0.00002 -0.00019 -0.00037 -0.00056 -3.13898 D27 0.00203 -0.00001 0.00010 -0.00022 -0.00012 0.00191 D28 0.00561 0.00001 0.00003 0.00015 0.00018 0.00579 D29 -3.13712 0.00002 0.00032 0.00030 0.00062 -3.13650 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.158037D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5082 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0746 -DE/DX = 0.0 ! ! R7 R(4,15) 1.3156 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.087 -DE/DX = 0.0 ! ! R9 R(7,9) 1.085 -DE/DX = 0.0 ! ! R10 R(7,13) 1.5082 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0733 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3156 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.0768 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4492 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3801 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.2981 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.5511 -DE/DX = 0.0 ! ! A5 A(3,1,15) 109.9788 -DE/DX = 0.0 ! ! A6 A(7,1,15) 112.0601 -DE/DX = 0.0 ! ! A7 A(5,4,6) 116.29 -DE/DX = 0.0 ! ! A8 A(5,4,15) 121.8455 -DE/DX = 0.0 ! ! A9 A(6,4,15) 121.8643 -DE/DX = 0.0 ! ! A10 A(1,7,8) 108.3799 -DE/DX = 0.0 ! ! A11 A(1,7,9) 109.5514 -DE/DX = 0.0 ! ! A12 A(1,7,13) 112.0605 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.4491 -DE/DX = 0.0 ! ! A14 A(8,7,13) 109.2976 -DE/DX = 0.0 ! ! A15 A(9,7,13) 109.9788 -DE/DX = 0.0 ! ! A16 A(11,10,12) 116.2902 -DE/DX = 0.0 ! ! A17 A(11,10,13) 121.8453 -DE/DX = 0.0 ! ! A18 A(12,10,13) 121.8644 -DE/DX = 0.0 ! ! A19 A(7,13,10) 124.9703 -DE/DX = 0.0 ! ! A20 A(7,13,14) 115.33 -DE/DX = 0.0 ! ! A21 A(10,13,14) 119.6997 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.9699 -DE/DX = 0.0 ! ! A23 A(1,15,16) 115.3301 -DE/DX = 0.0 ! ! A24 A(4,15,16) 119.6999 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -54.4594 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 62.4967 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) -175.15 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 62.4968 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 179.4529 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -58.1938 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) -175.1504 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -58.1943 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 64.159 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) 115.951 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -63.9874 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) -1.7822 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) 178.2794 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -123.8912 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 56.1703 -DE/DX = 0.0 ! ! D16 D(5,4,15,1) -179.8196 -DE/DX = 0.0 ! ! D17 D(5,4,15,16) 0.1163 -DE/DX = 0.0 ! ! D18 D(6,4,15,1) 0.3191 -DE/DX = 0.0 ! ! D19 D(6,4,15,16) -179.7449 -DE/DX = 0.0 ! ! D20 D(1,7,13,10) -123.9063 -DE/DX = 0.0 ! ! D21 D(1,7,13,14) 56.1564 -DE/DX = 0.0 ! ! D22 D(8,7,13,10) 115.9363 -DE/DX = 0.0 ! ! D23 D(8,7,13,14) -64.001 -DE/DX = 0.0 ! ! D24 D(9,7,13,10) -1.7965 -DE/DX = 0.0 ! ! D25 D(9,7,13,14) 178.2661 -DE/DX = 0.0 ! ! D26 D(11,10,13,7) -179.8185 -DE/DX = 0.0 ! ! D27 D(11,10,13,14) 0.1163 -DE/DX = 0.0 ! ! D28 D(12,10,13,7) 0.3212 -DE/DX = 0.0 ! ! D29 D(12,10,13,14) -179.7439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053390 -0.750565 -0.287489 2 1 0 -1.956922 -1.268688 0.023534 3 1 0 -1.057893 -0.711026 -1.371723 4 6 0 1.045627 -2.086841 -0.584869 5 1 0 1.884979 -2.624154 -0.186467 6 1 0 0.976819 -2.037926 -1.656127 7 6 0 -1.094440 0.690329 0.284561 8 1 0 -2.024644 1.157205 -0.028975 9 1 0 -1.099695 0.650523 1.368781 10 6 0 0.925683 2.141968 0.587567 11 1 0 1.734793 2.725355 0.191409 12 1 0 0.856666 2.089389 1.658638 13 6 0 0.067747 1.523459 -0.194880 14 1 0 0.172158 1.596472 -1.264124 15 6 0 0.152202 -1.517516 0.195189 16 1 0 0.257483 -1.584861 1.264718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086994 0.000000 3 H 1.084964 1.750995 0.000000 4 C 2.505981 3.170935 2.633781 0.000000 5 H 3.486338 4.079410 3.704779 1.073285 0.000000 6 H 2.766264 3.466962 2.445731 1.074579 1.824367 7 C 1.550839 2.156330 2.169886 3.612266 4.481584 8 H 2.156328 2.427406 2.495569 4.501046 5.441381 9 H 2.169890 2.495575 3.060380 3.989024 4.695805 10 C 3.612368 4.501125 3.989106 4.389968 4.922935 11 H 4.481666 5.441445 4.695870 4.922884 5.364941 12 H 3.937139 4.676165 4.548730 4.744462 5.165203 13 C 2.537067 3.455875 2.764950 3.760666 4.528255 14 H 2.822121 3.794758 2.617088 3.845924 4.680681 15 C 1.508193 2.130677 2.137749 1.315609 2.091130 16 H 2.196312 2.558142 3.073211 2.072228 2.415536 6 7 8 9 10 6 H 0.000000 7 C 3.936973 0.000000 8 H 4.676031 1.086995 0.000000 9 H 4.548597 1.084964 1.750994 0.000000 10 C 4.744290 2.505986 3.170854 2.633793 0.000000 11 H 5.164955 3.486340 4.079342 3.704789 1.073285 12 H 5.294982 2.766274 3.466836 2.445752 1.074580 13 C 3.955391 1.508193 2.130673 2.137750 1.315611 14 H 3.742992 2.196313 2.558220 3.073210 2.072227 15 C 2.092412 2.537062 3.455871 2.764952 3.760859 16 H 3.042047 2.822214 3.794822 2.617194 3.846334 11 12 13 14 15 11 H 0.000000 12 H 1.824369 0.000000 13 C 2.091128 2.092415 0.000000 14 H 2.415530 3.042048 1.076808 0.000000 15 C 4.528417 3.955719 3.067053 3.439028 0.000000 16 H 4.681069 3.743569 3.439198 4.064874 1.076807 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 0.760785 1.074433 0.150136 2 1 0 1.188408 1.991680 -0.246542 3 1 0 0.919084 1.079273 1.223478 4 6 0 2.186543 -0.986013 0.191517 5 1 0 2.665457 -1.810548 -0.301155 6 1 0 2.331483 -0.917173 1.254050 7 6 0 -0.760720 1.074428 -0.150073 8 1 0 -1.188361 1.991635 0.246679 9 1 0 -0.919025 1.079351 -1.223414 10 6 0 -2.186678 -0.985885 -0.191561 11 1 0 -2.665578 -1.810458 0.301060 12 1 0 -2.331804 -0.916851 -1.254055 13 6 0 -1.460152 -0.109953 0.468542 14 1 0 -1.334462 -0.214941 1.532823 15 6 0 1.460233 -0.109892 -0.468567 16 1 0 1.334735 -0.214672 -1.532890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451725 2.1863730 1.7838300 ********************************************************************** 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 -- -11.16995 -11.16966 -11.16879 -11.16860 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04822 -0.97732 -0.86488 Alpha occ. eigenvalues -- -0.75869 -0.75496 -0.64669 -0.63628 -0.59998 Alpha occ. eigenvalues -- -0.59895 -0.55354 -0.52380 -0.50001 -0.47372 Alpha occ. eigenvalues -- -0.46625 -0.36013 -0.35780 Alpha virt. eigenvalues -- 0.19007 0.19673 0.28447 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35712 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38335 0.38904 0.44020 0.50068 0.52811 Alpha virt. eigenvalues -- 0.59285 0.61880 0.84676 0.90496 0.93233 Alpha virt. eigenvalues -- 0.94763 0.94782 1.01702 1.02389 1.05193 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12280 1.14996 Alpha virt. eigenvalues -- 1.19767 1.22996 1.27927 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35054 1.37257 1.40327 1.40431 1.44117 Alpha virt. eigenvalues -- 1.46230 1.48714 1.62138 1.62824 1.65819 Alpha virt. eigenvalues -- 1.72965 1.76968 1.97847 2.18684 2.25556 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458597 0.387697 0.391234 -0.078389 0.002631 -0.001964 2 H 0.387697 0.503873 -0.023239 0.000536 -0.000064 0.000080 3 H 0.391234 -0.023239 0.501032 0.001955 0.000057 0.002360 4 C -0.078389 0.000536 0.001955 5.187652 0.396372 0.399981 5 H 0.002631 -0.000064 0.000057 0.396372 0.467196 -0.021828 6 H -0.001964 0.000080 0.002360 0.399981 -0.021828 0.472020 7 C 0.248396 -0.045039 -0.041196 0.000846 -0.000071 0.000001 8 H -0.045039 -0.001408 -0.001296 -0.000049 0.000001 0.000000 9 H -0.041195 -0.001296 0.002908 0.000080 0.000001 0.000004 10 C 0.000847 -0.000049 0.000080 -0.000064 0.000004 0.000000 11 H -0.000071 0.000001 0.000001 0.000004 0.000000 0.000000 12 H 0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 13 C -0.090250 0.003922 -0.001254 0.000698 0.000006 0.000027 14 H -0.000400 -0.000024 0.001941 0.000059 0.000001 0.000028 15 C 0.267085 -0.048811 -0.050550 0.548997 -0.051137 -0.055073 16 H -0.041240 -0.000158 0.002268 -0.040214 -0.002165 0.002328 7 8 9 10 11 12 1 C 0.248396 -0.045039 -0.041195 0.000847 -0.000071 0.000001 2 H -0.045039 -0.001408 -0.001296 -0.000049 0.000001 0.000000 3 H -0.041196 -0.001296 0.002908 0.000080 0.000001 0.000004 4 C 0.000846 -0.000049 0.000080 -0.000064 0.000004 0.000000 5 H -0.000071 0.000001 0.000001 0.000004 0.000000 0.000000 6 H 0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 7 C 5.458606 0.387694 0.391233 -0.078386 0.002631 -0.001964 8 H 0.387694 0.503875 -0.023239 0.000535 -0.000064 0.000080 9 H 0.391233 -0.023239 0.501030 0.001955 0.000057 0.002360 10 C -0.078386 0.000535 0.001955 5.187653 0.396373 0.399981 11 H 0.002631 -0.000064 0.000057 0.396373 0.467196 -0.021827 12 H -0.001964 0.000080 0.002360 0.399981 -0.021827 0.472020 13 C 0.267080 -0.048813 -0.050549 0.549001 -0.051137 -0.055072 14 H -0.041241 -0.000157 0.002268 -0.040214 -0.002165 0.002328 15 C -0.090255 0.003922 -0.001254 0.000697 0.000006 0.000027 16 H -0.000399 -0.000024 0.001940 0.000059 0.000001 0.000028 13 14 15 16 1 C -0.090250 -0.000400 0.267085 -0.041240 2 H 0.003922 -0.000024 -0.048811 -0.000158 3 H -0.001254 0.001941 -0.050550 0.002268 4 C 0.000698 0.000059 0.548997 -0.040214 5 H 0.000006 0.000001 -0.051137 -0.002165 6 H 0.000027 0.000028 -0.055073 0.002328 7 C 0.267080 -0.041241 -0.090255 -0.000399 8 H -0.048813 -0.000157 0.003922 -0.000024 9 H -0.050549 0.002268 -0.001254 0.001940 10 C 0.549001 -0.040214 0.000697 0.000059 11 H -0.051137 -0.002165 0.000006 0.000001 12 H -0.055072 0.002328 0.000027 0.000028 13 C 5.266751 0.398159 0.001763 0.000185 14 H 0.398159 0.461002 0.000185 0.000019 15 C 0.001763 0.000185 5.266759 0.398159 16 H 0.000185 0.000019 0.398159 0.461001 Mulliken charges: 1 1 C -0.457941 2 H 0.223981 3 H 0.213697 4 C -0.418466 5 H 0.208997 6 H 0.202035 7 C -0.457937 8 H 0.223984 9 H 0.213698 10 C -0.418471 11 H 0.208996 12 H 0.202035 13 C -0.190515 14 H 0.218213 15 C -0.190520 16 H 0.218214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C -0.007434 7 C -0.020255 10 C -0.007440 13 C 0.027697 15 C 0.027695 Electronic spatial extent (au): = 735.8537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3809 Z= 0.0000 Tot= 0.3809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7291 YY= -38.3921 ZZ= -36.3674 XY= 0.0000 XZ= 0.6165 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8995 YY= 0.4374 ZZ= 2.4621 XY= 0.0000 XZ= 0.6165 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 1.2439 ZZZ= -0.0002 XYY= 0.0006 XXY= -8.2235 XXZ= -0.0022 XZZ= 0.0005 YZZ= -0.8662 YYZ= 0.0005 XYZ= 0.3086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1761 YYYY= -250.2797 ZZZZ= -92.9499 XXXY= 0.0023 XXXZ= 8.4210 YYYX= -0.0008 YYYZ= -0.0006 ZZZX= 3.2387 ZZZY= -0.0016 XXYY= -136.6704 XXZZ= -121.0267 YYZZ= -59.6681 XXYZ= -0.0001 YYXZ= -3.8661 ZZXY= -0.0006 N-N= 2.187376000435D+02 E-N=-9.757267785000D+02 KE= 2.312798588626D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G*|C6H10|YC8512|27-Jan-201 6|0||# opt freq rhf/3-21g* geom=connectivity||Title Card Required||0,1 |C,-1.0533904489,-0.7505651244,-0.2874893426|H,-1.9569220667,-1.268688 1112,0.0235342904|H,-1.057893354,-0.7110258547,-1.3717231367|C,1.04562 67484,-2.0868409622,-0.5848686608|H,1.8849787106,-2.6241537211,-0.1864 673269|H,0.9768186592,-2.0379259437,-1.6561266364|C,-1.0944397334,0.69 03288223,0.2845607843|H,-2.0246444235,1.157204702,-0.0289750606|H,-1.0 996953695,0.6505226085,1.3687811736|C,0.9256833893,2.1419680175,0.5875 66913|H,1.7347929086,2.7253552122,0.1914093367|H,0.8566658023,2.089388 6708,1.6586383523|C,0.0677465242,1.5234591914,-0.1948801417|H,0.172157 8009,1.5964718158,-1.2641239499|C,0.152202279,-1.5175160024,0.19518899 17|H,0.2574825736,-1.5848613209,1.2647184136||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6916669|RMSD=9.168e-009|RMSF=3.137e-005|Dipole=-0.1 49818,-0.0042018,-0.0002011|Quadrupole=0.3232085,-2.185786,1.8625774,0 .0706531,0.0055673,-0.285197|PG=C01 [X(C6H10)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 14:33:51 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=5,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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\F IRC minimum last point.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0533904489,-0.7505651244,-0.2874893426 H,0,-1.9569220667,-1.2686881112,0.0235342904 H,0,-1.057893354,-0.7110258547,-1.3717231367 C,0,1.0456267484,-2.0868409622,-0.5848686608 H,0,1.8849787106,-2.6241537211,-0.1864673269 H,0,0.9768186592,-2.0379259437,-1.6561266364 C,0,-1.0944397334,0.6903288223,0.2845607843 H,0,-2.0246444235,1.157204702,-0.0289750606 H,0,-1.0996953695,0.6505226085,1.3687811736 C,0,0.9256833893,2.1419680175,0.587566913 H,0,1.7347929086,2.7253552122,0.1914093367 H,0,0.8566658023,2.0893886708,1.6586383523 C,0,0.0677465242,1.5234591914,-0.1948801417 H,0,0.1721578009,1.5964718158,-1.2641239499 C,0,0.152202279,-1.5175160024,0.1951889917 H,0,0.2574825736,-1.5848613209,1.2647184136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5508 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5082 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0733 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0746 calculate D2E/DX2 analytically ! ! R7 R(4,15) 1.3156 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.085 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.5082 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0733 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0746 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3156 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0768 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.0768 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4492 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.3801 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.2981 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 109.5511 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 109.9788 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 112.0601 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 116.29 calculate D2E/DX2 analytically ! ! A8 A(5,4,15) 121.8455 calculate D2E/DX2 analytically ! ! A9 A(6,4,15) 121.8643 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 108.3799 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 109.5514 calculate D2E/DX2 analytically ! ! A12 A(1,7,13) 112.0605 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.4491 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 109.2976 calculate D2E/DX2 analytically ! ! A15 A(9,7,13) 109.9788 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 116.2902 calculate D2E/DX2 analytically ! ! A17 A(11,10,13) 121.8453 calculate D2E/DX2 analytically ! ! A18 A(12,10,13) 121.8644 calculate D2E/DX2 analytically ! ! A19 A(7,13,10) 124.9703 calculate D2E/DX2 analytically ! ! A20 A(7,13,14) 115.33 calculate D2E/DX2 analytically ! ! A21 A(10,13,14) 119.6997 calculate D2E/DX2 analytically ! ! A22 A(1,15,4) 124.9699 calculate D2E/DX2 analytically ! ! A23 A(1,15,16) 115.3301 calculate D2E/DX2 analytically ! ! A24 A(4,15,16) 119.6999 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -54.4594 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 62.4967 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) -175.15 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 62.4968 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 179.4529 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -58.1938 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) -175.1504 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -58.1943 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 64.159 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) 115.951 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -63.9874 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) -1.7822 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) 178.2794 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -123.8912 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 56.1703 calculate D2E/DX2 analytically ! ! D16 D(5,4,15,1) -179.8196 calculate D2E/DX2 analytically ! ! D17 D(5,4,15,16) 0.1163 calculate D2E/DX2 analytically ! ! D18 D(6,4,15,1) 0.3191 calculate D2E/DX2 analytically ! ! D19 D(6,4,15,16) -179.7449 calculate D2E/DX2 analytically ! ! D20 D(1,7,13,10) -123.9063 calculate D2E/DX2 analytically ! ! D21 D(1,7,13,14) 56.1564 calculate D2E/DX2 analytically ! ! D22 D(8,7,13,10) 115.9363 calculate D2E/DX2 analytically ! ! D23 D(8,7,13,14) -64.001 calculate D2E/DX2 analytically ! ! D24 D(9,7,13,10) -1.7965 calculate D2E/DX2 analytically ! ! D25 D(9,7,13,14) 178.2661 calculate D2E/DX2 analytically ! ! D26 D(11,10,13,7) -179.8185 calculate D2E/DX2 analytically ! ! D27 D(11,10,13,14) 0.1163 calculate D2E/DX2 analytically ! ! D28 D(12,10,13,7) 0.3212 calculate D2E/DX2 analytically ! ! D29 D(12,10,13,14) -179.7439 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 -1.053390 -0.750565 -0.287489 2 1 0 -1.956922 -1.268688 0.023534 3 1 0 -1.057893 -0.711026 -1.371723 4 6 0 1.045627 -2.086841 -0.584869 5 1 0 1.884979 -2.624154 -0.186467 6 1 0 0.976819 -2.037926 -1.656127 7 6 0 -1.094440 0.690329 0.284561 8 1 0 -2.024644 1.157205 -0.028975 9 1 0 -1.099695 0.650523 1.368781 10 6 0 0.925683 2.141968 0.587567 11 1 0 1.734793 2.725355 0.191409 12 1 0 0.856666 2.089389 1.658638 13 6 0 0.067747 1.523459 -0.194880 14 1 0 0.172158 1.596472 -1.264124 15 6 0 0.152202 -1.517516 0.195189 16 1 0 0.257483 -1.584861 1.264718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086994 0.000000 3 H 1.084964 1.750995 0.000000 4 C 2.505981 3.170935 2.633781 0.000000 5 H 3.486338 4.079410 3.704779 1.073285 0.000000 6 H 2.766264 3.466962 2.445731 1.074579 1.824367 7 C 1.550839 2.156330 2.169886 3.612266 4.481584 8 H 2.156328 2.427406 2.495569 4.501046 5.441381 9 H 2.169890 2.495575 3.060380 3.989024 4.695805 10 C 3.612368 4.501125 3.989106 4.389968 4.922935 11 H 4.481666 5.441445 4.695870 4.922884 5.364941 12 H 3.937139 4.676165 4.548730 4.744462 5.165203 13 C 2.537067 3.455875 2.764950 3.760666 4.528255 14 H 2.822121 3.794758 2.617088 3.845924 4.680681 15 C 1.508193 2.130677 2.137749 1.315609 2.091130 16 H 2.196312 2.558142 3.073211 2.072228 2.415536 6 7 8 9 10 6 H 0.000000 7 C 3.936973 0.000000 8 H 4.676031 1.086995 0.000000 9 H 4.548597 1.084964 1.750994 0.000000 10 C 4.744290 2.505986 3.170854 2.633793 0.000000 11 H 5.164955 3.486340 4.079342 3.704789 1.073285 12 H 5.294982 2.766274 3.466836 2.445752 1.074580 13 C 3.955391 1.508193 2.130673 2.137750 1.315611 14 H 3.742992 2.196313 2.558220 3.073210 2.072227 15 C 2.092412 2.537062 3.455871 2.764952 3.760859 16 H 3.042047 2.822214 3.794822 2.617194 3.846334 11 12 13 14 15 11 H 0.000000 12 H 1.824369 0.000000 13 C 2.091128 2.092415 0.000000 14 H 2.415530 3.042048 1.076808 0.000000 15 C 4.528417 3.955719 3.067053 3.439028 0.000000 16 H 4.681069 3.743569 3.439198 4.064874 1.076807 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 0.760785 1.074433 0.150136 2 1 0 1.188408 1.991680 -0.246542 3 1 0 0.919084 1.079273 1.223478 4 6 0 2.186543 -0.986013 0.191517 5 1 0 2.665457 -1.810548 -0.301155 6 1 0 2.331483 -0.917173 1.254050 7 6 0 -0.760720 1.074428 -0.150073 8 1 0 -1.188361 1.991635 0.246679 9 1 0 -0.919025 1.079351 -1.223414 10 6 0 -2.186678 -0.985885 -0.191561 11 1 0 -2.665578 -1.810458 0.301060 12 1 0 -2.331804 -0.916851 -1.254055 13 6 0 -1.460152 -0.109953 0.468542 14 1 0 -1.334462 -0.214941 1.532823 15 6 0 1.460233 -0.109892 -0.468567 16 1 0 1.334735 -0.214672 -1.532890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451725 2.1863730 1.7838300 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 218.7376000435 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= 8.78D-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\F IRC minimum last point.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=4722959. 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) = -231.691666920 A.U. after 1 cycles NFock= 1 Conv=0.13D-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= 1.61D+01 2.01D+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= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.55D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.78D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 4.12D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.07D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.70D-13 1.76D-07. InvSVY: IOpt=1 It= 1 EMax= 5.11D-16 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= 1.75D+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= 4.37D-02 4.90D-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= 1.29D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 7.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.36D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.07 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 -- -11.16995 -11.16966 -11.16879 -11.16860 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04822 -0.97732 -0.86488 Alpha occ. eigenvalues -- -0.75869 -0.75496 -0.64669 -0.63628 -0.59998 Alpha occ. eigenvalues -- -0.59895 -0.55354 -0.52380 -0.50001 -0.47372 Alpha occ. eigenvalues -- -0.46625 -0.36013 -0.35780 Alpha virt. eigenvalues -- 0.19007 0.19673 0.28447 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35712 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38335 0.38904 0.44020 0.50068 0.52811 Alpha virt. eigenvalues -- 0.59285 0.61880 0.84676 0.90496 0.93233 Alpha virt. eigenvalues -- 0.94763 0.94782 1.01702 1.02389 1.05193 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12280 1.14996 Alpha virt. eigenvalues -- 1.19767 1.22996 1.27927 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35054 1.37257 1.40327 1.40431 1.44117 Alpha virt. eigenvalues -- 1.46230 1.48714 1.62138 1.62824 1.65819 Alpha virt. eigenvalues -- 1.72965 1.76968 1.97847 2.18684 2.25556 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458597 0.387697 0.391234 -0.078389 0.002631 -0.001964 2 H 0.387697 0.503872 -0.023239 0.000536 -0.000064 0.000080 3 H 0.391234 -0.023239 0.501032 0.001955 0.000057 0.002360 4 C -0.078389 0.000536 0.001955 5.187652 0.396372 0.399981 5 H 0.002631 -0.000064 0.000057 0.396372 0.467196 -0.021828 6 H -0.001964 0.000080 0.002360 0.399981 -0.021828 0.472020 7 C 0.248396 -0.045039 -0.041196 0.000846 -0.000071 0.000001 8 H -0.045039 -0.001408 -0.001296 -0.000049 0.000001 0.000000 9 H -0.041195 -0.001296 0.002908 0.000080 0.000001 0.000004 10 C 0.000847 -0.000049 0.000080 -0.000064 0.000004 0.000000 11 H -0.000071 0.000001 0.000001 0.000004 0.000000 0.000000 12 H 0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 13 C -0.090250 0.003922 -0.001254 0.000698 0.000006 0.000027 14 H -0.000400 -0.000024 0.001941 0.000059 0.000001 0.000028 15 C 0.267085 -0.048811 -0.050550 0.548997 -0.051137 -0.055073 16 H -0.041240 -0.000158 0.002268 -0.040214 -0.002165 0.002328 7 8 9 10 11 12 1 C 0.248396 -0.045039 -0.041195 0.000847 -0.000071 0.000001 2 H -0.045039 -0.001408 -0.001296 -0.000049 0.000001 0.000000 3 H -0.041196 -0.001296 0.002908 0.000080 0.000001 0.000004 4 C 0.000846 -0.000049 0.000080 -0.000064 0.000004 0.000000 5 H -0.000071 0.000001 0.000001 0.000004 0.000000 0.000000 6 H 0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 7 C 5.458606 0.387694 0.391233 -0.078386 0.002631 -0.001964 8 H 0.387694 0.503875 -0.023239 0.000535 -0.000064 0.000080 9 H 0.391233 -0.023239 0.501030 0.001955 0.000057 0.002360 10 C -0.078386 0.000535 0.001955 5.187653 0.396373 0.399981 11 H 0.002631 -0.000064 0.000057 0.396373 0.467196 -0.021827 12 H -0.001964 0.000080 0.002360 0.399981 -0.021827 0.472020 13 C 0.267080 -0.048813 -0.050549 0.549001 -0.051137 -0.055072 14 H -0.041241 -0.000157 0.002268 -0.040214 -0.002165 0.002328 15 C -0.090255 0.003922 -0.001254 0.000697 0.000006 0.000027 16 H -0.000399 -0.000024 0.001940 0.000059 0.000001 0.000028 13 14 15 16 1 C -0.090250 -0.000400 0.267085 -0.041240 2 H 0.003922 -0.000024 -0.048811 -0.000158 3 H -0.001254 0.001941 -0.050550 0.002268 4 C 0.000698 0.000059 0.548997 -0.040214 5 H 0.000006 0.000001 -0.051137 -0.002165 6 H 0.000027 0.000028 -0.055073 0.002328 7 C 0.267080 -0.041241 -0.090255 -0.000399 8 H -0.048813 -0.000157 0.003922 -0.000024 9 H -0.050549 0.002268 -0.001254 0.001940 10 C 0.549001 -0.040214 0.000697 0.000059 11 H -0.051137 -0.002165 0.000006 0.000001 12 H -0.055072 0.002328 0.000027 0.000028 13 C 5.266751 0.398159 0.001763 0.000185 14 H 0.398159 0.461002 0.000185 0.000019 15 C 0.001763 0.000185 5.266759 0.398159 16 H 0.000185 0.000019 0.398159 0.461001 Mulliken charges: 1 1 C -0.457941 2 H 0.223981 3 H 0.213697 4 C -0.418466 5 H 0.208997 6 H 0.202035 7 C -0.457937 8 H 0.223984 9 H 0.213698 10 C -0.418471 11 H 0.208996 12 H 0.202035 13 C -0.190515 14 H 0.218213 15 C -0.190520 16 H 0.218214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C -0.007434 7 C -0.020255 10 C -0.007440 13 C 0.027697 15 C 0.027695 APT charges: 1 1 C 0.101910 2 H -0.042540 3 H -0.020682 4 C -0.133252 5 H 0.032784 6 H 0.035477 7 C 0.101915 8 H -0.042547 9 H -0.020682 10 C -0.133255 11 H 0.032783 12 H 0.035477 13 C 0.012729 14 H 0.013578 15 C 0.012726 16 H 0.013578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038688 4 C -0.064991 7 C 0.038686 10 C -0.064995 13 C 0.026308 15 C 0.026304 Electronic spatial extent (au): = 735.8537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3809 Z= 0.0000 Tot= 0.3809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7291 YY= -38.3921 ZZ= -36.3674 XY= 0.0000 XZ= 0.6165 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8995 YY= 0.4374 ZZ= 2.4621 XY= 0.0000 XZ= 0.6165 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 1.2439 ZZZ= -0.0002 XYY= 0.0006 XXY= -8.2235 XXZ= -0.0022 XZZ= 0.0005 YZZ= -0.8662 YYZ= 0.0005 XYZ= 0.3086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1761 YYYY= -250.2797 ZZZZ= -92.9499 XXXY= 0.0023 XXXZ= 8.4210 YYYX= -0.0008 YYYZ= -0.0006 ZZZX= 3.2387 ZZZY= -0.0016 XXYY= -136.6704 XXZZ= -121.0267 YYZZ= -59.6681 XXYZ= -0.0001 YYXZ= -3.8661 ZZXY= -0.0006 N-N= 2.187376000435D+02 E-N=-9.757267786792D+02 KE= 2.312798589262D+02 Exact polarizability: 54.733 0.000 59.711 9.360 -0.002 53.757 Approx polarizability: 40.410 0.000 50.328 8.586 -0.002 50.311 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 --- -6.4636 -3.3114 -2.7369 -0.0012 -0.0012 -0.0012 Low frequencies --- 63.0124 97.7798 113.1585 Diagonal vibrational polarizability: 4.0505061 2.1153629 0.7093585 Diagonal vibrational hyperpolarizability: 0.0508082 -90.6103675 0.0129726 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 -- 63.0120 97.7795 113.1585 Red. masses -- 2.4620 2.2021 2.1840 Frc consts -- 0.0058 0.0124 0.0165 IR Inten -- 0.0308 0.0251 0.0137 Raman Activ -- 17.1957 6.2245 4.3277 Depolar (P) -- 0.7421 0.7500 0.7406 Depolar (U) -- 0.8519 0.8571 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 -0.07 0.03 0.02 0.07 -0.10 2 1 0.00 -0.06 -0.09 0.05 -0.10 0.02 0.00 -0.01 -0.29 3 1 0.04 0.03 -0.03 -0.01 -0.08 0.03 0.16 0.22 -0.12 4 6 0.21 0.11 0.03 0.13 0.03 -0.05 -0.11 0.00 0.07 5 1 0.21 0.08 0.07 0.08 0.01 -0.06 -0.23 -0.13 0.16 6 1 0.41 0.29 -0.01 0.39 0.18 -0.09 0.02 0.18 0.04 7 6 0.00 -0.04 0.02 -0.02 0.07 0.03 -0.02 0.07 0.10 8 1 0.00 -0.06 0.09 0.05 0.10 0.02 0.00 -0.01 0.29 9 1 -0.04 0.03 0.03 -0.01 0.08 0.03 -0.16 0.22 0.12 10 6 -0.21 0.11 -0.03 0.13 -0.03 -0.05 0.11 0.00 -0.07 11 1 -0.21 0.08 -0.07 0.08 -0.01 -0.06 0.23 -0.13 -0.16 12 1 -0.41 0.29 0.01 0.39 -0.18 -0.09 -0.02 0.18 -0.04 13 6 0.01 -0.08 -0.03 -0.12 0.12 0.02 0.13 -0.07 0.00 14 1 0.20 -0.26 -0.07 -0.37 0.27 0.07 0.27 -0.25 -0.04 15 6 -0.01 -0.08 0.03 -0.12 -0.12 0.02 -0.13 -0.07 0.00 16 1 -0.20 -0.26 0.07 -0.37 -0.27 0.07 -0.27 -0.25 0.04 4 5 6 A A A Frequencies -- 289.6488 386.5713 465.5220 Red. masses -- 2.1463 1.7110 2.1415 Frc consts -- 0.1061 0.1506 0.2734 IR Inten -- 0.0332 2.8088 0.4518 Raman Activ -- 3.3547 2.1942 5.1084 Depolar (P) -- 0.7403 0.7500 0.1286 Depolar (U) -- 0.8508 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.14 0.07 0.13 0.01 0.04 0.10 -0.03 2 1 0.10 0.03 0.27 -0.06 0.09 -0.22 -0.02 0.02 -0.28 3 1 -0.21 -0.08 0.16 0.17 0.33 -0.01 0.10 0.37 -0.04 4 6 -0.01 -0.02 -0.06 -0.03 -0.02 -0.04 0.07 -0.11 -0.03 5 1 -0.17 -0.04 -0.19 -0.30 -0.13 -0.12 -0.05 -0.07 -0.23 6 1 0.25 -0.03 -0.10 0.24 0.02 -0.08 0.20 -0.31 -0.03 7 6 0.03 0.03 -0.14 0.07 -0.13 0.01 -0.04 0.10 0.03 8 1 -0.10 0.03 -0.27 -0.06 -0.09 -0.22 0.02 0.02 0.28 9 1 0.21 -0.08 -0.16 0.17 -0.33 -0.01 -0.10 0.37 0.04 10 6 0.01 -0.02 0.06 -0.03 0.02 -0.04 -0.07 -0.11 0.03 11 1 0.17 -0.04 0.19 -0.30 0.13 -0.12 0.05 -0.07 0.23 12 1 -0.25 -0.03 0.10 0.24 -0.02 -0.08 -0.20 -0.31 0.03 13 6 0.13 0.00 -0.10 -0.03 -0.06 0.06 -0.07 0.01 -0.12 14 1 0.37 -0.03 -0.13 -0.27 0.04 0.10 -0.07 0.03 -0.11 15 6 -0.13 0.00 0.10 -0.03 0.06 0.06 0.07 0.01 0.12 16 1 -0.37 -0.03 0.13 -0.27 -0.04 0.10 0.07 0.03 0.11 7 8 9 A A A Frequencies -- 483.6232 683.0745 729.3550 Red. masses -- 2.0141 1.4806 1.4004 Frc consts -- 0.2776 0.4070 0.4389 IR Inten -- 0.2415 8.0853 17.3690 Raman Activ -- 5.1266 22.6527 0.3664 Depolar (P) -- 0.7500 0.7077 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.05 -0.05 -0.02 -0.01 0.07 -0.01 0.04 2 1 0.12 0.06 0.22 0.02 -0.12 -0.17 0.05 -0.13 -0.26 3 1 0.14 -0.24 0.04 0.00 0.13 -0.02 0.28 0.21 0.00 4 6 -0.08 0.10 0.03 0.00 0.03 -0.01 -0.02 0.04 -0.01 5 1 -0.18 -0.09 0.26 0.38 0.33 -0.14 0.32 0.25 -0.03 6 1 -0.05 0.39 0.00 -0.24 -0.21 0.04 -0.26 -0.06 0.03 7 6 0.12 0.01 0.05 0.05 -0.02 0.01 0.07 0.01 0.04 8 1 0.12 -0.06 0.22 -0.02 -0.12 0.17 0.05 0.13 -0.26 9 1 0.14 0.24 0.04 0.00 0.13 0.02 0.28 -0.21 0.00 10 6 -0.08 -0.10 0.03 0.00 0.03 0.01 -0.02 -0.04 -0.01 11 1 -0.18 0.09 0.26 -0.38 0.33 0.14 0.32 -0.25 -0.03 12 1 -0.05 -0.39 0.00 0.24 -0.21 -0.04 -0.26 0.06 0.03 13 6 -0.02 -0.02 -0.11 0.12 -0.04 -0.05 -0.09 0.03 0.00 14 1 -0.19 0.09 -0.08 -0.14 0.16 0.00 0.08 -0.16 -0.04 15 6 -0.02 0.02 -0.11 -0.12 -0.04 0.05 -0.09 -0.03 0.00 16 1 -0.19 -0.09 -0.08 0.14 0.16 0.00 0.08 0.16 -0.04 10 11 12 A A A Frequencies -- 878.2396 929.1078 1050.9490 Red. masses -- 2.3743 1.9769 1.3516 Frc consts -- 1.0790 1.0055 0.8796 IR Inten -- 0.1842 0.4142 2.9431 Raman Activ -- 15.7813 2.8996 2.2389 Depolar (P) -- 0.2010 0.7500 0.2660 Depolar (U) -- 0.3347 0.8571 0.4202 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.17 0.03 -0.09 0.04 0.11 0.04 -0.03 0.10 2 1 0.38 0.13 0.27 -0.33 0.03 -0.18 -0.04 -0.12 -0.22 3 1 -0.02 -0.12 0.05 0.21 0.24 0.06 0.06 0.33 0.10 4 6 0.04 -0.06 0.00 0.04 -0.06 -0.02 0.01 -0.02 -0.05 5 1 0.33 0.02 0.15 0.08 -0.22 0.29 0.10 -0.15 0.27 6 1 -0.17 0.02 0.03 -0.11 0.21 -0.01 -0.19 0.27 -0.03 7 6 -0.08 0.17 -0.03 -0.09 -0.04 0.11 -0.04 -0.03 -0.10 8 1 -0.38 0.13 -0.27 -0.33 -0.03 -0.18 0.04 -0.12 0.22 9 1 0.02 -0.12 -0.05 0.21 -0.24 0.06 -0.06 0.33 -0.10 10 6 -0.04 -0.06 0.00 0.04 0.06 -0.02 -0.01 -0.02 0.05 11 1 -0.33 0.02 -0.15 0.09 0.22 0.29 -0.10 -0.15 -0.27 12 1 0.17 0.02 -0.03 -0.11 -0.21 -0.01 0.19 0.27 0.03 13 6 0.02 -0.12 0.07 0.06 0.06 -0.10 -0.01 0.00 0.01 14 1 -0.10 -0.05 0.09 -0.02 0.02 -0.09 0.15 0.24 0.01 15 6 -0.02 -0.12 -0.07 0.06 -0.06 -0.10 0.01 0.00 -0.01 16 1 0.10 -0.05 -0.09 -0.02 -0.02 -0.09 -0.15 0.24 -0.01 13 14 15 A A A Frequencies -- 1072.5493 1077.4289 1108.3472 Red. masses -- 1.8493 3.0824 1.2247 Frc consts -- 1.2534 2.1082 0.8864 IR Inten -- 13.1829 0.6004 100.7951 Raman Activ -- 1.3669 13.0328 0.4297 Depolar (P) -- 0.7500 0.6605 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 -0.02 0.27 -0.09 0.02 -0.01 -0.03 0.00 2 1 0.02 0.30 0.30 0.35 -0.14 -0.02 -0.01 -0.05 -0.06 3 1 -0.22 -0.12 0.03 0.37 -0.17 0.01 0.02 0.02 0.00 4 6 -0.01 -0.06 0.00 -0.05 0.06 0.02 -0.08 -0.05 0.01 5 1 0.42 0.17 0.03 -0.06 0.19 -0.20 0.19 0.14 -0.04 6 1 -0.03 0.02 0.00 0.10 -0.06 0.00 0.48 0.34 -0.09 7 6 0.03 -0.17 -0.02 -0.27 -0.09 -0.02 -0.01 0.03 0.00 8 1 0.02 -0.30 0.30 -0.35 -0.14 0.02 -0.01 0.05 -0.06 9 1 -0.22 0.12 0.03 -0.37 -0.17 -0.01 0.02 -0.02 0.00 10 6 -0.01 0.06 0.00 0.05 0.06 -0.02 -0.08 0.05 0.01 11 1 0.42 -0.17 0.03 0.06 0.19 0.20 0.19 -0.14 -0.04 12 1 -0.03 -0.02 0.00 -0.10 -0.06 0.00 0.48 -0.34 -0.09 13 6 -0.04 0.06 -0.02 0.03 0.04 -0.05 0.01 -0.01 0.00 14 1 -0.05 0.09 -0.01 -0.03 0.09 -0.05 0.21 -0.17 -0.04 15 6 -0.04 -0.06 -0.02 -0.03 0.04 0.05 0.01 0.01 0.00 16 1 -0.05 -0.09 -0.01 0.03 0.09 0.05 0.21 0.17 -0.04 16 17 18 A A A Frequencies -- 1110.7187 1158.9892 1163.0585 Red. masses -- 1.2524 1.2155 1.1879 Frc consts -- 0.9103 0.9620 0.9468 IR Inten -- 43.1411 0.9493 0.6384 Raman Activ -- 2.8337 0.2445 8.5850 Depolar (P) -- 0.7498 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.01 2 1 -0.04 0.01 -0.01 -0.17 0.04 -0.02 0.07 -0.04 -0.02 3 1 -0.03 0.01 0.00 0.28 -0.08 -0.03 -0.04 -0.02 0.00 4 6 -0.08 -0.06 0.01 -0.04 0.01 0.05 0.04 0.03 -0.01 5 1 0.29 0.18 -0.04 0.10 0.25 -0.24 -0.32 -0.21 0.05 6 1 0.46 0.33 -0.09 0.11 -0.23 0.04 0.13 0.08 -0.02 7 6 0.01 0.00 0.00 -0.02 0.02 0.02 0.01 0.01 0.01 8 1 0.04 0.01 0.01 -0.17 -0.04 -0.02 -0.07 -0.04 0.02 9 1 0.03 0.01 0.00 0.28 0.08 -0.03 0.04 -0.02 0.00 10 6 0.08 -0.06 -0.01 -0.04 -0.01 0.05 -0.04 0.03 0.01 11 1 -0.29 0.18 0.04 0.10 -0.25 -0.24 0.32 -0.21 -0.05 12 1 -0.46 0.33 0.09 0.11 0.23 0.04 -0.13 0.08 0.02 13 6 -0.01 0.00 0.00 0.05 -0.02 -0.04 0.06 -0.04 -0.01 14 1 -0.16 0.12 0.03 -0.14 0.40 0.02 -0.46 0.31 0.09 15 6 0.01 0.00 0.00 0.05 0.02 -0.04 -0.06 -0.04 0.01 16 1 0.16 0.12 -0.03 -0.14 -0.40 0.02 0.46 0.31 -0.09 19 20 21 A A A Frequencies -- 1180.9494 1306.3251 1376.4288 Red. masses -- 1.3554 1.9531 1.1608 Frc consts -- 1.1137 1.9637 1.2957 IR Inten -- 6.9569 0.0138 0.5816 Raman Activ -- 1.6338 1.6960 21.3935 Depolar (P) -- 0.7500 0.5989 0.3742 Depolar (U) -- 0.8571 0.7491 0.5446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.01 0.01 0.14 -0.06 0.00 -0.01 2 1 -0.11 0.11 0.05 -0.10 -0.06 -0.14 0.58 -0.34 -0.10 3 1 0.17 -0.11 -0.01 0.07 0.30 0.12 -0.12 0.06 -0.01 4 6 0.03 0.04 0.03 -0.03 0.05 0.05 -0.02 0.01 0.00 5 1 -0.30 -0.06 -0.12 -0.16 0.15 -0.25 -0.05 0.00 -0.03 6 1 0.18 -0.15 0.02 0.18 -0.23 0.03 0.02 0.04 -0.01 7 6 0.00 -0.05 0.01 0.01 0.01 -0.14 0.06 0.00 0.01 8 1 -0.11 -0.11 0.05 0.10 -0.06 0.14 -0.58 -0.34 0.10 9 1 0.17 0.11 -0.01 -0.07 0.30 -0.12 0.12 0.06 0.01 10 6 0.03 -0.04 0.03 0.03 0.05 -0.05 0.02 0.01 0.00 11 1 -0.30 0.06 -0.12 0.16 0.15 0.25 0.05 0.00 0.03 12 1 0.18 0.15 0.02 -0.18 -0.23 -0.03 -0.02 0.04 0.01 13 6 -0.06 0.07 -0.03 -0.02 -0.06 0.11 -0.05 0.02 0.01 14 1 0.49 -0.03 -0.11 -0.18 -0.27 0.11 0.04 -0.05 -0.01 15 6 -0.06 -0.07 -0.03 0.02 -0.06 -0.11 0.05 0.02 -0.01 16 1 0.49 0.03 -0.11 0.18 -0.27 -0.11 -0.04 -0.05 0.01 22 23 24 A A A Frequencies -- 1387.1347 1464.0896 1465.2146 Red. masses -- 1.3261 1.2618 1.2490 Frc consts -- 1.5034 1.5936 1.5798 IR Inten -- 0.6766 0.0421 1.3026 Raman Activ -- 11.2390 21.4341 25.8828 Depolar (P) -- 0.7500 0.3109 0.7500 Depolar (U) -- 0.8571 0.4743 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 0.03 -0.01 0.00 0.01 -0.01 -0.02 2 1 -0.20 0.13 0.06 -0.04 0.02 0.00 -0.13 0.06 -0.01 3 1 0.45 -0.36 -0.13 -0.19 0.08 0.03 -0.01 -0.05 -0.02 4 6 0.02 -0.04 -0.03 -0.02 0.02 -0.08 0.02 -0.01 0.08 5 1 0.10 -0.10 0.16 0.00 0.01 -0.03 0.00 0.01 0.01 6 1 -0.07 0.09 -0.01 -0.19 0.25 -0.07 0.17 -0.24 0.08 7 6 -0.02 0.01 -0.06 -0.03 -0.01 0.00 0.01 0.01 -0.02 8 1 -0.20 -0.13 0.06 0.04 0.02 0.00 -0.13 -0.06 -0.01 9 1 0.45 0.36 -0.13 0.19 0.08 -0.03 -0.01 0.05 -0.02 10 6 0.02 0.04 -0.03 0.02 0.02 0.08 0.02 0.01 0.08 11 1 0.10 0.10 0.16 0.00 0.01 0.03 0.00 -0.01 0.01 12 1 -0.07 -0.09 -0.01 0.19 0.25 0.07 0.17 0.24 0.08 13 6 -0.03 -0.04 0.07 -0.01 0.00 -0.06 -0.01 0.01 -0.06 14 1 -0.01 -0.09 0.07 -0.34 -0.47 -0.07 -0.35 -0.49 -0.07 15 6 -0.03 0.04 0.07 0.01 0.00 0.06 -0.01 -0.01 -0.06 16 1 -0.01 0.09 0.07 0.34 -0.47 0.07 -0.35 0.49 -0.07 25 26 27 A A A Frequencies -- 1484.2268 1511.6642 1614.4538 Red. masses -- 1.2418 1.3230 1.1717 Frc consts -- 1.6118 1.7812 1.7993 IR Inten -- 1.0482 1.4546 2.2907 Raman Activ -- 6.8669 3.4961 11.0906 Depolar (P) -- 0.4949 0.7500 0.1589 Depolar (U) -- 0.6621 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 -0.08 0.08 0.01 -0.02 0.00 -0.01 2 1 0.04 -0.06 -0.01 0.57 -0.24 -0.04 0.01 0.07 0.17 3 1 0.62 -0.20 -0.05 0.24 -0.12 -0.03 0.16 0.09 -0.03 4 6 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.01 -0.01 0.02 5 1 0.04 -0.06 0.09 0.02 -0.04 0.06 -0.18 0.15 -0.40 6 1 -0.01 0.04 -0.02 0.09 -0.09 0.01 -0.23 0.34 0.01 7 6 0.07 0.02 -0.05 -0.08 -0.08 0.01 0.02 0.00 0.01 8 1 -0.04 -0.06 0.01 0.57 0.24 -0.04 -0.01 0.07 -0.17 9 1 -0.62 -0.20 0.05 0.24 0.12 -0.03 -0.16 0.09 0.03 10 6 0.00 -0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 -0.02 11 1 -0.04 -0.06 -0.09 0.02 0.04 0.06 0.18 0.15 0.40 12 1 0.01 0.04 0.02 0.09 0.09 0.01 0.23 0.34 -0.01 13 6 0.01 0.03 -0.03 0.01 -0.02 -0.03 -0.04 -0.06 -0.02 14 1 -0.13 -0.15 -0.03 -0.06 -0.04 -0.03 0.10 0.16 -0.02 15 6 -0.01 0.03 0.03 0.01 0.02 -0.03 0.04 -0.06 0.02 16 1 0.13 -0.15 0.03 -0.06 0.04 -0.03 -0.10 0.16 0.02 28 29 30 A A A Frequencies -- 1617.7557 1645.6650 1650.1144 Red. masses -- 1.1926 1.0836 1.1032 Frc consts -- 1.8389 1.7290 1.7698 IR Inten -- 3.0608 15.8259 1.3087 Raman Activ -- 16.5501 17.8122 12.1501 Depolar (P) -- 0.7500 0.7500 0.6449 Depolar (U) -- 0.8571 0.8571 0.7841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.02 -0.04 -0.03 -0.01 -0.05 -0.03 2 1 -0.03 -0.02 -0.05 0.11 0.13 0.46 0.12 0.11 0.44 3 1 -0.11 0.05 0.02 0.21 0.45 -0.05 0.14 0.46 -0.04 4 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 5 1 0.19 -0.16 0.43 0.01 -0.01 0.02 0.05 -0.05 0.13 6 1 0.24 -0.36 -0.02 0.02 -0.02 0.00 0.08 -0.10 -0.01 7 6 0.02 0.02 0.01 -0.02 0.04 -0.03 0.01 -0.05 0.03 8 1 -0.03 0.02 -0.05 0.11 -0.13 0.47 -0.12 0.11 -0.44 9 1 -0.11 -0.05 0.02 0.21 -0.45 -0.05 -0.14 0.46 0.04 10 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.19 0.16 0.43 0.01 0.01 0.02 -0.05 -0.05 -0.13 12 1 0.24 0.36 -0.02 0.02 0.02 0.00 -0.08 -0.10 0.01 13 6 -0.05 -0.07 -0.02 -0.01 0.00 0.00 0.02 0.01 0.00 14 1 0.11 0.18 -0.02 0.00 -0.02 -0.01 -0.05 -0.04 0.00 15 6 -0.05 0.07 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.00 16 1 0.11 -0.18 -0.02 0.00 0.02 -0.01 0.05 -0.04 0.00 31 32 33 A A A Frequencies -- 1858.3818 1858.8869 3183.9925 Red. masses -- 4.0327 4.0981 1.0617 Frc consts -- 8.2056 8.3433 6.3415 IR Inten -- 8.7153 6.5692 15.8641 Raman Activ -- 12.3986 31.8529 44.2875 Depolar (P) -- 0.7499 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.02 0.03 -0.01 -0.02 -0.04 0.00 2 1 0.05 -0.06 -0.05 -0.06 0.06 0.02 0.24 0.54 -0.24 3 1 -0.09 0.07 0.02 0.06 -0.10 -0.01 0.04 -0.01 0.30 4 6 0.14 -0.17 0.12 -0.14 0.17 -0.12 0.00 0.00 0.00 5 1 -0.03 -0.04 -0.33 0.03 0.05 0.34 0.00 0.00 0.00 6 1 -0.17 0.29 0.16 0.17 -0.29 -0.17 0.00 0.00 -0.01 7 6 0.02 0.02 0.01 0.02 0.03 0.01 -0.02 0.04 0.00 8 1 0.05 0.06 -0.05 0.06 0.06 -0.02 0.24 -0.54 -0.24 9 1 -0.09 -0.08 0.02 -0.06 -0.10 0.01 0.04 0.01 0.30 10 6 0.14 0.17 0.12 0.14 0.17 0.12 0.00 0.00 0.00 11 1 -0.03 0.04 -0.34 -0.03 0.05 -0.33 0.00 0.00 0.00 12 1 -0.17 -0.29 0.17 -0.17 -0.29 0.17 0.00 0.00 -0.01 13 6 -0.16 -0.20 -0.10 -0.15 -0.20 -0.10 0.00 0.00 0.00 14 1 0.13 0.23 -0.13 0.13 0.22 -0.13 0.00 0.00 0.00 15 6 -0.15 0.20 -0.10 0.16 -0.20 0.10 0.00 0.00 0.00 16 1 0.13 -0.22 -0.13 -0.13 0.22 0.13 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3197.6347 3224.6376 3241.0668 Red. masses -- 1.0595 1.1019 1.0986 Frc consts -- 6.3827 6.7508 6.7994 IR Inten -- 51.9200 6.9394 27.3652 Raman Activ -- 185.6308 103.6688 24.4824 Depolar (P) -- 0.0854 0.7472 0.7500 Depolar (U) -- 0.1573 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.01 0.03 -0.06 0.00 0.02 -0.06 2 1 0.23 0.49 -0.22 -0.16 -0.34 0.14 -0.12 -0.24 0.10 3 1 0.05 -0.01 0.40 0.08 0.00 0.57 0.09 0.00 0.63 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 7 6 0.02 -0.04 0.02 -0.01 0.03 0.06 0.00 -0.02 -0.06 8 1 -0.22 0.49 0.22 0.16 -0.34 -0.14 -0.12 0.24 0.10 9 1 -0.05 -0.01 -0.40 -0.08 0.00 -0.57 0.09 0.00 0.63 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 -0.01 0.01 0.00 0.06 -0.02 0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 -0.01 -0.11 37 38 39 A A A Frequencies -- 3303.3207 3305.0099 3316.5956 Red. masses -- 1.0701 1.0687 1.0854 Frc consts -- 6.8801 6.8778 7.0344 IR Inten -- 2.1080 37.1217 6.4201 Raman Activ -- 21.1212 20.8528 6.4843 Depolar (P) -- 0.5642 0.7500 0.7203 Depolar (U) -- 0.7214 0.8571 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 3 1 0.00 0.00 -0.04 -0.01 0.00 -0.09 -0.01 0.00 -0.05 4 6 0.02 -0.02 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.03 5 1 -0.15 0.26 0.16 -0.16 0.28 0.17 0.11 -0.19 -0.12 6 1 -0.04 -0.02 -0.30 -0.04 -0.02 -0.31 0.06 0.03 0.45 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 9 1 0.00 0.00 0.04 -0.01 0.00 -0.09 -0.01 0.00 -0.05 10 6 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.03 11 1 0.15 0.27 -0.16 -0.16 -0.28 0.17 0.12 0.20 -0.13 12 1 0.04 -0.02 0.30 -0.04 0.02 -0.31 0.06 -0.03 0.47 13 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.01 0.00 0.04 14 1 0.06 -0.05 0.53 -0.06 0.05 -0.49 -0.06 0.04 -0.47 15 6 0.00 0.01 0.04 0.00 0.01 0.04 0.01 0.00 0.04 16 1 -0.06 -0.05 -0.53 -0.06 -0.05 -0.50 -0.05 -0.04 -0.44 40 41 42 A A A Frequencies -- 3316.7060 3385.4907 3385.8749 Red. masses -- 1.0837 1.1138 1.1138 Frc consts -- 7.0236 7.5218 7.5232 IR Inten -- 2.5985 9.9729 32.0731 Raman Activ -- 224.1232 78.0988 48.3868 Depolar (P) -- 0.1383 0.5339 0.7500 Depolar (U) -- 0.2430 0.6962 0.8571 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 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 4 6 -0.02 0.02 -0.03 0.02 -0.04 -0.05 0.02 -0.04 -0.05 5 1 0.13 -0.22 -0.14 -0.25 0.42 0.25 -0.25 0.42 0.25 6 1 0.06 0.03 0.49 0.06 0.02 0.42 0.06 0.02 0.42 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 10 6 0.02 0.02 0.03 -0.02 -0.04 0.05 0.02 0.04 -0.05 11 1 -0.12 -0.21 0.13 0.25 0.42 -0.25 -0.25 -0.42 0.25 12 1 -0.06 0.03 -0.46 -0.06 0.02 -0.42 0.06 -0.02 0.42 13 6 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.05 -0.04 0.41 -0.01 0.01 -0.12 0.02 -0.01 0.12 15 6 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 -0.05 -0.04 -0.44 0.01 0.01 0.12 0.02 0.01 0.12 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 314.13177 825.449831011.72266 X 0.99996 0.00000 0.00921 Y 0.00000 1.00000 -0.00001 Z -0.00921 0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27572 0.10493 0.08561 Rotational constants (GHZ): 5.74517 2.18637 1.78383 Zero-point vibrational energy 401602.8 (Joules/Mol) 95.98538 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.66 140.68 162.81 416.74 556.19 (Kelvin) 669.78 695.83 982.79 1049.38 1263.59 1336.78 1512.08 1543.16 1550.18 1594.66 1598.07 1667.52 1673.38 1699.12 1879.51 1980.37 1995.77 2106.50 2108.11 2135.47 2174.94 2322.84 2327.59 2367.74 2374.14 2673.79 2674.52 4581.05 4600.68 4639.53 4663.17 4752.74 4755.17 4771.84 4771.99 4870.96 4871.51 Zero-point correction= 0.152962 (Hartree/Particle) Thermal correction to Energy= 0.159875 Thermal correction to Enthalpy= 0.160819 Thermal correction to Gibbs Free Energy= 0.121523 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531792 Sum of electronic and thermal Enthalpies= -231.530848 Sum of electronic and thermal Free Energies= -231.570144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.323 23.329 82.707 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.546 17.368 16.514 Vibration 1 0.597 1.972 4.361 Vibration 2 0.603 1.951 3.498 Vibration 3 0.607 1.939 3.214 Vibration 4 0.686 1.693 1.476 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.126949D-55 -55.896371 -128.706150 Total V=0 0.289281D+15 14.461320 33.298420 Vib (Bot) 0.236894D-68 -68.625446 -158.015930 Vib (Bot) 1 0.327602D+01 0.515347 1.186630 Vib (Bot) 2 0.209977D+01 0.322173 0.741830 Vib (Bot) 3 0.180872D+01 0.257372 0.592622 Vib (Bot) 4 0.660351D+00 -0.180225 -0.414983 Vib (Bot) 5 0.465556D+00 -0.332028 -0.764524 Vib (Bot) 6 0.363697D+00 -0.439260 -1.011433 Vib (Bot) 7 0.344744D+00 -0.462504 -1.064954 Vib (V=0) 0.539814D+02 1.732244 3.988640 Vib (V=0) 1 0.381396D+01 0.581376 1.338668 Vib (V=0) 2 0.265848D+01 0.424634 0.977756 Vib (V=0) 3 0.237656D+01 0.375949 0.865655 Vib (V=0) 4 0.132829D+01 0.123293 0.283892 Vib (V=0) 5 0.118319D+01 0.073053 0.168210 Vib (V=0) 6 0.111828D+01 0.048552 0.111796 Vib (V=0) 7 0.110733D+01 0.044277 0.101951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183349D+06 5.263278 12.119146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076663 0.000024950 -0.000045908 2 1 0.000028139 -0.000001250 0.000006647 3 1 0.000010801 0.000016720 0.000009207 4 6 0.000036607 -0.000073364 -0.000050564 5 1 0.000005199 0.000017481 0.000016059 6 1 0.000001356 0.000021973 -0.000010374 7 6 -0.000076365 -0.000029045 0.000045916 8 1 0.000027990 0.000002640 -0.000006726 9 1 0.000011734 -0.000015940 -0.000009092 10 6 0.000031552 0.000072377 0.000049808 11 1 0.000006275 -0.000016700 -0.000015825 12 1 0.000002257 -0.000021423 0.000009938 13 6 0.000000123 0.000014172 -0.000047949 14 1 -0.000003569 -0.000025437 -0.000016561 15 6 -0.000001132 -0.000013082 0.000048147 16 1 -0.000004302 0.000025927 0.000017277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076663 RMS 0.000031372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070596 RMS 0.000020805 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 --- 0.00162 0.00209 0.00348 0.02405 0.02463 Eigenvalues --- 0.03666 0.03731 0.04752 0.05154 0.05163 Eigenvalues --- 0.05230 0.05244 0.05292 0.08771 0.09648 Eigenvalues --- 0.12648 0.12736 0.12940 0.13487 0.14048 Eigenvalues --- 0.14489 0.15717 0.16042 0.19307 0.20066 Eigenvalues --- 0.22575 0.24554 0.29868 0.33085 0.33109 Eigenvalues --- 0.36329 0.36329 0.37260 0.37517 0.38903 Eigenvalues --- 0.38930 0.39524 0.39530 0.39970 0.39980 Eigenvalues --- 0.74356 0.74450 Angle between quadratic step and forces= 69.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046975 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 -0.00002 0.00000 -0.00007 -0.00007 2.05405 R2 2.05028 -0.00001 0.00000 -0.00004 -0.00004 2.05025 R3 2.93066 -0.00001 0.00000 -0.00004 -0.00004 2.93062 R4 2.85007 0.00005 0.00000 0.00021 0.00021 2.85028 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R7 2.48614 0.00007 0.00000 0.00009 0.00009 2.48623 R8 2.05412 -0.00002 0.00000 -0.00007 -0.00007 2.05405 R9 2.05028 -0.00001 0.00000 -0.00004 -0.00004 2.05025 R10 2.85007 0.00005 0.00000 0.00021 0.00021 2.85028 R11 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R13 2.48614 0.00007 0.00000 0.00009 0.00009 2.48623 R14 2.03487 0.00001 0.00000 0.00003 0.00003 2.03491 R15 2.03487 0.00002 0.00000 0.00004 0.00004 2.03491 A1 1.87534 0.00000 0.00000 0.00021 0.00021 1.87555 A2 1.89159 0.00002 0.00000 0.00017 0.00017 1.89176 A3 1.90761 0.00000 0.00000 -0.00010 -0.00010 1.90751 A4 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91201 A5 1.91949 0.00002 0.00000 0.00006 0.00006 1.91956 A6 1.95582 -0.00004 0.00000 -0.00030 -0.00030 1.95551 A7 2.02964 0.00002 0.00000 0.00016 0.00016 2.02981 A8 2.12661 -0.00002 0.00000 -0.00013 -0.00013 2.12648 A9 2.12693 0.00000 0.00000 -0.00004 -0.00004 2.12690 A10 1.89159 0.00002 0.00000 0.00017 0.00017 1.89176 A11 1.91203 0.00000 0.00000 -0.00002 -0.00002 1.91201 A12 1.95582 -0.00004 0.00000 -0.00031 -0.00031 1.95551 A13 1.87534 0.00000 0.00000 0.00021 0.00021 1.87555 A14 1.90760 0.00000 0.00000 -0.00010 -0.00010 1.90751 A15 1.91949 0.00002 0.00000 0.00006 0.00006 1.91956 A16 2.02965 0.00002 0.00000 0.00016 0.00016 2.02981 A17 2.12660 -0.00002 0.00000 -0.00012 -0.00012 2.12648 A18 2.12694 0.00000 0.00000 -0.00004 -0.00004 2.12690 A19 2.18114 0.00002 0.00000 0.00010 0.00010 2.18124 A20 2.01289 -0.00003 0.00000 -0.00021 -0.00021 2.01268 A21 2.08915 0.00001 0.00000 0.00011 0.00011 2.08927 A22 2.18114 0.00002 0.00000 0.00010 0.00010 2.18124 A23 2.01289 -0.00003 0.00000 -0.00021 -0.00021 2.01268 A24 2.08916 0.00001 0.00000 0.00011 0.00011 2.08927 D1 -0.95050 -0.00002 0.00000 -0.00019 -0.00019 -0.95069 D2 1.09077 0.00000 0.00000 0.00015 0.00015 1.09092 D3 -3.05694 -0.00001 0.00000 0.00001 0.00001 -3.05694 D4 1.09078 0.00000 0.00000 0.00015 0.00015 1.09092 D5 3.13204 0.00001 0.00000 0.00049 0.00049 3.13254 D6 -1.01567 0.00001 0.00000 0.00035 0.00035 -1.01532 D7 -3.05695 -0.00001 0.00000 0.00002 0.00002 -3.05694 D8 -1.01568 0.00001 0.00000 0.00036 0.00036 -1.01532 D9 1.11979 0.00001 0.00000 0.00022 0.00022 1.12000 D10 2.02373 0.00001 0.00000 -0.00074 -0.00074 2.02299 D11 -1.11679 0.00000 0.00000 -0.00106 -0.00106 -1.11785 D12 -0.03111 -0.00001 0.00000 -0.00097 -0.00097 -0.03207 D13 3.11156 -0.00002 0.00000 -0.00130 -0.00130 3.11027 D14 -2.16231 0.00001 0.00000 -0.00079 -0.00079 -2.16310 D15 0.98036 0.00000 0.00000 -0.00112 -0.00112 0.97924 D16 -3.13844 -0.00002 0.00000 -0.00042 -0.00042 -3.13886 D17 0.00203 -0.00001 0.00000 -0.00008 -0.00008 0.00195 D18 0.00557 0.00001 0.00000 0.00016 0.00016 0.00573 D19 -3.13714 0.00002 0.00000 0.00050 0.00050 -3.13664 D20 -2.16257 0.00001 0.00000 -0.00053 -0.00053 -2.16310 D21 0.98011 0.00000 0.00000 -0.00087 -0.00087 0.97924 D22 2.02347 0.00001 0.00000 -0.00048 -0.00048 2.02299 D23 -1.11703 0.00000 0.00000 -0.00083 -0.00083 -1.11785 D24 -0.03136 -0.00001 0.00000 -0.00072 -0.00072 -0.03207 D25 3.11133 -0.00002 0.00000 -0.00106 -0.00106 3.11027 D26 -3.13842 -0.00002 0.00000 -0.00044 -0.00044 -3.13886 D27 0.00203 -0.00001 0.00000 -0.00008 -0.00008 0.00195 D28 0.00561 0.00001 0.00000 0.00013 0.00013 0.00573 D29 -3.13712 0.00002 0.00000 0.00049 0.00049 -3.13664 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.035642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G*|C6H10|YC8512|27-Jan-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq|| Title Card Required||0,1|C,-1.0533904489,-0.7505651244,-0.2874893426|H ,-1.9569220667,-1.2686881112,0.0235342904|H,-1.057893354,-0.7110258547 ,-1.3717231367|C,1.0456267484,-2.0868409622,-0.5848686608|H,1.88497871 06,-2.6241537211,-0.1864673269|H,0.9768186592,-2.0379259437,-1.6561266 364|C,-1.0944397334,0.6903288223,0.2845607843|H,-2.0246444235,1.157204 702,-0.0289750606|H,-1.0996953695,0.6505226085,1.3687811736|C,0.925683 3893,2.1419680175,0.587566913|H,1.7347929086,2.7253552122,0.1914093367 |H,0.8566658023,2.0893886708,1.6586383523|C,0.0677465242,1.5234591914, 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 14:34:01 2016.