Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7044. 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 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche 2.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/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=5,11=9,16=1,25=1,30=1,71=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=5,11=9,16=1,25=1,30=1,71=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 0.4566 -1.47516 0.07904 C -0.20567 -2.10588 1.02508 H 1.53298 -1.44287 0.11153 H 0.29668 -2.59689 1.83663 H -1.27949 -2.1549 1.0302 C -0.17352 -0.7566 -1.08731 H -1.251 -0.88096 -1.06379 H 0.1861 -1.19276 -2.01547 C -0.4566 1.47516 0.07904 C 0.20567 2.10588 1.02508 H -1.53298 1.44287 0.11153 H -0.29668 2.59689 1.83663 H 1.27949 2.1549 1.0302 C 0.17352 0.7566 -1.08731 H 1.251 0.88096 -1.06379 H -0.1861 1.19276 -2.01547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,3) 1.0774 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(2,4) 1.0733 estimate D2E/DX2 ! ! R5 R(2,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.3158 estimate D2E/DX2 ! ! R10 R(9,11) 1.0774 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(10,12) 1.0733 estimate D2E/DX2 ! ! R13 R(10,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.0449 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.2484 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8254 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.0987 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3343 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7809 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.4956 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.4945 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,14) 125.0449 estimate D2E/DX2 ! ! A15 A(11,9,14) 115.2484 estimate D2E/DX2 ! ! A16 A(9,10,12) 121.8254 estimate D2E/DX2 ! ! A17 A(9,10,13) 121.8742 estimate D2E/DX2 ! ! A18 A(12,10,13) 116.3 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7809 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4956 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.4945 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0987 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3343 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5275 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.1322 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.633 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.6637 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.1014 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -3.0987 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -121.0195 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 118.8336 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 177.3512 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 59.4303 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -60.7166 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -67.1915 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 55.0867 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 172.1709 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 55.0867 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 177.3649 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -65.5509 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 172.1709 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -65.5509 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 51.5333 estimate D2E/DX2 ! ! D20 D(11,9,10,12) -0.1322 estimate D2E/DX2 ! ! D21 D(11,9,10,13) 179.633 estimate D2E/DX2 ! ! D22 D(14,9,10,12) -179.6637 estimate D2E/DX2 ! ! D23 D(14,9,10,13) 0.1014 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 118.8336 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -3.0987 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -121.0195 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -60.7166 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 177.3512 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 59.4303 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 0.456597 -1.475158 0.079041 2 6 0 -0.205667 -2.105881 1.025083 3 1 0 1.532983 -1.442871 0.111526 4 1 0 0.296677 -2.596889 1.836628 5 1 0 -1.279495 -2.154895 1.030201 6 6 0 -0.173520 -0.756603 -1.087308 7 1 0 -1.251000 -0.880958 -1.063793 8 1 0 0.186105 -1.192765 -2.015466 9 6 0 -0.456597 1.475158 0.079041 10 6 0 0.205667 2.105881 1.025083 11 1 0 -1.532983 1.442871 0.111526 12 1 0 -0.296677 2.596889 1.836628 13 1 0 1.279495 2.154895 1.030201 14 6 0 0.173520 0.756603 -1.087308 15 1 0 1.251000 0.880958 -1.063793 16 1 0 -0.186105 1.192765 -2.015466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.077360 2.072938 0.000000 4 H 2.091164 1.073333 2.415820 0.000000 5 H 2.093027 1.074958 3.043184 1.824829 0.000000 6 C 1.507892 2.506747 2.195522 3.486709 2.768076 7 H 2.138932 2.637529 3.073708 3.708391 2.451232 8 H 2.130697 3.198782 2.529966 4.101514 3.514223 9 C 3.088411 3.712385 3.531908 4.498678 3.841764 10 C 3.712385 4.231800 3.897434 4.773147 4.512199 11 H 3.531908 3.897434 4.210421 4.758497 3.721846 12 H 4.498678 4.773147 4.758497 5.227562 4.918914 13 H 3.841764 4.512199 3.721846 4.918914 5.012257 14 C 2.534021 3.577680 2.850093 4.450897 3.882257 15 H 2.736499 3.925110 2.619364 4.628023 4.472652 16 H 3.452222 4.486244 3.798148 5.425236 4.656008 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736499 3.452222 0.000000 10 C 3.577680 3.925110 4.486244 1.315827 0.000000 11 H 2.850093 2.619364 3.798148 1.077360 2.072938 12 H 4.450897 4.628023 5.425236 2.091164 1.073333 13 H 3.882257 4.472652 4.656008 2.093027 1.074958 14 C 1.552492 2.170580 2.159090 1.507892 2.506747 15 H 2.170580 3.060123 2.517937 2.138932 2.637529 16 H 2.159090 2.517937 2.414392 2.130697 3.198782 11 12 13 14 15 11 H 0.000000 12 H 2.415820 0.000000 13 H 3.043184 1.824829 0.000000 14 C 2.195522 3.486709 2.768076 0.000000 15 H 3.073708 3.708391 2.451232 1.084887 0.000000 16 H 2.529966 4.101514 3.514223 1.086758 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267346 1.520887 -0.079041 2 6 0 -0.469019 2.063263 -1.025083 3 1 0 1.339239 1.624301 -0.111526 4 1 0 -0.032453 2.613580 -1.836628 5 1 0 -1.540479 1.976766 -1.030201 6 6 0 -0.267346 0.728755 1.087308 7 1 0 -1.351909 0.716540 1.063793 8 1 0 0.034538 1.206702 2.015466 9 6 0 -0.267346 -1.520887 -0.079041 10 6 0 0.469019 -2.063263 -1.025083 11 1 0 -1.339239 -1.624301 -0.111526 12 1 0 0.032453 -2.613580 -1.836628 13 1 0 1.540479 -1.976766 -1.030201 14 6 0 0.267346 -0.728755 1.087308 15 1 0 1.351909 -0.716540 1.063793 16 1 0 -0.034538 -1.206702 2.015466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326273 2.2748464 1.8233964 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2356517383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578783 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.548312 0.398272 -0.051179 -0.054759 0.268845 2 C 0.548312 5.185861 -0.040426 0.396277 0.399826 -0.078620 3 H 0.398272 -0.040426 0.462423 -0.002170 0.002328 -0.041344 4 H -0.051179 0.396277 -0.002170 0.467699 -0.021811 0.002621 5 H -0.054759 0.399826 0.002328 -0.021811 0.471516 -0.002003 6 C 0.268845 -0.078620 -0.041344 0.002621 -0.002003 5.459646 7 H -0.049950 0.001887 0.002264 0.000054 0.002350 0.391173 8 H -0.048455 0.000915 -0.000441 -0.000063 0.000067 0.387635 9 C 0.001074 0.000818 0.000144 0.000007 0.000060 -0.091709 10 C 0.000818 -0.000011 0.000025 0.000009 0.000002 0.000742 11 H 0.000144 0.000025 0.000013 0.000000 0.000032 -0.000211 12 H 0.000007 0.000009 0.000000 0.000000 0.000000 -0.000071 13 H 0.000060 0.000002 0.000032 0.000000 0.000000 -0.000006 14 C -0.091709 0.000742 -0.000211 -0.000071 -0.000006 0.246644 15 H -0.001501 0.000118 0.001932 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000048 -0.000032 0.000001 0.000000 -0.044728 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000818 0.000144 0.000007 2 C 0.001887 0.000915 0.000818 -0.000011 0.000025 0.000009 3 H 0.002264 -0.000441 0.000144 0.000025 0.000013 0.000000 4 H 0.000054 -0.000063 0.000007 0.000009 0.000000 0.000000 5 H 0.002350 0.000067 0.000060 0.000002 0.000032 0.000000 6 C 0.391173 0.387635 -0.091709 0.000742 -0.000211 -0.000071 7 H 0.500305 -0.023300 -0.001501 0.000118 0.001932 0.000000 8 H -0.023300 0.504489 0.003914 -0.000048 -0.000032 0.000001 9 C -0.001501 0.003914 5.267896 0.548312 0.398272 -0.051179 10 C 0.000118 -0.000048 0.548312 5.185861 -0.040426 0.396277 11 H 0.001932 -0.000032 0.398272 -0.040426 0.462423 -0.002170 12 H 0.000000 0.000001 -0.051179 0.396277 -0.002170 0.467699 13 H 0.000006 0.000000 -0.054759 0.399826 0.002328 -0.021811 14 C -0.041275 -0.044728 0.268845 -0.078620 -0.041344 0.002621 15 H 0.002894 -0.000989 -0.049950 0.001887 0.002264 0.000054 16 H -0.000989 -0.001539 -0.048455 0.000915 -0.000441 -0.000063 13 14 15 16 1 C 0.000060 -0.091709 -0.001501 0.003914 2 C 0.000002 0.000742 0.000118 -0.000048 3 H 0.000032 -0.000211 0.001932 -0.000032 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246644 -0.041275 -0.044728 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044728 -0.000989 -0.001539 9 C -0.054759 0.268845 -0.049950 -0.048455 10 C 0.399826 -0.078620 0.001887 0.000915 11 H 0.002328 -0.041344 0.002264 -0.000441 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471516 -0.002003 0.002350 0.000067 14 C -0.002003 5.459646 0.391173 0.387635 15 H 0.002350 0.391173 0.500305 -0.023300 16 H 0.000067 0.387635 -0.023300 0.504489 Mulliken charges: 1 1 C -0.191791 2 C -0.415687 3 H 0.217192 4 H 0.208625 5 H 0.202393 6 C -0.457339 7 H 0.214034 8 H 0.222574 9 C -0.191791 10 C -0.415687 11 H 0.217192 12 H 0.208625 13 H 0.202393 14 C -0.457339 15 H 0.214034 16 H 0.222574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 2 C -0.004670 6 C -0.020731 9 C 0.025401 10 C -0.004670 14 C -0.020731 Electronic spatial extent (au): = 723.6968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3293 YY= -41.9394 ZZ= -38.1959 XY= 0.6273 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4922 YY= -3.1179 ZZ= 0.6256 XY= 0.6273 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8838 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5659 XYZ= 0.9780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6325 YYYY= -679.1018 ZZZZ= -258.8034 XXXY= 30.4152 XXXZ= 0.0000 YYYX= 40.2535 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8861 XXZZ= -63.1810 YYZZ= -131.5674 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.9960 N-N= 2.192356517383D+02 E-N=-9.767325987806D+02 KE= 2.312753335790D+02 Symmetry A KE= 1.166859195842D+02 Symmetry B KE= 1.145894139948D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080199 -0.000165158 0.000369913 2 6 -0.000024278 -0.000030659 -0.000378294 3 1 -0.000329317 -0.000010983 0.000064015 4 1 -0.000027160 -0.000015997 -0.000007568 5 1 0.000342267 0.000001146 -0.000076299 6 6 0.000033016 -0.000013596 -0.000000040 7 1 0.000040618 -0.000004316 -0.000001711 8 1 -0.000001335 0.000015028 0.000029984 9 6 0.000080199 0.000165158 0.000369913 10 6 0.000024278 0.000030659 -0.000378294 11 1 0.000329317 0.000010983 0.000064015 12 1 0.000027160 0.000015997 -0.000007568 13 1 -0.000342267 -0.000001146 -0.000076299 14 6 -0.000033016 0.000013596 -0.000000040 15 1 -0.000040618 0.000004316 -0.000001711 16 1 0.000001335 -0.000015028 0.000029984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378294 RMS 0.000152198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772595 RMS 0.000213811 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23281376D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651447 RMS(Int)= 0.00022607 Iteration 2 RMS(Cart)= 0.00033107 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 4.85D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R2 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93378 0.00023 0.00000 0.00084 0.00084 2.93462 R9 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R10 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A3 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A15 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D2 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D3 -3.13572 -0.00007 0.00000 -0.00373 -0.00372 -3.13945 D4 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D5 -0.05408 0.00006 0.00000 0.02082 0.02082 -0.03326 D6 -2.11219 0.00022 0.00000 0.02267 0.02267 -2.08952 D7 2.07404 0.00027 0.00000 0.02388 0.02388 2.09792 D8 3.09536 -0.00005 0.00000 0.01451 0.01451 3.10988 D9 1.03725 0.00011 0.00000 0.01637 0.01637 1.05362 D10 -1.05970 0.00016 0.00000 0.01757 0.01757 -1.04213 D11 -1.17271 0.00001 0.00000 0.01510 0.01510 -1.15762 D12 0.96144 0.00009 0.00000 0.01731 0.01731 0.97875 D13 3.00495 -0.00003 0.00000 0.01554 0.01554 3.02049 D14 0.96144 0.00009 0.00000 0.01731 0.01731 0.97875 D15 3.09560 0.00018 0.00000 0.01951 0.01952 3.11512 D16 -1.14408 0.00006 0.00000 0.01775 0.01775 -1.12633 D17 3.00495 -0.00003 0.00000 0.01554 0.01554 3.02049 D18 -1.14408 0.00006 0.00000 0.01775 0.01775 -1.12633 D19 0.89943 -0.00006 0.00000 0.01598 0.01598 0.91541 D20 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D21 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D22 -3.13572 -0.00007 0.00000 -0.00373 -0.00372 -3.13945 D23 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D24 2.07404 0.00027 0.00000 0.02388 0.02388 2.09792 D25 -0.05408 0.00006 0.00000 0.02082 0.02082 -0.03326 D26 -2.11219 0.00022 0.00000 0.02267 0.02267 -2.08952 D27 -1.05970 0.00016 0.00000 0.01757 0.01757 -1.04213 D28 3.09536 -0.00005 0.00000 0.01451 0.01451 3.10988 D29 1.03725 0.00011 0.00000 0.01637 0.01637 1.05362 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.085168 0.001800 NO RMS Displacement 0.026452 0.001200 NO Predicted change in Energy=-2.636100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451287 -1.476696 0.089231 2 6 0 -0.216268 -2.131252 1.014605 3 1 0 1.525886 -1.428604 0.140220 4 1 0 0.279721 -2.624477 1.828690 5 1 0 -1.288409 -2.199964 0.998367 6 6 0 -0.170659 -0.757480 -1.081163 7 1 0 -1.247677 -0.886708 -1.067630 8 1 0 0.198737 -1.191548 -2.006404 9 6 0 -0.451287 1.476696 0.089231 10 6 0 0.216268 2.131252 1.014605 11 1 0 -1.525886 1.428604 0.140220 12 1 0 -0.279721 2.624477 1.828690 13 1 0 1.288409 2.199964 0.998367 14 6 0 0.170659 0.757480 -1.081163 15 1 0 1.247677 0.886708 -1.067630 16 1 0 -0.198737 1.191548 -2.006404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 H 1.076883 2.072044 0.000000 4 H 2.091065 1.073317 2.415361 0.000000 5 H 2.091934 1.074463 3.041656 1.824467 0.000000 6 C 1.507949 2.506306 2.195552 3.486511 2.766689 7 H 2.138433 2.635982 3.073306 3.706947 2.448397 8 H 2.129971 3.190888 2.534860 4.094849 3.501022 9 C 3.088230 3.732137 3.514625 4.514389 3.878806 10 C 3.732137 4.284394 3.892586 4.825321 4.585167 11 H 3.514625 3.892586 4.180545 4.747485 3.736218 12 H 4.514389 4.825321 4.747485 5.278682 4.998212 13 H 3.878806 4.585167 3.736218 4.998212 5.098957 14 C 2.537739 3.589809 2.847347 4.462821 3.898693 15 H 2.749226 3.948027 2.626209 4.653388 4.497513 16 H 3.454525 4.490857 3.800989 5.431289 4.660299 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086710 1.751096 0.000000 9 C 2.537739 2.749226 3.454525 0.000000 10 C 3.589809 3.948027 4.490857 1.315443 0.000000 11 H 2.847347 2.626209 3.800989 1.076883 2.072044 12 H 4.462821 4.653388 5.431289 2.091065 1.073317 13 H 3.898693 4.497513 4.660299 2.091934 1.074463 14 C 1.552934 2.171455 2.157677 1.507949 2.506306 15 H 2.171455 3.061339 2.510123 2.138433 2.635982 16 H 2.157677 2.510123 2.416015 2.129971 3.190888 11 12 13 14 15 11 H 0.000000 12 H 2.415361 0.000000 13 H 3.041656 1.824467 0.000000 14 C 2.195552 3.486511 2.766689 0.000000 15 H 3.073306 3.706947 2.448397 1.084827 0.000000 16 H 2.534860 4.094849 3.501022 1.086710 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263732 1.521426 -0.087958 2 6 0 -0.480195 2.087683 -1.013332 3 1 0 1.335946 1.607634 -0.138947 4 1 0 -0.049542 2.638876 -1.827417 5 1 0 -1.552540 2.022241 -0.997094 6 6 0 -0.263732 0.730306 1.082436 7 1 0 -1.348458 0.724299 1.068903 8 1 0 0.048688 1.207026 2.007677 9 6 0 -0.263732 -1.521426 -0.087958 10 6 0 0.480195 -2.087683 -1.013332 11 1 0 -1.335946 -1.607634 -0.138947 12 1 0 0.049542 -2.638876 -1.827417 13 1 0 1.552540 -2.022241 -0.997094 14 6 0 0.263732 -0.730306 1.082436 15 1 0 1.348458 -0.724299 1.068903 16 1 0 -0.048688 -1.207026 2.007677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982707 2.2417219 1.8083478 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0090930944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000269 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618456 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119663 0.000072675 -0.000115059 2 6 -0.000076252 -0.000235555 -0.000047172 3 1 0.000002364 0.000210693 0.000139017 4 1 -0.000003350 -0.000018238 -0.000027986 5 1 -0.000067929 0.000057024 0.000068270 6 6 0.000083867 0.000313822 0.000002150 7 1 -0.000037749 0.000111209 0.000047539 8 1 -0.000010021 -0.000059403 -0.000066760 9 6 -0.000119663 -0.000072675 -0.000115059 10 6 0.000076252 0.000235555 -0.000047172 11 1 -0.000002364 -0.000210693 0.000139017 12 1 0.000003350 0.000018238 -0.000027986 13 1 0.000067929 -0.000057024 0.000068270 14 6 -0.000083867 -0.000313822 0.000002150 15 1 0.000037749 -0.000111209 0.000047539 16 1 0.000010021 0.000059403 -0.000066760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313822 RMS 0.000112436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443498 RMS 0.000085303 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= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5693D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29581 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82221735D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04785 -1.04785 Iteration 1 RMS(Cart)= 0.05565406 RMS(Int)= 0.00120954 Iteration 2 RMS(Cart)= 0.00165928 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R2 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00088 -0.00345 -0.00258 2.93204 R9 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R10 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R12 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A2 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A3 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A4 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A14 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A15 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A16 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D2 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D3 -3.13945 -0.00002 -0.00390 0.00011 -0.00380 3.13994 D4 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D5 -0.03326 0.00011 0.02182 0.02775 0.04956 0.01630 D6 -2.08952 0.00008 0.02376 0.02649 0.05025 -2.03927 D7 2.09792 0.00009 0.02502 0.02615 0.05117 2.14908 D8 3.10988 0.00013 0.01521 0.03101 0.04622 -3.12709 D9 1.05362 0.00009 0.01715 0.02976 0.04691 1.10053 D10 -1.04213 0.00011 0.01841 0.02941 0.04783 -0.99430 D11 -1.15762 0.00006 0.01582 0.02527 0.04108 -1.11654 D12 0.97875 0.00004 0.01813 0.02391 0.04204 1.02080 D13 3.02049 0.00003 0.01628 0.02413 0.04042 3.06090 D14 0.97875 0.00004 0.01813 0.02391 0.04204 1.02080 D15 3.11512 0.00002 0.02045 0.02256 0.04301 -3.12505 D16 -1.12633 0.00001 0.01860 0.02278 0.04138 -1.08495 D17 3.02049 0.00003 0.01628 0.02413 0.04042 3.06090 D18 -1.12633 0.00001 0.01860 0.02278 0.04138 -1.08495 D19 0.91541 0.00000 0.01675 0.02300 0.03975 0.95516 D20 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D21 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D22 -3.13945 -0.00002 -0.00390 0.00011 -0.00380 3.13994 D23 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D24 2.09792 0.00009 0.02502 0.02615 0.05117 2.14908 D25 -0.03326 0.00011 0.02182 0.02775 0.04956 0.01630 D26 -2.08952 0.00008 0.02376 0.02649 0.05025 -2.03927 D27 -1.04213 0.00011 0.01841 0.02941 0.04783 -0.99430 D28 3.10988 0.00013 0.01521 0.03101 0.04622 -3.12709 D29 1.05362 0.00009 0.01715 0.02976 0.04691 1.10053 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.164318 0.001800 NO RMS Displacement 0.055380 0.001200 NO Predicted change in Energy=-3.712735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437600 -1.471835 0.111212 2 6 0 -0.240632 -2.174510 0.992411 3 1 0 1.505476 -1.379048 0.210827 4 1 0 0.240147 -2.664325 1.817529 5 1 0 -1.307000 -2.286918 0.927895 6 6 0 -0.164361 -0.758175 -1.072847 7 1 0 -1.240378 -0.896078 -1.081301 8 1 0 0.227483 -1.190607 -1.989811 9 6 0 -0.437600 1.471835 0.111212 10 6 0 0.240632 2.174510 0.992411 11 1 0 -1.505476 1.379048 0.210827 12 1 0 -0.240147 2.664325 1.817529 13 1 0 1.307000 2.286918 0.927895 14 6 0 0.164361 0.758175 -1.072847 15 1 0 1.240378 0.896078 -1.081301 16 1 0 -0.227483 1.190607 -1.989811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 H 1.076518 2.071841 0.000000 4 H 2.091062 1.073261 2.415468 0.000000 5 H 2.091641 1.074215 3.041124 1.824157 0.000000 6 C 1.507867 2.505416 2.195828 3.485873 2.765076 7 H 2.137568 2.633280 3.072877 3.704305 2.444534 8 H 2.130149 3.175034 2.551780 4.082627 3.474125 9 C 3.071020 3.756479 3.451522 4.525337 3.943481 10 C 3.756479 4.375567 3.852075 4.908681 4.722675 11 H 3.451522 3.852075 4.083250 4.688023 3.740707 12 H 4.525337 4.908681 4.688023 5.350252 5.142415 13 H 3.943481 4.722675 3.740707 5.142415 5.268108 14 C 2.539605 3.609702 2.830924 4.480348 3.929435 15 H 2.770117 3.990261 2.629843 4.698952 4.545049 16 H 3.456187 4.496424 3.801195 5.438292 4.665999 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086905 1.751215 0.000000 9 C 2.539605 2.770117 3.456187 0.000000 10 C 3.609702 3.990261 4.496424 1.315395 0.000000 11 H 2.830924 2.629843 3.801195 1.076518 2.071841 12 H 4.480348 4.698952 5.438292 2.091062 1.073261 13 H 3.929435 4.545049 4.665999 2.091641 1.074215 14 C 1.551571 2.170234 2.154660 1.507867 2.505416 15 H 2.170234 3.060388 2.491104 2.137568 2.633280 16 H 2.154660 2.491104 2.424289 2.130149 3.175034 11 12 13 14 15 11 H 0.000000 12 H 2.415468 0.000000 13 H 3.041124 1.824157 0.000000 14 C 2.195828 3.485873 2.765076 0.000000 15 H 3.072877 3.704305 2.444534 1.084851 0.000000 16 H 2.551780 4.082627 3.474125 1.086905 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255349 1.514129 -0.108177 2 6 0 -0.503307 2.129103 -0.989376 3 1 0 1.326582 1.551906 -0.207793 4 1 0 -0.085668 2.673754 -1.814495 5 1 0 -1.575430 2.110986 -0.924860 6 6 0 -0.255349 0.732557 1.075881 7 1 0 -1.340151 0.738573 1.084336 8 1 0 0.080994 1.209436 1.992846 9 6 0 -0.255349 -1.514129 -0.108177 10 6 0 0.503307 -2.129103 -0.989376 11 1 0 -1.326582 -1.551906 -0.207793 12 1 0 0.085668 -2.673754 -1.814495 13 1 0 1.575430 -2.110986 -0.924860 14 6 0 0.255349 -0.732557 1.075881 15 1 0 1.340151 -0.738573 1.084336 16 1 0 -0.080994 -1.209436 1.992846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224650 2.1935108 1.7868402 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654633828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000541 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691658994 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169826 0.000190884 -0.000181094 2 6 0.000006895 -0.000082222 0.000240734 3 1 0.000223294 0.000140134 0.000087456 4 1 0.000033103 -0.000046617 -0.000027309 5 1 -0.000285501 -0.000049991 0.000021026 6 6 -0.000078258 0.000282357 -0.000158372 7 1 -0.000062639 0.000019840 0.000038842 8 1 -0.000124359 -0.000184837 -0.000021281 9 6 -0.000169826 -0.000190884 -0.000181094 10 6 -0.000006895 0.000082222 0.000240734 11 1 -0.000223294 -0.000140134 0.000087456 12 1 -0.000033103 0.000046617 -0.000027309 13 1 0.000285501 0.000049991 0.000021026 14 6 0.000078258 -0.000282357 -0.000158372 15 1 0.000062639 -0.000019840 0.000038842 16 1 0.000124359 0.000184837 -0.000021281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285501 RMS 0.000143656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546883 RMS 0.000156982 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2888D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24961 0.29953 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40098 Eigenvalues --- 0.62983 0.67085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00339459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14473 -0.37598 0.23125 Iteration 1 RMS(Cart)= 0.00839191 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R2 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R10 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A3 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A15 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D2 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D3 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D4 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D5 0.01630 0.00005 0.00236 0.00988 0.01224 0.02854 D6 -2.03927 0.00004 0.00203 0.01076 0.01278 -2.02648 D7 2.14908 -0.00004 0.00188 0.00983 0.01172 2.16080 D8 -3.12709 0.00009 0.00333 0.00888 0.01221 -3.11487 D9 1.10053 0.00008 0.00300 0.00976 0.01276 1.11329 D10 -0.99430 -0.00001 0.00286 0.00883 0.01169 -0.98261 D11 -1.11654 -0.00001 0.00245 -0.00797 -0.00551 -1.12205 D12 1.02080 -0.00007 0.00208 -0.00834 -0.00626 1.01454 D13 3.06090 0.00003 0.00226 -0.00782 -0.00557 3.05534 D14 1.02080 -0.00007 0.00208 -0.00834 -0.00626 1.01454 D15 -3.12505 -0.00013 0.00171 -0.00871 -0.00700 -3.13206 D16 -1.08495 -0.00003 0.00188 -0.00820 -0.00631 -1.09126 D17 3.06090 0.00003 0.00226 -0.00782 -0.00557 3.05534 D18 -1.08495 -0.00003 0.00188 -0.00820 -0.00631 -1.09126 D19 0.95516 0.00007 0.00206 -0.00768 -0.00562 0.94954 D20 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D21 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D22 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D23 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D24 2.14908 -0.00004 0.00188 0.00983 0.01172 2.16080 D25 0.01630 0.00005 0.00236 0.00988 0.01224 0.02854 D26 -2.03927 0.00004 0.00203 0.01076 0.01278 -2.02648 D27 -0.99430 -0.00001 0.00286 0.00883 0.01169 -0.98261 D28 -3.12709 0.00009 0.00333 0.00888 0.01221 -3.11487 D29 1.10053 0.00008 0.00300 0.00976 0.01276 1.11329 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027349 0.001800 NO RMS Displacement 0.008398 0.001200 NO Predicted change in Energy=-4.932772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435642 -1.472324 0.112343 2 6 0 -0.240932 -2.182562 0.989058 3 1 0 1.502918 -1.373782 0.215179 4 1 0 0.240961 -2.674226 1.812450 5 1 0 -1.306686 -2.301390 0.921294 6 6 0 -0.167498 -0.757321 -1.070567 7 1 0 -1.244127 -0.891166 -1.075441 8 1 0 0.219405 -1.192490 -1.988402 9 6 0 -0.435642 1.472324 0.112343 10 6 0 0.240932 2.182562 0.989058 11 1 0 -1.502918 1.373782 0.215179 12 1 0 -0.240961 2.674226 1.812450 13 1 0 1.306686 2.301390 0.921294 14 6 0 0.167498 0.757321 -1.070567 15 1 0 1.244127 0.891166 -1.075441 16 1 0 -0.219405 1.192490 -1.988402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315607 0.000000 3 H 1.076738 2.072203 0.000000 4 H 2.091132 1.073280 2.415567 0.000000 5 H 2.092238 1.074497 3.041863 1.824385 0.000000 6 C 1.508072 2.505745 2.196237 3.486137 2.765756 7 H 2.137802 2.633678 3.073251 3.704687 2.445321 8 H 2.130304 3.171344 2.556569 4.079520 3.467700 9 C 3.070844 3.763606 3.445128 4.532332 3.956518 10 C 3.763606 4.391640 3.852153 4.926091 4.744001 11 H 3.445128 3.852153 4.072365 4.688151 3.747532 12 H 4.532332 4.926091 4.688151 5.370121 5.165916 13 H 3.956518 4.744001 3.747532 5.165916 5.292948 14 C 2.538207 3.612725 2.824552 4.482488 3.936552 15 H 2.765965 3.989406 2.619669 4.696624 4.548188 16 H 3.455929 4.500745 3.795777 5.441499 4.675009 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086962 1.751062 0.000000 9 C 2.538207 2.765965 3.455929 0.000000 10 C 3.612725 3.989406 4.500745 1.315607 0.000000 11 H 2.824552 2.619669 3.795777 1.076738 2.072203 12 H 4.482488 4.696624 5.441499 2.091132 1.073280 13 H 3.936552 4.548188 4.675009 2.092238 1.074497 14 C 1.551246 2.170304 2.155662 1.508072 2.505745 15 H 2.170304 3.060737 2.495029 2.137802 2.633678 16 H 2.155662 2.495029 2.425011 2.130304 3.171344 11 12 13 14 15 11 H 0.000000 12 H 2.415567 0.000000 13 H 3.041863 1.824385 0.000000 14 C 2.196237 3.486137 2.765756 0.000000 15 H 3.073251 3.704687 2.445321 1.084927 0.000000 16 H 2.556569 4.079520 3.467700 1.086962 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256726 1.513807 -0.109296 2 6 0 -0.499812 2.138180 -0.986011 3 1 0 1.328133 1.543406 -0.212132 4 1 0 -0.080072 2.683866 -1.809403 5 1 0 -1.572130 2.128904 -0.918247 6 6 0 -0.256726 0.731904 1.073614 7 1 0 -1.341634 0.736239 1.078488 8 1 0 0.075449 1.210156 1.991449 9 6 0 -0.256726 -1.513807 -0.109296 10 6 0 0.499812 -2.138180 -0.986011 11 1 0 -1.328133 -1.543406 -0.212132 12 1 0 0.080072 -2.683866 -1.809403 13 1 0 1.572130 -2.128904 -0.918247 14 6 0 0.256726 -0.731904 1.073614 15 1 0 1.341634 -0.736239 1.078488 16 1 0 -0.075449 -1.210156 1.991449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477753 2.1837426 1.7825008 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038372458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000959 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004544 0.000034760 0.000024429 2 6 0.000028733 -0.000116437 0.000005906 3 1 0.000055616 0.000078286 0.000028514 4 1 0.000005407 0.000020555 0.000013384 5 1 -0.000078636 0.000038859 0.000042460 6 6 0.000068290 0.000190396 -0.000140404 7 1 -0.000006066 0.000035096 0.000024401 8 1 -0.000040166 -0.000078209 0.000001309 9 6 -0.000004544 -0.000034760 0.000024429 10 6 -0.000028733 0.000116437 0.000005906 11 1 -0.000055616 -0.000078286 0.000028514 12 1 -0.000005407 -0.000020555 0.000013384 13 1 0.000078636 -0.000038859 0.000042460 14 6 -0.000068290 -0.000190396 -0.000140404 15 1 0.000006066 -0.000035096 0.000024401 16 1 0.000040166 0.000078209 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190396 RMS 0.000066655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266787 RMS 0.000073130 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3934D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22616 0.28738 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61714315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13772 0.00444 -0.47955 0.33740 Iteration 1 RMS(Cart)= 0.00230131 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 3.10D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R2 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R10 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A3 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A15 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D2 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D3 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D4 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D5 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D6 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D7 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D8 -3.11487 0.00006 0.00336 0.00056 0.00392 -3.11095 D9 1.11329 0.00003 0.00290 0.00103 0.00393 1.11723 D10 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D11 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D13 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D14 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D15 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D16 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D17 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D18 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D19 0.94954 0.00004 -0.00052 0.00080 0.00028 0.94982 D20 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D21 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D22 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D23 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D24 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D25 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D26 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D27 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D28 -3.11487 0.00006 0.00336 0.00056 0.00392 -3.11095 D29 1.11329 0.00003 0.00290 0.00103 0.00393 1.11723 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008372 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.347786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435026 -1.470514 0.112427 2 6 0 -0.241282 -2.181199 0.989078 3 1 0 1.501994 -1.369352 0.216842 4 1 0 0.240601 -2.670714 1.813769 5 1 0 -1.306964 -2.301287 0.920863 6 6 0 -0.167804 -0.757095 -1.071843 7 1 0 -1.244527 -0.890238 -1.076090 8 1 0 0.218427 -1.194042 -1.989130 9 6 0 -0.435026 1.470514 0.112427 10 6 0 0.241282 2.181199 0.989078 11 1 0 -1.501994 1.369352 0.216842 12 1 0 -0.240601 2.670714 1.813769 13 1 0 1.306964 2.301287 0.920863 14 6 0 0.167804 0.757095 -1.071843 15 1 0 1.244527 0.890238 -1.076090 16 1 0 -0.218427 1.194042 -1.989130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315668 0.000000 3 H 1.076826 2.072306 0.000000 4 H 2.091135 1.073291 2.415540 0.000000 5 H 2.092434 1.074594 3.042103 1.824477 0.000000 6 C 1.508266 2.506164 2.196312 3.486472 2.766421 7 H 2.137801 2.634008 3.073206 3.704995 2.445972 8 H 2.130703 3.171046 2.558240 4.079595 3.467112 9 C 3.067025 3.760460 3.439155 4.527782 3.954786 10 C 3.760460 4.389006 3.846056 4.921501 4.742826 11 H 3.439155 3.846056 4.065026 4.680699 3.742629 12 H 4.527782 4.921501 4.680699 5.363060 5.162868 13 H 3.954786 4.742826 3.742629 5.162868 5.293043 14 C 2.536956 3.612245 2.821798 4.481287 3.936943 15 H 2.764239 3.988266 2.616048 4.694628 4.547940 16 H 3.455923 4.501388 3.794357 5.441424 4.676569 6 7 8 9 10 6 C 0.000000 7 H 1.084932 0.000000 8 H 1.086974 1.751049 0.000000 9 C 2.536956 2.764239 3.455923 0.000000 10 C 3.612245 3.988266 4.501388 1.315668 0.000000 11 H 2.821798 2.616048 3.794357 1.076826 2.072306 12 H 4.481287 4.694628 5.441424 2.091135 1.073291 13 H 3.936943 4.547940 4.676569 2.092434 1.074594 14 C 1.550937 2.169886 2.156598 1.508266 2.506164 15 H 2.169886 3.060307 2.496146 2.137801 2.634008 16 H 2.156598 2.496146 2.427712 2.130703 3.171046 11 12 13 14 15 11 H 0.000000 12 H 2.415540 0.000000 13 H 3.042103 1.824477 0.000000 14 C 2.196312 3.486472 2.766421 0.000000 15 H 3.073206 3.704995 2.445972 1.084932 0.000000 16 H 2.558240 4.079595 3.467112 1.086974 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256784 1.511861 -0.109635 2 6 0 -0.499357 2.136934 -0.986285 3 1 0 1.328205 1.538500 -0.214049 4 1 0 -0.079208 2.680360 -1.810977 5 1 0 -1.571756 2.129239 -0.918070 6 6 0 -0.256784 0.731720 1.074635 7 1 0 -1.341700 0.735671 1.078883 8 1 0 0.074655 1.211558 1.991923 9 6 0 -0.256784 -1.511861 -0.109635 10 6 0 0.499357 -2.136934 -0.986285 11 1 0 -1.328205 -1.538500 -0.214049 12 1 0 0.079208 -2.680360 -1.810977 13 1 0 1.571756 -2.129239 -0.918070 14 6 0 0.256784 -0.731720 1.074635 15 1 0 1.341700 -0.735671 1.078883 16 1 0 -0.074655 -1.211558 1.991923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429670 2.1870280 1.7840765 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375948414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011928 -0.000020173 0.000030485 2 6 -0.000008520 0.000025446 0.000001726 3 1 0.000001499 0.000006626 -0.000008947 4 1 0.000001458 -0.000003895 -0.000010643 5 1 0.000003325 -0.000008770 -0.000002189 6 6 -0.000016620 0.000045791 -0.000021657 7 1 -0.000011136 0.000000906 -0.000001866 8 1 0.000008271 0.000015139 0.000013090 9 6 -0.000011928 0.000020173 0.000030485 10 6 0.000008520 -0.000025446 0.000001726 11 1 -0.000001499 -0.000006626 -0.000008947 12 1 -0.000001458 0.000003895 -0.000010643 13 1 -0.000003325 0.000008770 -0.000002189 14 6 0.000016620 -0.000045791 -0.000021657 15 1 0.000011136 -0.000000906 -0.000001866 16 1 -0.000008271 -0.000015139 0.000013090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045791 RMS 0.000015799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057504 RMS 0.000010086 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= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5100D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68100009D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88877 0.14248 -0.00097 -0.07225 0.04196 Iteration 1 RMS(Cart)= 0.00082437 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.10D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R2 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R10 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A3 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A15 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D2 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D3 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D4 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D5 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D6 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D7 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D8 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D9 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D10 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D11 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D12 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D13 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D14 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D15 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D16 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D17 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D18 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D19 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D20 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D21 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D22 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D23 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D24 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D25 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D26 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D27 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D28 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D29 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.557156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434756 -1.470324 0.112797 2 6 0 -0.241654 -2.181674 0.988817 3 1 0 1.501596 -1.368476 0.217856 4 1 0 0.240072 -2.671246 1.813557 5 1 0 -1.307190 -2.302593 0.919822 6 6 0 -0.167787 -0.757040 -1.071731 7 1 0 -1.244513 -0.890261 -1.076371 8 1 0 0.218872 -1.193957 -1.988832 9 6 0 -0.434756 1.470324 0.112797 10 6 0 0.241654 2.181674 0.988817 11 1 0 -1.501596 1.368476 0.217856 12 1 0 -0.240072 2.671246 1.813557 13 1 0 1.307190 2.302593 0.919822 14 6 0 0.167787 0.757040 -1.071731 15 1 0 1.244513 0.890261 -1.076371 16 1 0 -0.218872 1.193957 -1.988832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.076828 2.072341 0.000000 4 H 2.091101 1.073284 2.415557 0.000000 5 H 2.092448 1.074592 3.042139 1.824469 0.000000 6 C 1.508290 2.506171 2.196298 3.486462 2.766452 7 H 2.137882 2.634098 3.073244 3.705076 2.446098 8 H 2.130687 3.170814 2.558380 4.079338 3.466728 9 C 3.066507 3.760557 3.437919 4.527757 3.955672 10 C 3.760557 4.390033 3.845179 4.922502 4.744716 11 H 3.437919 3.845179 4.063259 4.679639 3.742633 12 H 4.527757 4.922502 4.679639 5.364024 5.164938 13 H 3.955672 4.744716 3.742633 5.164938 5.295539 14 C 2.536834 3.612414 2.821329 4.481434 3.937410 15 H 2.764451 3.988794 2.615914 4.695202 4.548659 16 H 3.455788 4.501311 3.794146 5.441378 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 C 3.612414 3.988794 4.501311 1.315660 0.000000 11 H 2.821329 2.615914 3.794146 1.076828 2.072341 12 H 4.481434 4.695202 5.441378 2.091101 1.073284 13 H 3.937410 4.548659 4.676598 2.092448 1.074592 14 C 1.550822 2.169842 2.156403 1.508290 2.506171 15 H 2.169842 3.060313 2.495695 2.137882 2.634098 16 H 2.156403 2.495695 2.427706 2.130687 3.170814 11 12 13 14 15 11 H 0.000000 12 H 2.415557 0.000000 13 H 3.042139 1.824469 0.000000 14 C 2.196298 3.486462 2.766452 0.000000 15 H 3.073244 3.705076 2.446098 1.084947 0.000000 16 H 2.558380 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537451 -0.215015 4 1 0 -0.079532 2.680833 -1.810717 5 1 0 -1.571925 2.130665 -0.916981 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537451 -0.215015 12 1 0 0.079532 -2.680833 -1.810717 13 1 0 1.571925 -2.130665 -0.916981 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382863395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001229 -0.000014876 0.000007112 2 6 0.000000755 -0.000005238 -0.000006971 3 1 -0.000001542 0.000003372 -0.000002598 4 1 -0.000000360 0.000002824 0.000003112 5 1 0.000001213 0.000002463 0.000001718 6 6 0.000000926 0.000009452 -0.000004950 7 1 0.000002513 -0.000001127 0.000001257 8 1 0.000001035 -0.000003979 0.000001320 9 6 0.000001229 0.000014876 0.000007112 10 6 -0.000000755 0.000005238 -0.000006971 11 1 0.000001542 -0.000003372 -0.000002598 12 1 0.000000360 -0.000002824 0.000003112 13 1 -0.000001213 -0.000002463 0.000001718 14 6 -0.000000926 -0.000009452 -0.000004950 15 1 -0.000002513 0.000001127 0.000001257 16 1 -0.000001035 0.000003979 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014876 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010271 RMS 0.000003235 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20601 0.21963 Eigenvalues --- 0.22000 0.22801 0.28647 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60986482D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84602 0.15552 -0.00230 0.00475 -0.00398 Iteration 1 RMS(Cart)= 0.00009059 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A3 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A15 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D2 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D3 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D4 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D5 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D6 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D7 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D8 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D9 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D10 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D13 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D14 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D15 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D20 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D21 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D22 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D23 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D24 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D27 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D28 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D29 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.409923D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.9751 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.3201 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 124.9751 -DE/DX = 0.0 ! ! A15 A(11,9,14) 115.3201 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,10,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,10,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 1.8382 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -115.9105 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -178.2065 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 64.0448 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1754 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 175.1506 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1754 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -179.4799 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 54.4705 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -115.9105 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -178.2065 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 64.0448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434756 -1.470324 0.112797 2 6 0 -0.241654 -2.181674 0.988817 3 1 0 1.501596 -1.368476 0.217856 4 1 0 0.240072 -2.671246 1.813557 5 1 0 -1.307190 -2.302593 0.919822 6 6 0 -0.167787 -0.757040 -1.071731 7 1 0 -1.244513 -0.890261 -1.076371 8 1 0 0.218872 -1.193957 -1.988832 9 6 0 -0.434756 1.470324 0.112797 10 6 0 0.241654 2.181674 0.988817 11 1 0 -1.501596 1.368476 0.217856 12 1 0 -0.240072 2.671246 1.813557 13 1 0 1.307190 2.302593 0.919822 14 6 0 0.167787 0.757040 -1.071731 15 1 0 1.244513 0.890261 -1.076371 16 1 0 -0.218872 1.193957 -1.988832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.076828 2.072341 0.000000 4 H 2.091101 1.073284 2.415557 0.000000 5 H 2.092448 1.074592 3.042139 1.824469 0.000000 6 C 1.508290 2.506171 2.196298 3.486462 2.766452 7 H 2.137882 2.634098 3.073244 3.705076 2.446098 8 H 2.130687 3.170814 2.558380 4.079338 3.466728 9 C 3.066507 3.760557 3.437919 4.527757 3.955672 10 C 3.760557 4.390033 3.845179 4.922502 4.744716 11 H 3.437919 3.845179 4.063259 4.679639 3.742633 12 H 4.527757 4.922502 4.679639 5.364024 5.164938 13 H 3.955672 4.744716 3.742633 5.164938 5.295539 14 C 2.536834 3.612414 2.821329 4.481434 3.937410 15 H 2.764451 3.988794 2.615914 4.695202 4.548659 16 H 3.455788 4.501311 3.794146 5.441378 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 C 3.612414 3.988794 4.501311 1.315660 0.000000 11 H 2.821329 2.615914 3.794146 1.076828 2.072341 12 H 4.481434 4.695202 5.441378 2.091101 1.073284 13 H 3.937410 4.548659 4.676598 2.092448 1.074592 14 C 1.550822 2.169842 2.156403 1.508290 2.506171 15 H 2.169842 3.060313 2.495695 2.137882 2.634098 16 H 2.156403 2.495695 2.427706 2.130687 3.170814 11 12 13 14 15 11 H 0.000000 12 H 2.415557 0.000000 13 H 3.042139 1.824469 0.000000 14 C 2.196298 3.486462 2.766452 0.000000 15 H 3.073244 3.705076 2.446098 1.084947 0.000000 16 H 2.558380 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537451 -0.215015 4 1 0 -0.079532 2.680833 -1.810717 5 1 0 -1.571925 2.130665 -0.916981 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537451 -0.215015 12 1 0 0.079532 -2.680833 -1.810717 13 1 0 1.571925 -2.130665 -0.916981 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.549010 0.398152 -0.051146 -0.055068 0.267077 2 C 0.549010 5.187656 -0.040205 0.396374 0.399978 -0.078349 3 H 0.398152 -0.040205 0.461019 -0.002165 0.002328 -0.041260 4 H -0.051146 0.396374 -0.002165 0.467188 -0.021818 0.002631 5 H -0.055068 0.399978 0.002328 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.078349 -0.041260 0.002631 -0.001964 5.458653 7 H -0.050528 0.001954 0.002267 0.000056 0.002358 0.391223 8 H -0.048813 0.000533 -0.000154 -0.000064 0.000080 0.387702 9 C 0.001762 0.000696 0.000186 0.000006 0.000027 -0.090307 10 C 0.000696 -0.000064 0.000060 0.000004 0.000000 0.000848 11 H 0.000186 0.000060 0.000019 0.000001 0.000028 -0.000404 12 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.000071 13 H 0.000027 0.000000 0.000028 0.000000 0.000000 0.000001 14 C -0.090307 0.000848 -0.000404 -0.000071 0.000001 0.248416 15 H -0.001258 0.000080 0.001946 0.000001 0.000004 -0.041200 16 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.045026 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000696 0.000186 0.000006 2 C 0.001954 0.000533 0.000696 -0.000064 0.000060 0.000004 3 H 0.002267 -0.000154 0.000186 0.000060 0.000019 0.000001 4 H 0.000056 -0.000064 0.000006 0.000004 0.000001 0.000000 5 H 0.002358 0.000080 0.000027 0.000000 0.000028 0.000000 6 C 0.391223 0.387702 -0.090307 0.000848 -0.000404 -0.000071 7 H 0.501007 -0.023223 -0.001258 0.000080 0.001946 0.000001 8 H -0.023223 0.503809 0.003923 -0.000049 -0.000024 0.000001 9 C -0.001258 0.003923 5.266748 0.549010 0.398152 -0.051146 10 C 0.000080 -0.000049 0.549010 5.187656 -0.040205 0.396374 11 H 0.001946 -0.000024 0.398152 -0.040205 0.461019 -0.002165 12 H 0.000001 0.000001 -0.051146 0.396374 -0.002165 0.467188 13 H 0.000004 0.000000 -0.055068 0.399978 0.002328 -0.021818 14 C -0.041200 -0.045026 0.267077 -0.078349 -0.041260 0.002631 15 H 0.002908 -0.001294 -0.050528 0.001954 0.002267 0.000056 16 H -0.001294 -0.001409 -0.048813 0.000533 -0.000154 -0.000064 13 14 15 16 1 C 0.000027 -0.090307 -0.001258 0.003923 2 C 0.000000 0.000848 0.000080 -0.000049 3 H 0.000028 -0.000404 0.001946 -0.000024 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000004 0.000000 6 C 0.000001 0.248416 -0.041200 -0.045026 7 H 0.000004 -0.041200 0.002908 -0.001294 8 H 0.000000 -0.045026 -0.001294 -0.001409 9 C -0.055068 0.267077 -0.050528 -0.048813 10 C 0.399978 -0.078349 0.001954 0.000533 11 H 0.002328 -0.041260 0.002267 -0.000154 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472004 -0.001964 0.002358 0.000080 14 C -0.001964 5.458653 0.391223 0.387702 15 H 0.002358 0.391223 0.501007 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 C -0.418525 3 H 0.218208 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 C -0.418525 11 H 0.218208 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 2 C -0.007480 6 C -0.020263 9 C 0.027743 10 C -0.007480 14 C -0.020263 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8254 ZZZZ= -250.2973 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382863395D+02 E-N=-9.757276527108D+02 KE= 2.312793206122D+02 Symmetry A KE= 1.166988399541D+02 Symmetry B KE= 1.145804806581D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|PTF11|12-Feb-201 4|0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.4347564832,-1.4703243628,0.1127965647|C,-0.2416541941,-2.1816739547 ,0.9888169911|H,1.5015963849,-1.3684758065,0.2178556038|H,0.2400720738 ,-2.6712457969,1.8135573744|H,-1.307189844,-2.3025934864,0.9198218511| C,-0.1677868318,-0.757039961,-1.0717306119|H,-1.2445132988,-0.89026126 98,-1.0763710248|H,0.2188715668,-1.1939574911,-1.9888319484|C,-0.43475 64832,1.4703243627,0.1127965659|C,0.2416541941,2.1816739539,0.98881699 3|H,-1.5015963849,1.3684758063,0.2178556049|H,-0.2400720738,2.67124579 54,1.8135573766|H,1.307189844,2.3025934856,0.919821853|C,0.1677868318, 0.7570399619,-1.0717306113|H,1.2445132988,0.8902612707,-1.076371024|H, -0.2188715668,1.1939574927,-1.9888319474||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.691667|RMSD=4.751e-009|RMSF=4.749e-006|Dipole=0.,0.,-0. 1497263|Quadrupole=1.8503212,-2.1774028,0.3270817,0.3679703,0.,0.|PG=C 02 [X(C6H10)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 01:30:34 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4347564832,-1.4703243628,0.1127965647 C,0,-0.2416541941,-2.1816739547,0.9888169911 H,0,1.5015963849,-1.3684758065,0.2178556038 H,0,0.2400720738,-2.6712457969,1.8135573744 H,0,-1.307189844,-2.3025934864,0.9198218511 C,0,-0.1677868318,-0.757039961,-1.0717306119 H,0,-1.2445132988,-0.8902612698,-1.0763710248 H,0,0.2188715668,-1.1939574911,-1.9888319484 C,0,-0.4347564832,1.4703243627,0.1127965659 C,0,0.2416541941,2.1816739539,0.988816993 H,0,-1.5015963849,1.3684758063,0.2178556049 H,0,-0.2400720738,2.6712457954,1.8135573766 H,0,1.307189844,2.3025934856,0.919821853 C,0,0.1677868318,0.7570399619,-1.0717306113 H,0,1.2445132988,0.8902612707,-1.076371024 H,0,-0.2188715668,1.1939574927,-1.9888319474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0768 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0733 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0746 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.087 calculate D2E/DX2 analytically ! ! R8 R(6,14) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.3157 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0768 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0746 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7048 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 124.9751 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 115.3201 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.8382 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.8623 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.2993 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 109.9836 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 109.2943 calculate D2E/DX2 analytically ! ! A9 A(1,6,14) 112.0405 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.4615 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 109.5498 calculate D2E/DX2 analytically ! ! A12 A(8,6,14) 108.389 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 119.7048 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 124.9751 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 115.3201 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 121.8382 calculate D2E/DX2 analytically ! ! A17 A(9,10,13) 121.8623 calculate D2E/DX2 analytically ! ! A18 A(12,10,13) 116.2993 calculate D2E/DX2 analytically ! ! A19 A(6,14,9) 112.0405 calculate D2E/DX2 analytically ! ! A20 A(6,14,15) 109.5498 calculate D2E/DX2 analytically ! ! A21 A(6,14,16) 108.389 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 109.9836 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 109.2943 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 107.4615 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.1143 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.7198 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.8392 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.3267 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 1.8382 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -115.9105 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 123.9356 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -178.2065 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) 64.0448 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,14) -56.1091 calculate D2E/DX2 analytically ! ! D11 D(1,6,14,9) -64.1694 calculate D2E/DX2 analytically ! ! D12 D(1,6,14,15) 58.1754 calculate D2E/DX2 analytically ! ! D13 D(1,6,14,16) 175.1506 calculate D2E/DX2 analytically ! ! D14 D(7,6,14,9) 58.1754 calculate D2E/DX2 analytically ! ! D15 D(7,6,14,15) -179.4799 calculate D2E/DX2 analytically ! ! D16 D(7,6,14,16) -62.5047 calculate D2E/DX2 analytically ! ! D17 D(8,6,14,9) 175.1506 calculate D2E/DX2 analytically ! ! D18 D(8,6,14,15) -62.5047 calculate D2E/DX2 analytically ! ! D19 D(8,6,14,16) 54.4705 calculate D2E/DX2 analytically ! ! D20 D(11,9,10,12) -0.1143 calculate D2E/DX2 analytically ! ! D21 D(11,9,10,13) 179.7198 calculate D2E/DX2 analytically ! ! D22 D(14,9,10,12) 179.8392 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,13) -0.3267 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,6) 123.9356 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,15) 1.8382 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,16) -115.9105 calculate D2E/DX2 analytically ! ! D27 D(11,9,14,6) -56.1091 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) -178.2065 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) 64.0448 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434756 -1.470324 0.112797 2 6 0 -0.241654 -2.181674 0.988817 3 1 0 1.501596 -1.368476 0.217856 4 1 0 0.240072 -2.671246 1.813557 5 1 0 -1.307190 -2.302593 0.919822 6 6 0 -0.167787 -0.757040 -1.071731 7 1 0 -1.244513 -0.890261 -1.076371 8 1 0 0.218872 -1.193957 -1.988832 9 6 0 -0.434756 1.470324 0.112797 10 6 0 0.241654 2.181674 0.988817 11 1 0 -1.501596 1.368476 0.217856 12 1 0 -0.240072 2.671246 1.813557 13 1 0 1.307190 2.302593 0.919822 14 6 0 0.167787 0.757040 -1.071731 15 1 0 1.244513 0.890261 -1.076371 16 1 0 -0.218872 1.193957 -1.988832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.076828 2.072341 0.000000 4 H 2.091101 1.073284 2.415557 0.000000 5 H 2.092448 1.074592 3.042139 1.824469 0.000000 6 C 1.508290 2.506171 2.196298 3.486462 2.766452 7 H 2.137882 2.634098 3.073244 3.705076 2.446098 8 H 2.130687 3.170814 2.558380 4.079338 3.466728 9 C 3.066507 3.760557 3.437919 4.527757 3.955672 10 C 3.760557 4.390033 3.845179 4.922502 4.744716 11 H 3.437919 3.845179 4.063259 4.679639 3.742633 12 H 4.527757 4.922502 4.679639 5.364024 5.164938 13 H 3.955672 4.744716 3.742633 5.164938 5.295539 14 C 2.536834 3.612414 2.821329 4.481434 3.937410 15 H 2.764451 3.988794 2.615914 4.695202 4.548659 16 H 3.455788 4.501311 3.794146 5.441378 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 C 3.612414 3.988794 4.501311 1.315660 0.000000 11 H 2.821329 2.615914 3.794146 1.076828 2.072341 12 H 4.481434 4.695202 5.441378 2.091101 1.073284 13 H 3.937410 4.548659 4.676598 2.092448 1.074592 14 C 1.550822 2.169842 2.156403 1.508290 2.506171 15 H 2.169842 3.060313 2.495695 2.137882 2.634098 16 H 2.156403 2.495695 2.427706 2.130687 3.170814 11 12 13 14 15 11 H 0.000000 12 H 2.415557 0.000000 13 H 3.042139 1.824469 0.000000 14 C 2.196298 3.486462 2.766452 0.000000 15 H 3.073244 3.705076 2.446098 1.084947 0.000000 16 H 2.558380 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537451 -0.215015 4 1 0 -0.079532 2.680833 -1.810717 5 1 0 -1.571925 2.130665 -0.916981 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537451 -0.215015 12 1 0 0.079532 -2.680833 -1.810717 13 1 0 1.571925 -2.130665 -0.916981 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382863395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfircgauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -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 symmetry-blocked form, NReq=5785819. 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 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 9.69D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-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= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.59D-02 3.43D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.27D-03 9.51D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.51D-05 9.40D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.41D-07 7.21D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.37D-09 5.54D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.92D-12 4.06D-07. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 161 with 27 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.549010 0.398152 -0.051146 -0.055068 0.267077 2 C 0.549010 5.187656 -0.040205 0.396374 0.399978 -0.078349 3 H 0.398152 -0.040205 0.461019 -0.002165 0.002328 -0.041260 4 H -0.051146 0.396374 -0.002165 0.467188 -0.021818 0.002631 5 H -0.055068 0.399978 0.002328 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.078349 -0.041260 0.002631 -0.001964 5.458653 7 H -0.050528 0.001954 0.002267 0.000056 0.002358 0.391223 8 H -0.048813 0.000533 -0.000154 -0.000064 0.000080 0.387702 9 C 0.001762 0.000696 0.000186 0.000006 0.000027 -0.090307 10 C 0.000696 -0.000064 0.000060 0.000004 0.000000 0.000848 11 H 0.000186 0.000060 0.000019 0.000001 0.000028 -0.000404 12 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.000071 13 H 0.000027 0.000000 0.000028 0.000000 0.000000 0.000001 14 C -0.090307 0.000848 -0.000404 -0.000071 0.000001 0.248416 15 H -0.001258 0.000080 0.001946 0.000001 0.000004 -0.041200 16 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.045026 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000696 0.000186 0.000006 2 C 0.001954 0.000533 0.000696 -0.000064 0.000060 0.000004 3 H 0.002267 -0.000154 0.000186 0.000060 0.000019 0.000001 4 H 0.000056 -0.000064 0.000006 0.000004 0.000001 0.000000 5 H 0.002358 0.000080 0.000027 0.000000 0.000028 0.000000 6 C 0.391223 0.387702 -0.090307 0.000848 -0.000404 -0.000071 7 H 0.501007 -0.023223 -0.001258 0.000080 0.001946 0.000001 8 H -0.023223 0.503809 0.003923 -0.000049 -0.000024 0.000001 9 C -0.001258 0.003923 5.266748 0.549010 0.398152 -0.051146 10 C 0.000080 -0.000049 0.549010 5.187656 -0.040205 0.396374 11 H 0.001946 -0.000024 0.398152 -0.040205 0.461019 -0.002165 12 H 0.000001 0.000001 -0.051146 0.396374 -0.002165 0.467188 13 H 0.000004 0.000000 -0.055068 0.399978 0.002328 -0.021818 14 C -0.041200 -0.045026 0.267077 -0.078349 -0.041260 0.002631 15 H 0.002908 -0.001294 -0.050528 0.001954 0.002267 0.000056 16 H -0.001294 -0.001409 -0.048813 0.000533 -0.000154 -0.000064 13 14 15 16 1 C 0.000027 -0.090307 -0.001258 0.003923 2 C 0.000000 0.000848 0.000080 -0.000049 3 H 0.000028 -0.000404 0.001946 -0.000024 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000004 0.000000 6 C 0.000001 0.248416 -0.041200 -0.045026 7 H 0.000004 -0.041200 0.002908 -0.001294 8 H 0.000000 -0.045026 -0.001294 -0.001409 9 C -0.055068 0.267077 -0.050528 -0.048813 10 C 0.399978 -0.078349 0.001954 0.000533 11 H 0.002328 -0.041260 0.002267 -0.000154 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472004 -0.001964 0.002358 0.000080 14 C -0.001964 5.458653 0.391223 0.387702 15 H 0.002358 0.391223 0.501007 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 C -0.418525 3 H 0.218208 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 C -0.418525 11 H 0.218208 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 2 C -0.007480 6 C -0.020263 9 C 0.027743 10 C -0.007480 14 C -0.020263 APT charges: 1 1 C 0.012785 2 C -0.133329 3 H 0.013574 4 H 0.032792 5 H 0.035500 6 C 0.101869 7 H -0.020669 8 H -0.042521 9 C 0.012785 10 C -0.133329 11 H 0.013574 12 H 0.032792 13 H 0.035500 14 C 0.101869 15 H -0.020669 16 H -0.042521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026359 2 C -0.065038 6 C 0.038679 9 C 0.026359 10 C -0.065038 14 C 0.038679 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8254 ZZZZ= -250.2973 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382863395D+02 E-N=-9.757276531221D+02 KE= 2.312793207639D+02 Symmetry A KE= 1.166988400293D+02 Symmetry B KE= 1.145804807345D+02 Exact polarizability: 56.401 -9.130 52.090 0.000 0.000 59.713 Approx polarizability: 52.520 -6.860 38.202 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3078 -0.8712 -0.0073 0.0041 0.0053 1.4009 Low frequencies --- 63.6549 98.2277 113.3916 Diagonal vibrational polarizability: 0.5935145 4.1686531 2.1095718 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2436466 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 63.6549 98.2277 113.3916 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.08 -0.01 -0.12 -0.12 -0.01 0.13 0.07 2 6 -0.06 0.20 0.11 0.03 0.13 0.03 0.06 0.12 0.00 3 1 -0.04 -0.21 -0.26 -0.01 -0.38 -0.27 0.00 0.28 0.25 4 1 -0.10 0.20 0.08 0.05 0.08 0.01 0.13 0.25 0.13 5 1 -0.05 0.40 0.29 0.04 0.40 0.18 0.05 -0.02 -0.18 6 6 0.02 0.01 -0.04 -0.03 -0.03 -0.07 -0.10 -0.03 -0.07 7 1 0.02 0.04 0.03 -0.03 -0.02 -0.08 -0.10 -0.17 -0.22 8 1 0.09 0.01 -0.06 -0.03 0.05 -0.10 -0.29 -0.04 0.01 9 6 0.03 0.01 -0.08 -0.01 -0.12 0.12 0.01 -0.13 0.07 10 6 0.06 -0.20 0.11 0.03 0.13 -0.03 -0.06 -0.12 0.00 11 1 0.04 0.21 -0.26 -0.01 -0.38 0.27 0.00 -0.28 0.25 12 1 0.10 -0.20 0.08 0.05 0.08 -0.01 -0.13 -0.25 0.13 13 1 0.05 -0.40 0.29 0.04 0.40 -0.18 -0.05 0.02 -0.18 14 6 -0.02 -0.01 -0.04 -0.03 -0.03 0.07 0.10 0.03 -0.07 15 1 -0.02 -0.04 0.03 -0.03 -0.02 0.08 0.10 0.17 -0.22 16 1 -0.09 -0.01 -0.06 -0.03 0.05 0.10 0.29 0.04 0.01 4 5 6 A B A Frequencies -- 289.7652 386.6374 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.00 -0.06 -0.04 0.06 0.13 -0.06 -0.01 2 6 -0.06 0.01 0.02 0.05 -0.02 -0.02 -0.02 -0.08 0.11 3 1 0.08 0.38 0.03 -0.06 -0.28 -0.04 0.12 -0.05 -0.03 4 1 -0.21 0.14 0.04 0.16 -0.28 -0.13 -0.23 0.01 0.07 5 1 -0.06 -0.26 0.03 0.05 0.25 0.02 0.00 -0.21 0.31 6 6 0.13 0.05 -0.03 -0.02 0.07 0.13 -0.03 -0.05 -0.10 7 1 0.13 0.23 0.08 -0.02 0.17 0.33 -0.03 -0.11 -0.37 8 1 0.28 -0.06 -0.03 0.22 -0.03 0.09 -0.28 -0.02 -0.02 9 6 -0.08 -0.14 0.00 -0.06 -0.04 -0.06 -0.13 0.06 -0.01 10 6 0.06 -0.01 0.02 0.05 -0.02 0.02 0.02 0.08 0.11 11 1 -0.08 -0.38 0.03 -0.06 -0.28 0.04 -0.12 0.05 -0.03 12 1 0.21 -0.14 0.04 0.16 -0.28 0.13 0.23 -0.01 0.07 13 1 0.06 0.26 0.03 0.05 0.25 -0.02 0.00 0.21 0.31 14 6 -0.13 -0.05 -0.03 -0.02 0.07 -0.13 0.03 0.05 -0.10 15 1 -0.13 -0.23 0.08 -0.02 0.17 -0.33 0.03 0.11 -0.37 16 1 -0.28 0.06 -0.03 0.22 -0.03 -0.09 0.28 0.02 -0.02 7 8 9 B A B Frequencies -- 483.6840 683.0917 729.2822 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.02 -0.03 -0.12 -0.04 -0.01 0.09 0.03 2 6 -0.02 -0.08 0.10 0.01 0.00 0.03 -0.02 0.01 -0.04 3 1 0.10 -0.18 -0.09 -0.02 0.14 0.16 -0.02 -0.08 -0.16 4 1 -0.23 -0.21 -0.09 0.08 0.39 0.33 0.02 -0.32 -0.25 5 1 0.00 -0.05 0.39 0.00 -0.24 -0.21 -0.01 0.26 0.06 6 6 -0.06 0.11 -0.01 0.02 -0.05 -0.02 0.05 -0.06 0.01 7 1 -0.06 0.13 -0.24 0.02 0.01 0.13 0.04 -0.28 -0.21 8 1 -0.23 0.09 0.06 0.17 0.04 -0.12 -0.25 -0.09 0.13 9 6 0.11 -0.01 -0.02 0.03 0.12 -0.04 -0.01 0.09 -0.03 10 6 -0.02 -0.08 -0.10 -0.01 0.00 0.03 -0.02 0.01 0.04 11 1 0.10 -0.18 0.09 0.02 -0.14 0.16 -0.02 -0.08 0.16 12 1 -0.23 -0.21 0.09 -0.08 -0.39 0.33 0.02 -0.32 0.25 13 1 0.00 -0.05 -0.39 0.00 0.24 -0.21 -0.01 0.26 -0.06 14 6 -0.06 0.11 0.01 -0.02 0.05 -0.02 0.05 -0.06 -0.01 15 1 -0.06 0.13 0.24 -0.02 -0.01 0.13 0.04 -0.28 0.21 16 1 -0.23 0.09 -0.06 -0.17 -0.04 -0.12 -0.25 -0.09 -0.13 10 11 12 A B A Frequencies -- 878.1897 928.9991 1050.9521 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.12 0.09 0.07 -0.06 -0.01 -0.01 0.00 2 6 0.01 -0.04 0.06 0.01 0.04 -0.06 -0.04 -0.02 0.02 3 1 -0.08 -0.11 0.05 0.10 -0.01 -0.02 -0.03 0.14 -0.24 4 1 0.19 -0.31 -0.02 -0.30 0.04 -0.22 0.28 -0.06 0.15 5 1 0.00 0.17 -0.02 0.02 -0.10 0.21 -0.06 0.18 -0.27 6 6 0.05 -0.08 -0.17 -0.10 -0.10 0.05 0.11 -0.02 0.03 7 1 0.05 0.02 0.12 -0.09 0.20 0.24 0.10 -0.04 -0.33 8 1 0.32 -0.34 -0.13 0.22 -0.30 0.04 -0.23 0.01 0.12 9 6 0.07 -0.01 0.12 0.09 0.07 0.06 0.01 0.01 0.00 10 6 -0.01 0.04 0.06 0.01 0.04 0.06 0.04 0.02 0.02 11 1 0.08 0.11 0.05 0.10 -0.01 0.02 0.03 -0.14 -0.24 12 1 -0.19 0.31 -0.02 -0.30 0.04 0.22 -0.28 0.06 0.15 13 1 0.00 -0.17 -0.02 0.02 -0.10 -0.21 0.06 -0.18 -0.27 14 6 -0.05 0.08 -0.17 -0.10 -0.10 -0.05 -0.11 0.02 0.03 15 1 -0.05 -0.02 0.12 -0.09 0.20 -0.24 -0.10 0.04 -0.33 16 1 -0.32 0.34 -0.13 0.22 -0.30 -0.04 0.23 -0.01 0.12 13 14 15 B A B Frequencies -- 1072.5000 1077.2829 1108.3354 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2242 0.5963 100.8388 Raman Activ -- 1.3666 13.0274 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 -0.05 -0.04 0.04 0.00 -0.01 -0.01 2 6 0.00 -0.01 -0.06 -0.01 -0.05 0.06 0.00 0.08 0.05 3 1 0.02 -0.05 -0.09 -0.05 0.02 0.09 -0.01 -0.21 -0.17 4 1 -0.09 0.41 0.17 0.21 -0.03 0.19 -0.01 -0.19 -0.14 5 1 0.00 -0.03 0.02 -0.01 0.10 -0.06 -0.02 -0.49 -0.34 6 6 0.01 0.04 0.17 -0.06 0.27 -0.09 0.00 0.01 0.03 7 1 0.00 -0.22 -0.12 -0.06 0.36 -0.17 0.00 -0.02 -0.02 8 1 -0.30 -0.02 0.30 -0.03 0.35 -0.14 -0.06 0.00 0.05 9 6 0.02 -0.04 0.06 0.05 0.04 0.04 0.00 -0.01 0.01 10 6 0.00 -0.01 0.06 0.01 0.05 0.06 0.00 0.08 -0.05 11 1 0.02 -0.05 0.09 0.05 -0.02 0.09 -0.01 -0.21 0.17 12 1 -0.09 0.41 -0.17 -0.21 0.03 0.19 -0.01 -0.19 0.14 13 1 0.00 -0.03 -0.02 0.01 -0.10 -0.06 -0.02 -0.49 0.34 14 6 0.01 0.04 -0.17 0.06 -0.27 -0.09 0.00 0.01 -0.03 15 1 0.00 -0.22 0.12 0.06 -0.36 -0.17 0.00 -0.02 0.02 16 1 -0.30 -0.02 -0.30 0.03 -0.35 -0.14 -0.06 0.00 -0.05 16 17 18 A B A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 -0.05 -0.02 0.00 -0.06 -0.04 2 6 0.00 0.08 0.06 0.04 0.05 -0.01 0.00 0.04 0.03 3 1 -0.01 -0.17 -0.12 0.00 0.14 0.40 0.02 0.46 0.31 4 1 0.01 -0.29 -0.18 -0.22 -0.13 -0.25 -0.01 -0.32 -0.21 5 1 -0.02 -0.47 -0.33 0.05 -0.10 0.23 0.00 0.13 0.08 6 6 0.00 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 7 1 0.00 0.03 -0.01 0.01 -0.28 0.08 0.01 -0.04 -0.02 8 1 -0.01 0.04 -0.01 -0.04 0.17 -0.04 0.01 0.08 -0.04 9 6 0.00 0.01 0.00 -0.04 -0.05 0.02 0.00 0.06 -0.04 10 6 0.00 -0.08 0.06 0.04 0.05 0.01 0.00 -0.04 0.03 11 1 0.01 0.17 -0.12 0.00 0.14 -0.40 -0.02 -0.46 0.31 12 1 -0.01 0.29 -0.18 -0.22 -0.13 0.25 0.01 0.32 -0.21 13 1 0.02 0.47 -0.33 0.05 -0.10 -0.23 0.00 -0.13 0.08 14 6 0.00 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 15 1 0.00 -0.03 -0.01 0.01 -0.28 -0.08 -0.01 0.04 -0.02 16 1 0.01 -0.04 -0.01 -0.04 0.17 0.04 -0.01 -0.08 -0.04 19 20 21 B A A Frequencies -- 1181.0190 1306.2949 1376.2673 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.07 -0.11 -0.04 0.06 0.00 0.05 0.02 2 6 -0.03 0.02 0.04 0.05 0.04 -0.05 0.01 -0.02 0.01 3 1 0.04 0.50 0.03 -0.09 -0.19 0.27 0.00 -0.05 -0.05 4 1 0.16 -0.28 -0.06 -0.27 0.12 -0.15 0.04 -0.04 0.00 5 1 -0.04 0.18 -0.15 0.06 -0.17 0.23 0.01 0.02 0.04 6 6 -0.01 0.00 0.05 0.14 0.03 -0.01 0.02 -0.06 0.00 7 1 -0.01 0.17 -0.11 0.13 -0.05 -0.30 0.03 -0.12 0.06 8 1 -0.04 -0.12 0.11 -0.15 0.08 0.06 0.01 0.59 -0.34 9 6 0.04 -0.06 0.07 0.11 0.04 0.06 0.00 -0.05 0.02 10 6 -0.03 0.02 -0.04 -0.05 -0.04 -0.05 -0.01 0.02 0.01 11 1 0.04 0.50 -0.03 0.09 0.19 0.27 0.00 0.05 -0.05 12 1 0.16 -0.28 0.06 0.27 -0.12 -0.15 -0.04 0.04 0.00 13 1 -0.04 0.18 0.15 -0.06 0.17 0.23 -0.01 -0.02 0.04 14 6 -0.01 0.00 -0.05 -0.14 -0.03 -0.01 -0.02 0.06 0.00 15 1 -0.01 0.17 0.11 -0.13 0.05 -0.30 -0.03 0.12 0.06 16 1 -0.04 -0.12 -0.11 0.15 -0.08 0.06 -0.01 -0.59 -0.34 22 23 24 B A B Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4598 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.04 0.06 0.00 0.00 0.06 0.00 -0.01 2 6 -0.02 -0.03 0.04 -0.08 0.01 -0.02 -0.08 0.01 -0.01 3 1 0.06 0.02 -0.09 0.12 -0.32 0.47 0.12 -0.34 0.49 4 1 0.18 -0.08 0.10 -0.03 0.00 -0.01 -0.01 0.00 0.01 5 1 -0.02 0.07 -0.09 -0.10 0.18 -0.25 -0.10 0.16 -0.24 6 6 -0.06 0.01 0.01 0.01 -0.03 0.01 0.01 0.02 -0.01 7 1 -0.06 -0.47 0.36 0.01 0.19 -0.08 0.02 -0.01 -0.05 8 1 0.03 0.20 -0.13 -0.01 0.04 -0.02 0.03 -0.13 0.06 9 6 0.07 0.04 0.04 -0.06 0.00 0.00 0.06 0.00 0.01 10 6 -0.02 -0.03 -0.04 0.08 -0.01 -0.02 -0.08 0.01 0.01 11 1 0.06 0.02 0.09 -0.12 0.32 0.47 0.12 -0.34 -0.49 12 1 0.18 -0.08 -0.10 0.03 0.00 -0.01 -0.01 0.00 -0.01 13 1 -0.02 0.07 0.09 0.10 -0.18 -0.25 -0.10 0.16 0.24 14 6 -0.06 0.01 -0.01 -0.01 0.03 0.01 0.01 0.02 0.01 15 1 -0.06 -0.47 -0.36 -0.01 -0.19 -0.08 0.02 -0.01 0.05 16 1 0.03 0.20 0.13 0.01 -0.04 -0.02 0.03 -0.13 -0.06 25 26 27 A B A Frequencies -- 1484.1479 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.02 -0.01 -0.02 -0.02 0.04 -0.06 2 6 0.02 0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 3 1 -0.05 0.12 -0.15 -0.03 0.05 -0.04 0.00 -0.10 0.16 4 1 -0.09 0.02 -0.06 0.06 -0.01 0.04 0.42 -0.12 0.15 5 1 0.02 -0.01 0.04 0.03 -0.08 0.09 0.02 -0.23 0.34 6 6 -0.04 -0.08 0.02 0.00 0.08 -0.08 0.01 -0.02 0.00 7 1 -0.04 0.62 -0.20 0.00 -0.24 0.12 0.01 0.17 0.09 8 1 0.00 0.04 -0.06 0.05 -0.57 0.24 -0.17 -0.02 0.07 9 6 0.03 0.01 0.03 -0.02 -0.01 0.02 0.02 -0.04 -0.06 10 6 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 11 1 0.05 -0.12 -0.15 -0.03 0.05 0.04 0.00 0.10 0.16 12 1 0.09 -0.02 -0.06 0.06 -0.01 -0.04 -0.42 0.12 0.15 13 1 -0.02 0.01 0.04 0.03 -0.08 -0.09 -0.02 0.23 0.34 14 6 0.04 0.08 0.02 0.00 0.08 0.08 -0.01 0.02 0.00 15 1 0.04 -0.62 -0.20 0.00 -0.24 -0.12 -0.01 -0.17 0.09 16 1 0.00 -0.04 -0.06 0.05 -0.57 -0.24 0.17 0.02 0.07 28 29 30 B B A Frequencies -- 1617.6881 1645.5743 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8097 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.07 -0.01 0.01 0.00 -0.01 0.02 -0.01 2 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 0.00 -0.12 0.18 -0.01 0.00 -0.02 0.00 -0.05 0.04 4 1 0.45 -0.13 0.16 0.02 -0.01 0.01 0.14 -0.03 0.05 5 1 0.02 -0.24 0.36 0.00 -0.02 0.02 0.00 -0.08 0.10 6 6 0.01 -0.02 0.02 -0.04 0.02 0.04 -0.03 0.00 0.05 7 1 0.01 0.11 -0.05 -0.02 -0.22 -0.45 -0.02 -0.15 -0.46 8 1 -0.05 0.03 0.02 0.48 -0.04 -0.13 0.46 -0.05 -0.11 9 6 -0.02 0.04 0.07 -0.01 0.01 0.00 0.01 -0.02 -0.01 10 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.00 -0.12 -0.18 -0.01 0.00 0.02 0.00 0.05 0.04 12 1 0.45 -0.13 -0.16 0.02 -0.01 -0.01 -0.14 0.03 0.05 13 1 0.02 -0.24 -0.36 0.00 -0.02 -0.02 0.00 0.08 0.10 14 6 0.01 -0.02 -0.02 -0.04 0.02 -0.04 0.03 0.00 0.05 15 1 0.01 0.11 0.05 -0.02 -0.22 0.45 0.02 0.15 -0.46 16 1 -0.05 0.03 -0.02 0.48 -0.04 0.13 -0.46 0.05 -0.11 31 32 33 B A B Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7256 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2071 Depolar (P) -- 0.7500 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 0.12 -0.14 0.20 0.12 -0.14 0.20 0.00 0.00 0.00 2 6 -0.14 0.12 -0.17 -0.14 0.12 -0.17 0.00 0.00 0.00 3 1 0.11 0.15 -0.23 0.11 0.14 -0.22 0.00 0.00 0.00 4 1 0.34 0.01 -0.04 0.34 0.01 -0.05 0.00 0.00 0.00 5 1 -0.14 -0.19 0.29 -0.14 -0.19 0.29 -0.01 0.00 0.00 6 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 -0.01 0.02 0.04 7 1 -0.01 -0.09 0.07 -0.01 -0.06 0.10 0.30 0.01 0.01 8 1 0.04 0.06 -0.06 0.01 0.06 -0.06 -0.21 -0.28 -0.54 9 6 0.12 -0.14 -0.20 -0.12 0.14 0.20 0.00 0.00 0.00 10 6 -0.14 0.12 0.17 0.14 -0.12 -0.17 0.00 0.00 0.00 11 1 0.11 0.15 0.23 -0.11 -0.14 -0.22 0.00 0.00 0.00 12 1 0.34 0.01 0.04 -0.34 -0.01 -0.05 0.00 0.00 0.00 13 1 -0.14 -0.19 -0.29 0.14 0.19 0.29 -0.01 0.00 0.00 14 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.04 15 1 -0.01 -0.09 -0.07 0.01 0.06 0.10 0.30 0.01 -0.01 16 1 0.04 0.06 0.06 -0.01 -0.06 -0.06 -0.21 -0.28 0.54 34 35 36 A A B Frequencies -- 3197.9017 3224.9178 3241.2963 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7323 7.0801 27.2747 Raman Activ -- 185.2808 103.9962 24.5504 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 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 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 5 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 6 6 0.02 -0.02 -0.04 -0.06 -0.01 -0.03 0.06 0.01 0.02 7 1 -0.40 -0.01 -0.01 0.58 0.00 0.00 -0.63 0.00 0.00 8 1 0.19 0.25 0.48 0.11 0.17 0.34 -0.08 -0.13 -0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 14 6 -0.02 0.02 -0.04 0.06 0.01 -0.03 0.06 0.01 -0.02 15 1 0.40 0.01 -0.01 -0.58 0.00 0.00 -0.63 0.00 0.00 16 1 -0.19 -0.25 0.48 -0.11 -0.17 0.34 -0.08 -0.13 0.24 37 38 39 A B B Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2458 6.3894 Raman Activ -- 21.0934 20.7532 6.3433 Depolar (P) -- 0.5726 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 2 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.03 -0.01 0.02 3 1 0.53 0.01 -0.05 0.50 0.01 -0.05 0.45 0.01 -0.04 4 1 -0.14 -0.17 0.26 -0.15 -0.18 0.28 0.11 0.13 -0.20 5 1 0.30 0.00 -0.02 0.32 0.00 -0.02 -0.46 -0.01 0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 8 1 0.01 0.01 0.03 0.01 0.02 0.03 0.01 0.01 0.03 9 6 0.04 0.00 0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 10 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.03 -0.01 -0.02 11 1 -0.53 -0.01 -0.05 0.50 0.01 0.05 0.45 0.01 0.04 12 1 0.14 0.17 0.26 -0.15 -0.18 -0.28 0.11 0.13 0.20 13 1 -0.30 0.00 -0.02 0.32 0.00 0.02 -0.46 -0.01 -0.03 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 16 1 -0.01 -0.01 0.03 0.01 0.02 -0.03 0.01 0.01 -0.03 40 41 42 A A B Frequencies -- 3316.5625 3385.4822 3385.8651 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9787 32.0144 Raman Activ -- 224.2364 78.1538 48.4198 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 0.02 -0.02 0.05 0.02 -0.04 -0.05 -0.02 0.04 3 1 -0.43 -0.01 0.04 -0.12 0.00 0.01 0.12 0.00 -0.01 4 1 -0.12 -0.14 0.21 -0.21 -0.28 0.42 0.21 0.28 -0.42 5 1 0.48 0.01 -0.03 -0.42 0.00 0.02 0.42 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.03 -0.02 -0.02 -0.05 -0.02 -0.04 -0.05 -0.02 -0.04 11 1 0.43 0.01 0.04 0.12 0.00 0.01 0.12 0.00 0.01 12 1 0.12 0.14 0.21 0.21 0.28 0.42 0.21 0.28 0.42 13 1 -0.48 -0.01 -0.03 0.42 0.00 0.02 0.42 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15987 825.360391011.67686 X -0.13272 0.00000 0.99115 Y 0.99115 0.00000 0.13272 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.59 141.33 163.15 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122191 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 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 0.625441D-56 -56.203814 -129.414064 Total V=0 0.142617D+15 14.154172 32.591186 Vib (Bot) 0.233429D-68 -68.631846 -158.030665 Vib (Bot) 1 0.324268D+01 0.510904 1.176399 Vib (Bot) 2 0.209002D+01 0.320149 0.737171 Vib (Bot) 3 0.180491D+01 0.256456 0.590512 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532280D+02 1.726141 3.974585 Vib (V=0) 1 0.378100D+01 0.577606 1.329988 Vib (V=0) 2 0.264899D+01 0.423081 0.974179 Vib (V=0) 3 0.237289D+01 0.375277 0.864108 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001228 -0.000014868 0.000007107 2 6 0.000000752 -0.000005242 -0.000006969 3 1 -0.000001540 0.000003370 -0.000002598 4 1 -0.000000358 0.000002822 0.000003112 5 1 0.000001211 0.000002465 0.000001718 6 6 0.000000925 0.000009456 -0.000004950 7 1 0.000002514 -0.000001128 0.000001258 8 1 0.000001036 -0.000003980 0.000001322 9 6 0.000001228 0.000014868 0.000007107 10 6 -0.000000752 0.000005242 -0.000006969 11 1 0.000001540 -0.000003370 -0.000002598 12 1 0.000000358 -0.000002822 0.000003112 13 1 -0.000001211 -0.000002465 0.000001718 14 6 -0.000000925 -0.000009456 -0.000004950 15 1 -0.000002514 0.000001128 0.000001258 16 1 -0.000001036 0.000003980 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014868 RMS 0.000004748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010276 RMS 0.000003236 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 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.52D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R2 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R3 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R8 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R9 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A1 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A2 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A3 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A4 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A5 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A8 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A9 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A10 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A12 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A13 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A14 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A15 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A20 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A21 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A22 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A23 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A24 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D2 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D3 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 D4 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D5 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D6 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D7 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D8 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D9 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D10 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D11 -1.11997 0.00000 0.00000 -0.00003 -0.00003 -1.12000 D12 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D13 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D14 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D15 -3.13252 0.00000 0.00000 -0.00002 -0.00002 -3.13254 D16 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D17 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D18 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D19 0.95069 0.00000 0.00000 0.00000 0.00000 0.95069 D20 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D21 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D22 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 D23 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D24 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D25 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D26 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D27 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D28 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D29 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.173227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.9751 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.3201 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 124.9751 -DE/DX = 0.0 ! ! A15 A(11,9,14) 115.3201 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,10,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,10,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 1.8382 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -115.9105 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -178.2065 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 64.0448 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1754 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 175.1506 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1754 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -179.4799 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 54.4705 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -115.9105 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -178.2065 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 64.0448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RHF|3-21G|C6H10|PTF11|12-Feb-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|C,0.4347564832,-1.4703243628,0.1127965647|C,-0 .2416541941,-2.1816739547,0.9888169911|H,1.5015963849,-1.3684758065,0. 2178556038|H,0.2400720738,-2.6712457969,1.8135573744|H,-1.307189844,-2 .3025934864,0.9198218511|C,-0.1677868318,-0.757039961,-1.0717306119|H, -1.2445132988,-0.8902612698,-1.0763710248|H,0.2188715668,-1.1939574911 ,-1.9888319484|C,-0.4347564832,1.4703243627,0.1127965659|C,0.241654194 1,2.1816739539,0.988816993|H,-1.5015963849,1.3684758063,0.2178556049|H ,-0.2400720738,2.6712457954,1.8135573766|H,1.307189844,2.3025934856,0. 919821853|C,0.1677868318,0.7570399619,-1.0717306113|H,1.2445132988,0.8 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 01:30:41 2014.