Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4952. 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 25-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\BOAT_TS_GUESS_QTS2_O PT__REOPT_BLYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) nosymm geom=connectivit y ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(-8); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0687 1.20745 -0.1797 C 1.38977 0.00218 0.41412 C 1.07247 -1.20518 -0.17706 C -1.06884 -1.20764 -0.1796 C -1.38995 -0.0023 0.41357 C -1.07214 1.20547 -0.17707 H 1.27361 2.1261 0.33734 H 1.56668 0.0037 1.47582 H -1.56752 -0.00358 1.47519 H -1.09917 1.28227 -1.2482 H -1.27817 2.12161 0.34401 H 1.09363 1.27995 -1.2512 H 1.27936 -2.12182 0.34282 H 1.09901 -1.28096 -1.24828 H -1.09307 -1.28132 -1.25103 H -1.27444 -2.12586 0.33802 Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1413 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3812 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1928 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3606 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6724 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.832 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0119 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4037 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.686 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4626 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3694 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6459 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8681 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0832 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.343 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6936 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3536 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3644 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0609 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8772 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6456 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6942 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.724 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4436 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4304 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3781 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3677 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0496 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8827 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6184 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7086 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6321 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.596 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6569 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8866 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7608 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0651 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4177 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.2903 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0622 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1872 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.3402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.1489 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5598 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2871 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.2238 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9205 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.2326 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.7435 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.2157 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.1139 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.6898 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7327 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -175.9936 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.3893 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.9121 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.3488 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9659 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.1291 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.0131 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.4901 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.2478 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.6099 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.1132 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.2583 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.1161 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.3807 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.0266 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0569 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.9081 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.8294 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8092 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.3116 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.0498 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0514 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.4128 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0569 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1361 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.78 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.6835 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.478 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.8957 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.9578 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.8808 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.2544 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.1139 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.9967 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.9417 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.227 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.1134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068700 1.207453 -0.179702 2 6 0 1.389767 0.002176 0.414115 3 6 0 1.072472 -1.205178 -0.177062 4 6 0 -1.068843 -1.207644 -0.179598 5 6 0 -1.389945 -0.002296 0.413572 6 6 0 -1.072138 1.205473 -0.177072 7 1 0 1.273612 2.126100 0.337344 8 1 0 1.566679 0.003696 1.475823 9 1 0 -1.567519 -0.003579 1.475190 10 1 0 -1.099166 1.282271 -1.248203 11 1 0 -1.278170 2.121612 0.344005 12 1 0 1.093632 1.279951 -1.251204 13 1 0 1.279356 -2.121818 0.342817 14 1 0 1.099006 -1.280964 -1.248284 15 1 0 -1.093068 -1.281318 -1.251032 16 1 0 -1.274435 -2.125859 0.338023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412635 1.381257 0.000000 4 C 3.225180 2.803734 2.141318 0.000000 5 C 2.803641 2.779716 2.803439 1.381239 0.000000 6 C 2.140841 2.803284 3.226545 2.413121 1.381509 7 H 1.073889 2.128483 3.376756 4.107088 3.410340 8 H 2.106603 1.076348 2.106572 3.339721 3.141662 9 H 3.339898 3.141887 3.338163 2.106365 1.076367 10 H 2.418044 3.255262 3.471420 2.709707 2.120415 11 H 2.572500 3.408051 4.106648 3.376673 2.127985 12 H 1.074241 2.119833 2.707415 3.465944 3.253274 13 H 3.376603 2.128057 1.073920 2.573455 3.409186 14 H 2.708321 2.120038 1.074227 2.418064 3.254479 15 H 3.466262 3.253389 2.418424 1.074237 2.120127 16 H 4.107224 3.410615 2.573118 1.073927 2.128044 6 7 8 9 10 6 C 0.000000 7 H 2.571910 0.000000 8 H 3.337617 2.426236 0.000000 9 H 2.106461 3.728572 3.134207 0.000000 10 H 1.074221 2.975917 4.020174 3.047890 0.000000 11 H 1.073909 2.551795 3.722868 2.424817 1.808774 12 H 2.418650 1.808824 3.047831 4.020249 2.192801 13 H 4.107393 4.247925 2.425710 3.724769 4.447081 14 H 3.470408 3.762019 3.047922 4.019873 3.376705 15 H 2.708866 4.442365 4.020106 3.047951 2.563598 16 H 3.376984 4.956985 3.728475 2.425514 3.763267 11 12 13 14 15 11 H 0.000000 12 H 2.979686 0.000000 13 H 4.954557 3.761307 0.000000 14 H 4.445658 2.560922 1.808636 0.000000 15 H 3.762757 3.367752 2.979126 2.192076 0.000000 16 H 4.247477 4.442176 2.553799 2.977153 1.808657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5346734 3.7569895 2.3793963 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8126455731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540473166 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+02 7.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+01 7.43D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.12D-02 7.35D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.63D-05 2.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.58D-08 5.61D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.44D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.75D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 67.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17907 -10.17904 -10.17903 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80356 -0.75964 -0.69094 -0.63899 Alpha occ. eigenvalues -- -0.56780 -0.52637 -0.48257 -0.45119 -0.43956 Alpha occ. eigenvalues -- -0.39950 -0.38164 -0.37369 -0.35309 -0.34426 Alpha occ. eigenvalues -- -0.33462 -0.23446 -0.20704 Alpha virt. eigenvalues -- 0.00110 0.02197 0.09751 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14511 0.14692 0.17900 0.18956 0.19802 Alpha virt. eigenvalues -- 0.20295 0.23940 0.24199 0.26944 0.33074 Alpha virt. eigenvalues -- 0.36950 0.41467 0.48177 0.50546 0.54224 Alpha virt. eigenvalues -- 0.55705 0.55972 0.57931 0.61225 0.62061 Alpha virt. eigenvalues -- 0.64049 0.64995 0.67848 0.72201 0.74140 Alpha virt. eigenvalues -- 0.78744 0.80575 0.84668 0.86299 0.88316 Alpha virt. eigenvalues -- 0.88544 0.89234 0.90493 0.91758 0.93645 Alpha virt. eigenvalues -- 0.95247 0.96985 0.99364 1.02578 1.13104 Alpha virt. eigenvalues -- 1.15335 1.22148 1.24565 1.29296 1.42462 Alpha virt. eigenvalues -- 1.52191 1.55486 1.56345 1.63340 1.66391 Alpha virt. eigenvalues -- 1.73480 1.77656 1.82320 1.86837 1.91849 Alpha virt. eigenvalues -- 1.97194 2.03258 2.05930 2.07521 2.09990 Alpha virt. eigenvalues -- 2.10170 2.17843 2.19805 2.27083 2.27203 Alpha virt. eigenvalues -- 2.32428 2.33696 2.38877 2.52151 2.53142 Alpha virt. eigenvalues -- 2.59504 2.60997 2.77424 2.82981 2.87327 Alpha virt. eigenvalues -- 2.92589 4.14233 4.27750 4.31837 4.40348 Alpha virt. eigenvalues -- 4.43186 4.54736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096378 0.575848 -0.041898 -0.025080 -0.029057 0.108861 2 C 0.575848 4.717505 0.576041 -0.029023 -0.049975 -0.028976 3 C -0.041898 0.576041 5.096510 0.108608 -0.028956 -0.025123 4 C -0.025080 -0.029023 0.108608 5.096254 0.576157 -0.041947 5 C -0.029057 -0.049975 -0.028956 0.576157 4.717576 0.575763 6 C 0.108861 -0.028976 -0.025123 -0.041947 0.575763 5.096631 7 H 0.366602 -0.025934 0.005719 0.000256 0.000409 -0.008876 8 H -0.056238 0.380602 -0.056215 0.000438 -0.001399 0.000434 9 H 0.000442 -0.001396 0.000428 -0.056226 0.380599 -0.056231 10 H -0.014649 -0.001665 0.001398 -0.009731 -0.035239 0.372679 11 H -0.008833 0.000403 0.000256 0.005720 -0.025948 0.366582 12 H 0.372672 -0.035314 -0.009756 0.001414 -0.001682 -0.014645 13 H 0.005719 -0.025944 0.366585 -0.008807 0.000401 0.000256 14 H -0.009765 -0.035264 0.372679 -0.014649 -0.001673 0.001404 15 H 0.001413 -0.001683 -0.014659 0.372681 -0.035309 -0.009726 16 H 0.000256 0.000409 -0.008832 0.366587 -0.025929 0.005721 7 8 9 10 11 12 1 C 0.366602 -0.056238 0.000442 -0.014649 -0.008833 0.372672 2 C -0.025934 0.380602 -0.001396 -0.001665 0.000403 -0.035314 3 C 0.005719 -0.056215 0.000428 0.001398 0.000256 -0.009756 4 C 0.000256 0.000438 -0.056226 -0.009731 0.005720 0.001414 5 C 0.000409 -0.001399 0.380599 -0.035239 -0.025948 -0.001682 6 C -0.008876 0.000434 -0.056231 0.372679 0.366582 -0.014645 7 H 0.567214 -0.007512 0.000075 0.001106 -0.002162 -0.042025 8 H -0.007512 0.619689 -0.000456 -0.000071 0.000079 0.006190 9 H 0.000075 -0.000456 0.619752 0.006185 -0.007544 -0.000072 10 H 0.001106 -0.000071 0.006185 0.574755 -0.042035 -0.005120 11 H -0.002162 0.000079 -0.007544 -0.042035 0.567307 0.001115 12 H -0.042025 0.006190 -0.000072 -0.005120 0.001115 0.574918 13 H -0.000240 -0.007528 0.000078 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006186 -0.000071 -0.000224 -0.000011 0.005341 15 H -0.000011 -0.000072 0.006191 0.005317 -0.000053 -0.000226 16 H -0.000002 0.000076 -0.007533 -0.000055 -0.000240 -0.000011 13 14 15 16 1 C 0.005719 -0.009765 0.001413 0.000256 2 C -0.025944 -0.035264 -0.001683 0.000409 3 C 0.366585 0.372679 -0.014659 -0.008832 4 C -0.008807 -0.014649 0.372681 0.366587 5 C 0.000401 -0.001673 -0.035309 -0.025929 6 C 0.000256 0.001404 -0.009726 0.005721 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007528 0.006186 -0.000072 0.000076 9 H 0.000078 -0.000071 0.006191 -0.007533 10 H -0.000011 -0.000224 0.005317 -0.000055 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005341 -0.000226 -0.000011 13 H 0.567286 -0.042055 0.001112 -0.002154 14 H -0.042055 0.574855 -0.005119 0.001108 15 H 0.001112 -0.005119 0.574954 -0.042058 16 H -0.002154 0.001108 -0.042058 0.567270 Mulliken charges: 1 1 C -0.342672 2 C -0.015635 3 C -0.342785 4 C -0.342652 5 C -0.015738 6 C -0.342805 7 H 0.145434 8 H 0.115797 9 H 0.115780 10 H 0.147359 11 H 0.145366 12 H 0.147253 13 H 0.145357 14 H 0.147309 15 H 0.147247 16 H 0.145386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049985 2 C 0.100162 3 C -0.050119 4 C -0.050018 5 C 0.100041 6 C -0.050080 APT charges: 1 1 C 0.077521 2 C -0.133353 3 C 0.077150 4 C 0.077522 5 C -0.133259 6 C 0.077126 7 H -0.004703 8 H 0.007422 9 H 0.007330 10 H -0.009502 11 H -0.004889 12 H -0.009645 13 H -0.004809 14 H -0.009538 15 H -0.009606 16 H -0.004768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063173 2 C -0.125931 3 C 0.062803 4 C 0.063148 5 C -0.125929 6 C 0.062736 Electronic spatial extent (au): = 585.6790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0006 Z= -0.0561 Tot= 0.0561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6464 YY= -35.5360 ZZ= -35.4725 XY= -0.0069 XZ= -0.0011 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7615 YY= 2.3490 ZZ= 2.4125 XY= -0.0069 XZ= -0.0011 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0001 ZZZ= -1.1656 XYY= 0.0030 XXY= -0.0039 XXZ= 2.1686 XZZ= -0.0001 YZZ= 0.0015 YYZ= 1.5984 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.5392 YYYY= -311.9959 ZZZZ= -93.7831 XXXY= -0.0431 XXXZ= -0.0079 YYYX= 0.0115 YYYZ= 0.0084 ZZZX= 0.0013 ZZZY= 0.0015 XXYY= -115.8978 XXZZ= -75.5596 YYZZ= -68.7214 XXYZ= -0.0033 YYXZ= 0.0005 ZZXY= -0.0191 N-N= 2.288126455731D+02 E-N=-1.000045135380D+03 KE= 2.325254990804D+02 Exact polarizability: 69.282 -0.020 78.172 -0.002 0.005 53.914 Approx polarizability: 117.772 -0.043 133.476 0.000 0.015 79.723 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002554084 0.002031388 0.001150472 2 6 0.009536501 0.000119143 -0.002210991 3 6 -0.002441516 -0.002175644 0.001114041 4 6 0.002424812 -0.002149511 0.001118677 5 6 -0.009531242 0.000086183 -0.002201133 6 6 0.002549763 0.002038673 0.001160847 7 1 0.002882408 0.008272100 0.003788935 8 1 0.001051104 0.000004109 0.010241556 9 1 -0.001034541 -0.000027429 0.010236450 10 1 -0.000752235 0.001059102 -0.008945013 11 1 -0.002916609 0.008266821 0.003781752 12 1 0.000754208 0.001065149 -0.008944385 13 1 0.002862650 -0.008255534 0.003812308 14 1 0.000757613 -0.001047145 -0.008943768 15 1 -0.000747923 -0.001022617 -0.008947348 16 1 -0.002840908 -0.008264787 0.003787600 ------------------------------------------------------------------- Cartesian Forces: Max 0.010241556 RMS 0.004876889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012970548 RMS 0.003913144 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03073 0.00197 0.00563 0.00819 0.01035 Eigenvalues --- 0.01099 0.01242 0.01539 0.02300 0.02573 Eigenvalues --- 0.02673 0.02727 0.02809 0.02823 0.03101 Eigenvalues --- 0.04171 0.04583 0.05257 0.05328 0.05429 Eigenvalues --- 0.05974 0.06113 0.06814 0.07165 0.09798 Eigenvalues --- 0.12176 0.12381 0.17191 0.32742 0.33751 Eigenvalues --- 0.37603 0.37984 0.38534 0.38740 0.38805 Eigenvalues --- 0.38825 0.38844 0.39093 0.40221 0.42263 Eigenvalues --- 0.46053 0.54909 Eigenvectors required to have negative eigenvalues: R2 R7 D44 D16 D53 1 -0.50995 0.50969 -0.15714 0.15713 -0.15709 D34 D50 D24 D6 D40 1 0.15706 0.11705 -0.11660 -0.11641 0.11638 RFO step: Lambda0=2.579768525D-08 Lambda=-4.85793784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02558245 RMS(Int)= 0.00011541 Iteration 2 RMS(Cart)= 0.00009522 RMS(Int)= 0.00004879 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.01287 0.00000 0.02229 0.02229 2.63285 R2 4.04560 0.00525 0.00000 0.08647 0.08657 4.13217 R3 2.02936 0.00945 0.00000 0.02373 0.02373 2.05309 R4 2.03002 0.00898 0.00000 0.02279 0.02279 2.05281 R5 2.61020 0.01297 0.00000 0.02272 0.02272 2.63291 R6 2.03400 0.01027 0.00000 0.02644 0.02644 2.06044 R7 4.04650 0.00528 0.00000 0.08546 0.08555 4.13206 R8 2.02941 0.00944 0.00000 0.02370 0.02370 2.05311 R9 2.03000 0.00899 0.00000 0.02280 0.02280 2.05279 R10 2.61016 0.01294 0.00000 0.02268 0.02267 2.63284 R11 2.03001 0.00898 0.00000 0.02279 0.02279 2.05281 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05310 R13 2.61067 0.01287 0.00000 0.02226 0.02227 2.63294 R14 2.03404 0.01027 0.00000 0.02641 0.02641 2.06045 R15 2.02998 0.00899 0.00000 0.02281 0.02281 2.05279 R16 2.02939 0.00945 0.00000 0.02372 0.02372 2.05311 R17 4.14379 0.00115 0.00000 0.03958 0.03949 4.18328 R18 4.14242 0.00117 0.00000 0.04039 0.04029 4.18272 A1 1.80398 0.00075 0.00000 0.00583 0.00574 1.80972 A2 2.08868 -0.00009 0.00000 -0.00004 -0.00014 2.08854 A3 2.07401 0.00008 0.00000 0.00039 0.00039 2.07440 A4 1.76299 0.00087 0.00000 0.01541 0.01537 1.77836 A5 1.59530 -0.00111 0.00000 -0.01189 -0.01180 1.58349 A6 2.00213 -0.00030 0.00000 -0.00571 -0.00566 1.99647 A7 2.12382 0.00024 0.00000 0.00681 0.00677 2.13059 A8 2.04989 -0.00028 0.00000 -0.00474 -0.00473 2.04516 A9 2.05011 -0.00030 0.00000 -0.00496 -0.00495 2.04516 A10 1.80414 0.00073 0.00000 0.00582 0.00574 1.80987 A11 2.08821 -0.00008 0.00000 0.00007 -0.00003 2.08818 A12 2.07464 0.00007 0.00000 0.00009 0.00009 2.07473 A13 1.76423 0.00086 0.00000 0.01491 0.01488 1.77911 A14 1.59424 -0.00112 0.00000 -0.01139 -0.01131 1.58292 A15 2.00178 -0.00028 0.00000 -0.00550 -0.00547 1.99631 A16 1.80386 0.00073 0.00000 0.00595 0.00586 1.80972 A17 1.59461 -0.00111 0.00000 -0.01135 -0.01126 1.58335 A18 1.76385 0.00085 0.00000 0.01483 0.01479 1.77864 A19 2.07480 0.00007 0.00000 -0.00014 -0.00014 2.07466 A20 2.08821 -0.00007 0.00000 0.00020 0.00011 2.08832 A21 2.00179 -0.00028 0.00000 -0.00546 -0.00542 1.99637 A22 2.12448 0.00024 0.00000 0.00649 0.00645 2.13093 A23 2.04978 -0.00030 0.00000 -0.00479 -0.00478 2.04499 A24 2.04955 -0.00028 0.00000 -0.00459 -0.00458 2.04496 A25 1.80429 0.00074 0.00000 0.00562 0.00554 1.80983 A26 1.59467 -0.00112 0.00000 -0.01175 -0.01167 1.58300 A27 1.76365 0.00087 0.00000 0.01541 0.01537 1.77902 A28 2.07490 0.00008 0.00000 0.00011 0.00011 2.07500 A29 2.08774 -0.00009 0.00000 0.00033 0.00023 2.08796 A30 2.00204 -0.00030 0.00000 -0.00577 -0.00573 1.99632 A31 1.54692 0.00112 0.00000 0.01176 0.01167 1.55860 A32 1.54629 0.00112 0.00000 0.01189 0.01180 1.55810 A33 1.54736 0.00112 0.00000 0.01139 0.01131 1.55867 A34 1.54698 0.00111 0.00000 0.01135 0.01126 1.55824 D1 1.13248 -0.00169 0.00000 -0.01648 -0.01646 1.11602 D2 -1.63644 -0.00062 0.00000 -0.00664 -0.00661 -1.64305 D3 3.07292 -0.00012 0.00000 0.00679 0.00676 3.07968 D4 0.30400 0.00094 0.00000 0.01663 0.01661 0.32061 D5 -0.59848 -0.00083 0.00000 -0.00596 -0.00598 -0.60446 D6 2.91579 0.00023 0.00000 0.00388 0.00387 2.91966 D7 -0.00327 0.00001 0.00000 0.00097 0.00098 -0.00229 D8 -2.10033 0.00012 0.00000 0.00333 0.00335 -2.09698 D9 2.16681 0.00058 0.00000 0.01008 0.01017 2.17698 D10 -2.17398 -0.00056 0.00000 -0.00779 -0.00788 -2.18186 D11 2.01214 -0.00044 0.00000 -0.00544 -0.00551 2.00663 D12 -0.00391 0.00001 0.00000 0.00131 0.00131 -0.00259 D13 2.09301 -0.00010 0.00000 -0.00108 -0.00110 2.09190 D14 -0.00406 0.00001 0.00000 0.00127 0.00127 -0.00279 D15 -2.02010 0.00047 0.00000 0.00802 0.00809 -2.01202 D16 1.85381 0.00023 0.00000 -0.00070 -0.00074 1.85307 D17 0.00199 0.00000 0.00000 -0.00062 -0.00062 0.00137 D18 -1.79228 -0.00039 0.00000 -0.01128 -0.01133 -1.80361 D19 -1.12980 0.00169 0.00000 0.01571 0.01570 -1.11410 D20 -3.07167 0.00014 0.00000 -0.00699 -0.00696 -3.07862 D21 0.60021 0.00082 0.00000 0.00567 0.00570 0.60591 D22 1.63908 0.00062 0.00000 0.00592 0.00589 1.64497 D23 -0.30279 -0.00092 0.00000 -0.01678 -0.01677 -0.31956 D24 -2.91410 -0.00025 0.00000 -0.00412 -0.00411 -2.91821 D25 -0.00225 0.00001 0.00000 0.00046 0.00046 -0.00179 D26 2.09462 -0.00012 0.00000 -0.00198 -0.00200 2.09263 D27 -2.17276 -0.00057 0.00000 -0.00839 -0.00848 -2.18124 D28 2.16853 0.00057 0.00000 0.00915 0.00924 2.17778 D29 -2.01777 0.00044 0.00000 0.00672 0.00679 -2.01099 D30 -0.00198 0.00000 0.00000 0.00031 0.00031 -0.00167 D31 -2.09890 0.00013 0.00000 0.00269 0.00271 -2.09619 D32 -0.00203 0.00000 0.00000 0.00026 0.00025 -0.00177 D33 2.01377 -0.00044 0.00000 -0.00616 -0.00622 2.00755 D34 -1.85051 -0.00021 0.00000 -0.00026 -0.00022 -1.85073 D35 0.00099 0.00000 0.00000 -0.00012 -0.00012 0.00087 D36 1.79609 0.00038 0.00000 0.01026 0.01030 1.80639 D37 1.13149 -0.00168 0.00000 -0.01588 -0.01586 1.11562 D38 -1.63728 -0.00062 0.00000 -0.00610 -0.00607 -1.64335 D39 -0.59885 -0.00082 0.00000 -0.00590 -0.00592 -0.60477 D40 2.91557 0.00024 0.00000 0.00388 0.00387 2.91944 D41 3.07268 -0.00014 0.00000 0.00686 0.00684 3.07951 D42 0.30391 0.00092 0.00000 0.01664 0.01663 0.32054 D43 0.00099 0.00000 0.00000 -0.00012 -0.00012 0.00087 D44 1.85243 0.00022 0.00000 0.00014 0.00010 1.85253 D45 -1.79385 -0.00037 0.00000 -0.01044 -0.01048 -1.80433 D46 -1.12894 0.00167 0.00000 0.01527 0.01526 -1.11368 D47 0.60175 0.00081 0.00000 0.00469 0.00472 0.60648 D48 -3.06996 0.00010 0.00000 -0.00801 -0.00798 -3.07794 D49 1.63987 0.00061 0.00000 0.00546 0.00543 1.64531 D50 -2.91262 -0.00025 0.00000 -0.00512 -0.00511 -2.91773 D51 -0.30115 -0.00096 0.00000 -0.01783 -0.01781 -0.31896 D52 0.00199 0.00000 0.00000 -0.00062 -0.00062 0.00137 D53 -1.84999 -0.00023 0.00000 -0.00031 -0.00027 -1.85027 D54 1.79667 0.00040 0.00000 0.01011 0.01015 1.80682 D55 -0.00396 0.00001 0.00000 0.00119 0.00121 -0.00276 D56 -0.00198 0.00000 0.00000 0.00023 0.00023 -0.00175 Item Value Threshold Converged? Maximum Force 0.012971 0.000450 NO RMS Force 0.003913 0.000300 NO Maximum Displacement 0.081702 0.001800 NO RMS Displacement 0.025593 0.001200 NO Predicted change in Energy=-2.506278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091578 1.220212 -0.177525 2 6 0 1.423090 0.002162 0.412033 3 6 0 1.095080 -1.217798 -0.175615 4 6 0 -1.091509 -1.220326 -0.177540 5 6 0 -1.423160 -0.002175 0.411720 6 6 0 -1.095070 1.217925 -0.175627 7 1 0 1.314953 2.147682 0.342352 8 1 0 1.609914 0.003280 1.486244 9 1 0 -1.610255 -0.003285 1.485891 10 1 0 -1.109348 1.299654 -1.258744 11 1 0 -1.320181 2.143456 0.346979 12 1 0 1.104347 1.298946 -1.260895 13 1 0 1.320385 -2.143578 0.346462 14 1 0 1.109300 -1.298928 -1.258780 15 1 0 -1.104098 -1.299569 -1.260872 16 1 0 -1.315083 -2.147582 0.342649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.438014 1.393278 0.000000 4 C 3.274462 2.857496 2.186591 0.000000 5 C 2.857508 2.846253 2.857312 1.393238 0.000000 6 C 2.186651 2.857368 3.275593 2.438255 1.393293 7 H 1.086448 2.149373 3.412197 4.171909 3.481948 8 H 2.125494 1.090337 2.125526 3.400452 3.217789 9 H 3.400560 3.217823 3.399188 2.125391 1.090344 10 H 2.453451 3.299730 3.517135 2.742193 2.140954 11 H 2.635160 3.480647 4.171884 3.412102 2.149076 12 H 1.086302 2.140545 2.740788 3.513143 3.298310 13 H 3.412037 2.149197 1.086460 2.635186 3.480934 14 H 2.741440 2.140774 1.086292 2.453328 3.299317 15 H 3.513393 3.298453 2.453742 1.086300 2.140700 16 H 4.171887 3.481926 2.634764 1.086456 2.149238 6 7 8 9 10 6 C 0.000000 7 H 2.634571 0.000000 8 H 3.399135 2.448254 0.000000 9 H 2.125421 3.806729 3.220176 0.000000 10 H 1.086290 3.026532 4.075528 3.079217 0.000000 11 H 1.086461 2.635142 3.803122 2.447399 1.826142 12 H 2.453937 1.826228 3.079143 4.075501 2.213696 13 H 4.172134 4.291265 2.447842 3.803656 4.509560 14 H 3.516678 3.805922 3.079208 4.075278 3.416874 15 H 2.741462 4.506182 4.075527 3.079165 2.599229 16 H 3.412281 5.036506 3.806524 2.447884 3.806603 11 12 13 14 15 11 H 0.000000 12 H 3.029322 0.000000 13 H 5.035002 3.805422 0.000000 14 H 4.508974 2.597879 1.826142 0.000000 15 H 3.806086 3.410206 3.028860 2.213399 0.000000 16 H 4.291044 4.505946 2.635474 3.026950 1.826177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4492451 3.6089347 2.2988219 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7061182468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\BOAT_TS_GUESS_QTS2_OPT__REOPT_BLYP.chk" B after Tr= -0.000001 0.000003 0.000656 Rot= 1.000000 -0.000003 -0.000008 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543054971 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D+02 8.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D+01 7.88D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 7.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-04 2.89D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.52D-08 6.00D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.95D-11 1.73D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.27 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264738 0.000028112 0.000240757 2 6 0.000824054 0.000006803 -0.000441228 3 6 0.000266980 -0.000043151 0.000234750 4 6 -0.000273666 -0.000041461 0.000231827 5 6 -0.000825187 0.000016074 -0.000429403 6 6 -0.000266113 0.000030196 0.000244550 7 1 0.000278252 0.000372341 0.000114284 8 1 -0.000021019 0.000000242 0.000523974 9 1 0.000028486 -0.000002521 0.000524313 10 1 -0.000180583 0.000040459 -0.000390528 11 1 -0.000282395 0.000381208 0.000095887 12 1 0.000185835 0.000072440 -0.000388029 13 1 0.000271693 -0.000376755 0.000107587 14 1 0.000189951 -0.000051913 -0.000388945 15 1 -0.000190831 -0.000057395 -0.000390086 16 1 -0.000270196 -0.000374681 0.000110289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825187 RMS 0.000305654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000860876 RMS 0.000220376 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03110 0.00182 0.00538 0.00724 0.00970 Eigenvalues --- 0.01034 0.01247 0.01522 0.02205 0.02479 Eigenvalues --- 0.02488 0.02582 0.02687 0.02701 0.02936 Eigenvalues --- 0.04090 0.04522 0.05153 0.05255 0.05268 Eigenvalues --- 0.05819 0.05838 0.06405 0.06463 0.09658 Eigenvalues --- 0.12008 0.12218 0.16353 0.30681 0.31664 Eigenvalues --- 0.34733 0.35078 0.35873 0.36087 0.36090 Eigenvalues --- 0.36175 0.36216 0.36473 0.37343 0.39938 Eigenvalues --- 0.43036 0.51417 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D53 D16 1 0.51530 -0.51526 -0.15674 -0.15673 0.15672 D34 D50 D24 D40 D6 1 0.15671 0.11663 -0.11651 0.11630 -0.11625 RFO step: Lambda0=2.679410825D-10 Lambda=-7.44089987D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607087 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00052 0.00000 -0.00002 -0.00002 2.63282 R2 4.13217 0.00086 0.00000 0.03665 0.03665 4.16882 R3 2.05309 0.00043 0.00000 0.00101 0.00101 2.05410 R4 2.05281 0.00039 0.00000 0.00103 0.00102 2.05384 R5 2.63291 0.00053 0.00000 -0.00008 -0.00008 2.63283 R6 2.06044 0.00051 0.00000 0.00149 0.00149 2.06192 R7 4.13206 0.00086 0.00000 0.03676 0.03676 4.16882 R8 2.05311 0.00043 0.00000 0.00099 0.00099 2.05410 R9 2.05279 0.00039 0.00000 0.00104 0.00104 2.05384 R10 2.63284 0.00053 0.00000 -0.00001 -0.00002 2.63282 R11 2.05281 0.00039 0.00000 0.00103 0.00103 2.05384 R12 2.05310 0.00043 0.00000 0.00099 0.00099 2.05410 R13 2.63294 0.00052 0.00000 -0.00011 -0.00011 2.63283 R14 2.06045 0.00051 0.00000 0.00147 0.00147 2.06192 R15 2.05279 0.00039 0.00000 0.00105 0.00105 2.05384 R16 2.05311 0.00043 0.00000 0.00098 0.00098 2.05410 R17 4.18328 0.00027 0.00000 0.02225 0.02225 4.20553 R18 4.18272 0.00027 0.00000 0.02279 0.02279 4.20551 A1 1.80972 0.00010 0.00000 -0.00327 -0.00327 1.80646 A2 2.08854 -0.00002 0.00000 0.00104 0.00104 2.08958 A3 2.07440 0.00000 0.00000 0.00145 0.00144 2.07583 A4 1.77836 0.00013 0.00000 0.00103 0.00103 1.77939 A5 1.58349 -0.00015 0.00000 -0.00375 -0.00375 1.57974 A6 1.99647 -0.00003 0.00000 0.00062 0.00062 1.99708 A7 2.13059 0.00001 0.00000 0.00337 0.00336 2.13395 A8 2.04516 -0.00002 0.00000 -0.00057 -0.00058 2.04458 A9 2.04516 -0.00002 0.00000 -0.00058 -0.00059 2.04457 A10 1.80987 0.00009 0.00000 -0.00343 -0.00342 1.80645 A11 2.08818 -0.00002 0.00000 0.00137 0.00136 2.08955 A12 2.07473 0.00000 0.00000 0.00114 0.00112 2.07585 A13 1.77911 0.00013 0.00000 0.00037 0.00037 1.77948 A14 1.58292 -0.00014 0.00000 -0.00320 -0.00320 1.57972 A15 1.99631 -0.00002 0.00000 0.00075 0.00075 1.99706 A16 1.80972 0.00010 0.00000 -0.00327 -0.00327 1.80646 A17 1.58335 -0.00014 0.00000 -0.00361 -0.00361 1.57974 A18 1.77864 0.00013 0.00000 0.00076 0.00076 1.77940 A19 2.07466 0.00000 0.00000 0.00119 0.00118 2.07583 A20 2.08832 -0.00002 0.00000 0.00126 0.00126 2.08957 A21 1.99637 -0.00002 0.00000 0.00072 0.00071 1.99708 A22 2.13093 0.00000 0.00000 0.00303 0.00302 2.13395 A23 2.04499 -0.00002 0.00000 -0.00041 -0.00042 2.04457 A24 2.04496 -0.00002 0.00000 -0.00039 -0.00039 2.04457 A25 1.80983 0.00010 0.00000 -0.00338 -0.00337 1.80645 A26 1.58300 -0.00015 0.00000 -0.00327 -0.00327 1.57972 A27 1.77902 0.00013 0.00000 0.00046 0.00046 1.77948 A28 2.07500 0.00000 0.00000 0.00087 0.00085 2.07585 A29 2.08796 -0.00002 0.00000 0.00159 0.00158 2.08954 A30 1.99632 -0.00003 0.00000 0.00075 0.00075 1.99706 A31 1.55860 0.00015 0.00000 0.00327 0.00327 1.56187 A32 1.55810 0.00015 0.00000 0.00376 0.00376 1.56185 A33 1.55867 0.00014 0.00000 0.00320 0.00320 1.56187 A34 1.55824 0.00014 0.00000 0.00362 0.00361 1.56186 D1 1.11602 -0.00021 0.00000 0.00420 0.00420 1.12022 D2 -1.64305 -0.00008 0.00000 -0.00215 -0.00215 -1.64520 D3 3.07968 0.00001 0.00000 0.00367 0.00367 3.08334 D4 0.32061 0.00014 0.00000 -0.00268 -0.00268 0.31793 D5 -0.60446 -0.00009 0.00000 0.01012 0.01013 -0.59433 D6 2.91966 0.00004 0.00000 0.00377 0.00378 2.92343 D7 -0.00229 0.00001 0.00000 0.00208 0.00208 -0.00021 D8 -2.09698 0.00003 0.00000 0.00265 0.00264 -2.09434 D9 2.17698 0.00008 0.00000 0.00261 0.00261 2.17958 D10 -2.18186 -0.00007 0.00000 0.00186 0.00187 -2.18000 D11 2.00663 -0.00004 0.00000 0.00243 0.00242 2.00906 D12 -0.00259 0.00001 0.00000 0.00239 0.00239 -0.00021 D13 2.09190 -0.00002 0.00000 0.00200 0.00201 2.09391 D14 -0.00279 0.00001 0.00000 0.00257 0.00257 -0.00022 D15 -2.01202 0.00005 0.00000 0.00253 0.00253 -2.00949 D16 1.85307 0.00002 0.00000 -0.00696 -0.00696 1.84611 D17 0.00137 0.00000 0.00000 -0.00127 -0.00126 0.00011 D18 -1.80361 -0.00008 0.00000 -0.00072 -0.00072 -1.80432 D19 -1.11410 0.00021 0.00000 -0.00593 -0.00593 -1.12002 D20 -3.07862 -0.00001 0.00000 -0.00461 -0.00461 -3.08324 D21 0.60591 0.00009 0.00000 -0.01140 -0.01140 0.59451 D22 1.64497 0.00008 0.00000 0.00042 0.00043 1.64539 D23 -0.31956 -0.00014 0.00000 0.00174 0.00174 -0.31782 D24 -2.91821 -0.00004 0.00000 -0.00505 -0.00505 -2.92326 D25 -0.00179 0.00000 0.00000 0.00159 0.00159 -0.00020 D26 2.09263 -0.00003 0.00000 0.00128 0.00129 2.09392 D27 -2.18124 -0.00007 0.00000 0.00124 0.00125 -2.17999 D28 2.17778 0.00007 0.00000 0.00181 0.00181 2.17959 D29 -2.01099 0.00005 0.00000 0.00151 0.00151 -2.00948 D30 -0.00167 0.00000 0.00000 0.00147 0.00147 -0.00020 D31 -2.09619 0.00003 0.00000 0.00186 0.00186 -2.09433 D32 -0.00177 0.00000 0.00000 0.00156 0.00156 -0.00021 D33 2.00755 -0.00004 0.00000 0.00152 0.00151 2.00906 D34 -1.85073 -0.00003 0.00000 0.00484 0.00484 -1.84589 D35 0.00087 0.00000 0.00000 -0.00077 -0.00076 0.00010 D36 1.80639 0.00007 0.00000 -0.00177 -0.00177 1.80462 D37 1.11562 -0.00021 0.00000 0.00459 0.00460 1.12022 D38 -1.64335 -0.00008 0.00000 -0.00184 -0.00184 -1.64520 D39 -0.60477 -0.00009 0.00000 0.01044 0.01044 -0.59433 D40 2.91944 0.00004 0.00000 0.00400 0.00400 2.92344 D41 3.07951 0.00001 0.00000 0.00383 0.00383 3.08335 D42 0.32054 0.00014 0.00000 -0.00260 -0.00261 0.31793 D43 0.00087 0.00000 0.00000 -0.00077 -0.00076 0.00010 D44 1.85253 0.00003 0.00000 -0.00642 -0.00642 1.84611 D45 -1.80433 -0.00007 0.00000 0.00000 0.00000 -1.80433 D46 -1.11368 0.00020 0.00000 -0.00634 -0.00634 -1.12002 D47 0.60648 0.00009 0.00000 -0.01196 -0.01196 0.59452 D48 -3.07794 -0.00002 0.00000 -0.00529 -0.00529 -3.08323 D49 1.64531 0.00008 0.00000 0.00009 0.00009 1.64540 D50 -2.91773 -0.00004 0.00000 -0.00553 -0.00553 -2.92325 D51 -0.31896 -0.00015 0.00000 0.00114 0.00115 -0.31782 D52 0.00137 0.00000 0.00000 -0.00127 -0.00126 0.00011 D53 -1.85027 -0.00003 0.00000 0.00438 0.00438 -1.84589 D54 1.80682 0.00007 0.00000 -0.00220 -0.00220 1.80462 D55 -0.00276 0.00001 0.00000 0.00253 0.00254 -0.00022 D56 -0.00175 0.00000 0.00000 0.00153 0.00154 -0.00021 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.020577 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-3.738814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101355 1.221579 -0.176667 2 6 0 1.428307 0.001950 0.412142 3 6 0 1.104686 -1.218648 -0.176512 4 6 0 -1.101357 -1.221566 -0.176743 5 6 0 -1.428330 -0.001954 0.412088 6 6 0 -1.104689 1.218661 -0.176516 7 1 0 1.325266 2.148848 0.344450 8 1 0 1.614791 0.002271 1.487211 9 1 0 -1.614853 -0.002307 1.487150 10 1 0 -1.114570 1.298883 -1.260350 11 1 0 -1.331070 2.145211 0.344814 12 1 0 1.110897 1.301584 -1.260521 13 1 0 1.331052 -2.145215 0.344793 14 1 0 1.114602 -1.298831 -1.260349 15 1 0 -1.110854 -1.301543 -1.260599 16 1 0 -1.325291 -2.148849 0.344340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440229 1.393234 0.000000 4 C 3.289514 2.871059 2.206046 0.000000 5 C 2.871058 2.856640 2.871057 1.393229 0.000000 6 C 2.206047 2.871058 3.289653 2.440230 1.393233 7 H 1.086981 2.150436 3.414687 4.185670 3.494684 8 H 2.125751 1.091123 2.125752 3.412328 3.227459 9 H 3.412327 3.227458 3.412206 2.125749 1.091123 10 H 2.467928 3.308397 3.526721 2.743546 2.141885 11 H 2.653627 3.494605 4.185718 3.414671 2.150419 12 H 1.086844 2.141868 2.743479 3.526320 3.308248 13 H 3.414672 2.150421 1.086981 2.653628 3.494608 14 H 2.743540 2.141884 1.086844 2.467924 3.308390 15 H 3.526319 3.308246 2.467941 1.086844 2.141869 16 H 4.185672 3.494686 2.653554 1.086981 2.150433 6 7 8 9 10 6 C 0.000000 7 H 2.653552 0.000000 8 H 3.412208 2.448983 0.000000 9 H 2.125751 3.818053 3.229647 0.000000 10 H 1.086844 3.041484 4.084079 3.080932 0.000000 11 H 1.086981 2.656339 3.817769 2.448939 1.827484 12 H 2.467948 1.827496 3.080933 4.084059 2.225469 13 H 4.185721 4.294067 2.448943 3.817772 4.518779 14 H 3.526715 3.808707 3.080932 4.084073 3.423058 15 H 2.743484 4.518414 4.084058 3.080933 2.600428 16 H 3.414686 5.049322 3.818056 2.448979 3.808712 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049223 3.808664 0.000000 14 H 4.518771 2.600418 1.827484 0.000000 15 H 3.808669 3.422345 3.041705 2.225458 0.000000 16 H 4.294064 4.518415 2.656345 3.041486 1.827495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4423661 3.5683198 2.2808383 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1615332864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\BOAT_TS_GUESS_QTS2_OPT__REOPT_BLYP.chk" B after Tr= -0.000008 0.000005 0.000071 Rot= 1.000000 -0.000003 -0.000010 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093021 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011862 0.000006463 -0.000004806 2 6 0.000027574 -0.000001035 0.000009976 3 6 0.000012254 -0.000006730 -0.000005465 4 6 -0.000011831 -0.000007240 -0.000005110 5 6 -0.000027786 0.000001148 0.000010538 6 6 -0.000012023 0.000007405 -0.000005570 7 1 0.000006383 -0.000000524 -0.000000287 8 1 -0.000000786 -0.000000268 0.000001557 9 1 0.000000745 0.000000256 0.000001491 10 1 -0.000008516 0.000000108 -0.000000165 11 1 -0.000005544 0.000000044 -0.000000663 12 1 0.000008148 0.000000956 -0.000000261 13 1 0.000005437 -0.000000023 -0.000000536 14 1 0.000008718 -0.000000230 -0.000000123 15 1 -0.000008500 -0.000000778 -0.000000271 16 1 -0.000006136 0.000000446 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027786 RMS 0.000007985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029335 RMS 0.000005570 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03042 0.00182 0.00541 0.00707 0.00941 Eigenvalues --- 0.01008 0.01247 0.01525 0.02173 0.02424 Eigenvalues --- 0.02453 0.02541 0.02635 0.02654 0.02872 Eigenvalues --- 0.04082 0.04515 0.05137 0.05196 0.05267 Eigenvalues --- 0.05759 0.05827 0.06288 0.06350 0.09648 Eigenvalues --- 0.12037 0.12238 0.16242 0.30646 0.31628 Eigenvalues --- 0.34589 0.34926 0.35774 0.35991 0.35996 Eigenvalues --- 0.36081 0.36112 0.36371 0.37294 0.39964 Eigenvalues --- 0.42968 0.51423 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D34 D44 1 0.51632 -0.51632 -0.15725 0.15725 -0.15725 D16 D50 D24 D6 D40 1 0.15725 0.11626 -0.11626 -0.11623 0.11623 RFO step: Lambda0=1.935777927D-14 Lambda=-8.85326560D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00001 0.00000 -0.00001 -0.00001 2.63281 R2 4.16882 0.00003 0.00000 0.00140 0.00140 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63283 0.00001 0.00000 -0.00001 -0.00001 2.63282 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16882 0.00003 0.00000 0.00140 0.00140 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63282 0.00001 0.00000 -0.00001 -0.00001 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63283 0.00001 0.00000 -0.00001 -0.00001 2.63282 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20553 0.00001 0.00000 0.00100 0.00100 4.20653 R18 4.20551 0.00001 0.00000 0.00102 0.00102 4.20653 A1 1.80646 0.00001 0.00000 -0.00013 -0.00013 1.80633 A2 2.08958 0.00000 0.00000 0.00002 0.00002 2.08960 A3 2.07583 0.00000 0.00000 0.00005 0.00005 2.07589 A4 1.77939 0.00000 0.00000 0.00000 0.00000 1.77940 A5 1.57974 0.00000 0.00000 -0.00011 -0.00011 1.57963 A6 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A7 2.13395 -0.00001 0.00000 0.00006 0.00006 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04460 A9 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A11 2.08955 0.00000 0.00000 0.00004 0.00004 2.08958 A12 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A13 1.77948 0.00000 0.00000 -0.00003 -0.00003 1.77945 A14 1.57972 0.00000 0.00000 -0.00008 -0.00008 1.57964 A15 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A16 1.80646 0.00000 0.00000 -0.00013 -0.00013 1.80633 A17 1.57974 0.00000 0.00000 -0.00011 -0.00011 1.57963 A18 1.77940 0.00000 0.00000 0.00000 0.00000 1.77939 A19 2.07583 0.00000 0.00000 0.00005 0.00005 2.07589 A20 2.08957 0.00000 0.00000 0.00003 0.00003 2.08960 A21 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A22 2.13395 -0.00001 0.00000 0.00006 0.00006 2.13401 A23 2.04457 0.00000 0.00000 0.00002 0.00002 2.04460 A24 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A26 1.57972 0.00000 0.00000 -0.00008 -0.00008 1.57964 A27 1.77948 0.00000 0.00000 -0.00002 -0.00002 1.77945 A28 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A29 2.08954 0.00000 0.00000 0.00004 0.00004 2.08958 A30 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A31 1.56187 0.00000 0.00000 0.00008 0.00008 1.56195 A32 1.56185 0.00000 0.00000 0.00011 0.00011 1.56196 A33 1.56187 0.00000 0.00000 0.00008 0.00008 1.56195 A34 1.56186 0.00000 0.00000 0.00011 0.00011 1.56196 D1 1.12022 -0.00001 0.00000 0.00022 0.00022 1.12044 D2 -1.64520 0.00000 0.00000 -0.00009 -0.00009 -1.64529 D3 3.08334 0.00000 0.00000 0.00014 0.00014 3.08348 D4 0.31793 0.00000 0.00000 -0.00017 -0.00017 0.31776 D5 -0.59433 0.00000 0.00000 0.00041 0.00041 -0.59392 D6 2.92343 0.00000 0.00000 0.00010 0.00010 2.92354 D7 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D8 -2.09434 0.00000 0.00000 0.00009 0.00009 -2.09425 D9 2.17958 0.00000 0.00000 0.00005 0.00005 2.17963 D10 -2.18000 0.00000 0.00000 0.00011 0.00011 -2.17989 D11 2.00906 0.00000 0.00000 0.00011 0.00011 2.00917 D12 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D13 2.09391 0.00000 0.00000 0.00009 0.00009 2.09400 D14 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00013 D15 -2.00949 0.00000 0.00000 0.00006 0.00006 -2.00943 D16 1.84611 0.00000 0.00000 -0.00025 -0.00025 1.84586 D17 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D18 -1.80432 0.00000 0.00000 0.00000 0.00000 -1.80432 D19 -1.12002 0.00001 0.00000 -0.00029 -0.00029 -1.12031 D20 -3.08324 0.00000 0.00000 -0.00017 -0.00017 -3.08341 D21 0.59451 0.00000 0.00000 -0.00045 -0.00045 0.59406 D22 1.64539 0.00000 0.00000 0.00002 0.00002 1.64542 D23 -0.31782 0.00000 0.00000 0.00014 0.00014 -0.31768 D24 -2.92326 0.00000 0.00000 -0.00014 -0.00014 -2.92340 D25 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00013 D26 2.09392 0.00000 0.00000 0.00008 0.00008 2.09400 D27 -2.17999 0.00000 0.00000 0.00011 0.00011 -2.17989 D28 2.17959 0.00000 0.00000 0.00005 0.00005 2.17964 D29 -2.00948 0.00000 0.00000 0.00005 0.00005 -2.00943 D30 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00012 D31 -2.09433 0.00000 0.00000 0.00008 0.00008 -2.09425 D32 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D33 2.00906 0.00000 0.00000 0.00011 0.00011 2.00917 D34 -1.84589 0.00000 0.00000 0.00016 0.00016 -1.84572 D35 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D36 1.80462 0.00000 0.00000 -0.00010 -0.00010 1.80452 D37 1.12022 -0.00001 0.00000 0.00022 0.00022 1.12044 D38 -1.64520 0.00000 0.00000 -0.00009 -0.00009 -1.64529 D39 -0.59433 0.00000 0.00000 0.00041 0.00041 -0.59392 D40 2.92344 0.00000 0.00000 0.00010 0.00010 2.92354 D41 3.08335 0.00000 0.00000 0.00014 0.00014 3.08348 D42 0.31793 0.00000 0.00000 -0.00018 -0.00018 0.31776 D43 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D44 1.84611 0.00000 0.00000 -0.00024 -0.00024 1.84586 D45 -1.80433 0.00000 0.00000 0.00001 0.00001 -1.80432 D46 -1.12002 0.00001 0.00000 -0.00029 -0.00029 -1.12031 D47 0.59452 0.00000 0.00000 -0.00046 -0.00046 0.59406 D48 -3.08323 0.00000 0.00000 -0.00018 -0.00018 -3.08341 D49 1.64540 0.00000 0.00000 0.00002 0.00002 1.64541 D50 -2.92325 0.00000 0.00000 -0.00015 -0.00015 -2.92340 D51 -0.31782 0.00000 0.00000 0.00014 0.00014 -0.31768 D52 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D53 -1.84589 0.00000 0.00000 0.00016 0.00016 -1.84572 D54 1.80462 0.00000 0.00000 -0.00010 -0.00010 1.80452 D55 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00013 D56 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.426632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.206 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.206 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2255 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2255 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5023 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7239 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9364 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9518 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5125 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2663 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5022 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7222 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9375 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9568 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5112 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4233 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5023 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5122 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.952 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9366 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7238 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4244 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2665 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1455 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1453 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5022 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5114 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9566 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9377 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.722 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4232 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4886 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4875 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4888 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4878 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1839 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2627 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6625 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2158 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0529 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9969 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8809 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9045 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1104 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0118 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9723 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0128 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.135 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7745 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0063 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.38 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1726 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6565 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.063 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2742 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2098 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.4903 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0116 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9726 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.9043 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8813 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1345 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0114 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9965 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0123 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1108 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7616 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.006 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.397 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1839 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2628 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0527 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6627 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2161 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.006 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7742 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3804 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1725 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0633 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6561 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2742 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.49 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2095 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0063 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7614 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3972 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0127 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101355 1.221579 -0.176667 2 6 0 1.428307 0.001950 0.412142 3 6 0 1.104686 -1.218648 -0.176512 4 6 0 -1.101357 -1.221566 -0.176743 5 6 0 -1.428330 -0.001954 0.412088 6 6 0 -1.104689 1.218661 -0.176516 7 1 0 1.325266 2.148848 0.344450 8 1 0 1.614791 0.002271 1.487211 9 1 0 -1.614853 -0.002307 1.487150 10 1 0 -1.114570 1.298883 -1.260350 11 1 0 -1.331070 2.145211 0.344814 12 1 0 1.110897 1.301584 -1.260521 13 1 0 1.331052 -2.145215 0.344793 14 1 0 1.114602 -1.298831 -1.260349 15 1 0 -1.110854 -1.301543 -1.260599 16 1 0 -1.325291 -2.148849 0.344340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440229 1.393234 0.000000 4 C 3.289514 2.871059 2.206046 0.000000 5 C 2.871058 2.856640 2.871057 1.393229 0.000000 6 C 2.206047 2.871058 3.289653 2.440230 1.393233 7 H 1.086981 2.150436 3.414687 4.185670 3.494684 8 H 2.125751 1.091123 2.125752 3.412328 3.227459 9 H 3.412327 3.227458 3.412206 2.125749 1.091123 10 H 2.467928 3.308397 3.526721 2.743546 2.141885 11 H 2.653627 3.494605 4.185718 3.414671 2.150419 12 H 1.086844 2.141868 2.743479 3.526320 3.308248 13 H 3.414672 2.150421 1.086981 2.653628 3.494608 14 H 2.743540 2.141884 1.086844 2.467924 3.308390 15 H 3.526319 3.308246 2.467941 1.086844 2.141869 16 H 4.185672 3.494686 2.653554 1.086981 2.150433 6 7 8 9 10 6 C 0.000000 7 H 2.653552 0.000000 8 H 3.412208 2.448983 0.000000 9 H 2.125751 3.818053 3.229647 0.000000 10 H 1.086844 3.041484 4.084079 3.080932 0.000000 11 H 1.086981 2.656339 3.817769 2.448939 1.827484 12 H 2.467948 1.827496 3.080933 4.084059 2.225469 13 H 4.185721 4.294067 2.448943 3.817772 4.518779 14 H 3.526715 3.808707 3.080932 4.084073 3.423058 15 H 2.743484 4.518414 4.084058 3.080933 2.600428 16 H 3.414686 5.049322 3.818056 2.448979 3.808712 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049223 3.808664 0.000000 14 H 4.518771 2.600418 1.827484 0.000000 15 H 3.808669 3.422345 3.041705 2.225458 0.000000 16 H 4.294064 4.518415 2.656345 3.041486 1.827495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4423661 3.5683198 2.2808383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79551 -0.75756 -0.68442 -0.63886 Alpha occ. eigenvalues -- -0.56262 -0.52544 -0.47616 -0.44912 -0.43521 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36758 -0.35433 -0.34038 Alpha occ. eigenvalues -- -0.33397 -0.22872 -0.21271 Alpha virt. eigenvalues -- 0.00173 0.00851 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14033 0.17727 0.18741 0.19109 Alpha virt. eigenvalues -- 0.19581 0.23228 0.23470 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36271 0.40854 0.48514 0.49958 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60940 0.62012 Alpha virt. eigenvalues -- 0.64532 0.64802 0.67157 0.70493 0.72821 Alpha virt. eigenvalues -- 0.78199 0.79565 0.83968 0.85408 0.87104 Alpha virt. eigenvalues -- 0.87698 0.88168 0.89970 0.91140 0.92631 Alpha virt. eigenvalues -- 0.94170 0.95475 0.98042 1.01380 1.09329 Alpha virt. eigenvalues -- 1.13667 1.21500 1.21878 1.27792 1.42533 Alpha virt. eigenvalues -- 1.52994 1.53127 1.53263 1.60710 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78183 1.81262 1.86667 1.89409 Alpha virt. eigenvalues -- 1.96339 2.01953 2.05471 2.05783 2.06442 Alpha virt. eigenvalues -- 2.07110 2.13723 2.17965 2.25905 2.25978 Alpha virt. eigenvalues -- 2.30138 2.31339 2.35462 2.50909 2.51902 Alpha virt. eigenvalues -- 2.56678 2.58147 2.76023 2.81153 2.85088 Alpha virt. eigenvalues -- 2.89333 4.11769 4.27095 4.29071 4.38724 Alpha virt. eigenvalues -- 4.42740 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092658 0.566554 -0.042815 -0.021209 -0.023353 0.107740 2 C 0.566554 4.723895 0.566544 -0.023353 -0.041618 -0.023347 3 C -0.042815 0.566544 5.092682 0.107741 -0.023347 -0.021209 4 C -0.021209 -0.023353 0.107741 5.092658 0.566555 -0.042815 5 C -0.023353 -0.041618 -0.023347 0.566555 4.723894 0.566544 6 C 0.107740 -0.023347 -0.021209 -0.042815 0.566544 5.092681 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007196 8 H -0.054240 0.377120 -0.054240 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054240 0.377120 -0.054240 10 H -0.013133 -0.001342 0.001184 -0.008935 -0.035401 0.370471 11 H -0.007194 0.000375 0.000207 0.005212 -0.025869 0.364836 12 H 0.370471 -0.035405 -0.008934 0.001184 -0.001343 -0.013133 13 H 0.005212 -0.025869 0.364836 -0.007194 0.000375 0.000207 14 H -0.008935 -0.035401 0.370471 -0.013134 -0.001342 0.001184 15 H 0.001184 -0.001343 -0.013134 0.370472 -0.035405 -0.008934 16 H 0.000207 0.000375 -0.007196 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054240 0.000339 -0.013133 -0.007194 0.370471 2 C -0.025868 0.377120 -0.001130 -0.001342 0.000375 -0.035405 3 C 0.005212 -0.054240 0.000339 0.001184 0.000207 -0.008934 4 C 0.000207 0.000339 -0.054240 -0.008935 0.005212 0.001184 5 C 0.000375 -0.001130 0.377120 -0.035401 -0.025869 -0.001343 6 C -0.007196 0.000339 -0.054240 0.370471 0.364836 -0.013133 7 H 0.567531 -0.007039 0.000054 0.000863 -0.001476 -0.041535 8 H -0.007039 0.617648 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617648 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575638 -0.041536 -0.003871 11 H -0.001476 0.000054 -0.007040 -0.041536 0.567535 0.000863 12 H -0.041535 0.005751 -0.000052 -0.003871 0.000863 0.575646 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000052 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008935 0.001184 0.000207 2 C -0.025869 -0.035401 -0.001343 0.000375 3 C 0.364836 0.370471 -0.013134 -0.007196 4 C -0.007194 -0.013134 0.370472 0.364837 5 C 0.000375 -0.001342 -0.035405 -0.025868 6 C 0.000207 0.001184 -0.008934 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567534 -0.041536 0.000863 -0.001476 14 H -0.041536 0.575638 -0.003871 0.000863 15 H 0.000863 -0.003871 0.575646 -0.041535 16 H -0.001476 0.000863 -0.041535 0.567531 Mulliken charges: 1 1 C -0.338326 2 C -0.020186 3 C -0.338340 4 C -0.338325 5 C -0.020186 6 C -0.338340 7 H 0.144306 8 H 0.117051 9 H 0.117051 10 H 0.145599 11 H 0.144303 12 H 0.145593 13 H 0.144303 14 H 0.145599 15 H 0.145593 16 H 0.144306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096865 3 C -0.048438 4 C -0.048427 5 C 0.096865 6 C -0.048439 APT charges: 1 1 C 0.081509 2 C -0.122236 3 C 0.081506 4 C 0.081509 5 C -0.122235 6 C 0.081506 7 H -0.008555 8 H 0.004166 9 H 0.004165 10 H -0.013909 11 H -0.008567 12 H -0.013914 13 H -0.008567 14 H -0.013909 15 H -0.013914 16 H -0.008556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059040 2 C -0.118070 3 C 0.059031 4 C 0.059040 5 C -0.118070 6 C 0.059030 Electronic spatial extent (au): = 605.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4865 YY= -35.5682 ZZ= -35.6119 XY= -0.0093 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5977 YY= 2.3206 ZZ= 2.2770 XY= -0.0093 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0005 ZZZ= -1.2558 XYY= 0.0001 XXY= -0.0002 XXZ= 2.5125 XZZ= 0.0003 YZZ= -0.0001 YYZ= 1.5318 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.9997 YYYY= -319.1144 ZZZZ= -94.8281 XXXY= -0.1001 XXXZ= -0.0037 YYYX= -0.0475 YYYZ= -0.0016 ZZZX= -0.0026 ZZZY= -0.0017 XXYY= -119.4594 XXZZ= -78.9938 YYZZ= -70.2624 XXYZ= -0.0006 YYXZ= -0.0009 ZZXY= -0.0119 N-N= 2.251615332864D+02 E-N=-9.924709009741D+02 KE= 2.321699431051D+02 Exact polarizability: 72.782 -0.012 80.953 0.000 0.000 55.243 Approx polarizability: 124.846 -0.024 140.114 0.001 0.001 81.665 Full mass-weighted force constant matrix: Low frequencies --- -530.6462 -9.4050 -0.0006 -0.0006 0.0004 14.7531 Low frequencies --- 17.1062 135.4507 261.8808 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5814319 1.2067136 0.5197900 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.6462 135.3956 261.8808 Red. masses -- 9.1587 2.2433 6.7729 Frc consts -- 1.5195 0.0242 0.2737 IR Inten -- 0.3345 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 2 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 3 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 4 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 5 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 7 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 9 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 10 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 11 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.15 -0.04 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 13 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.15 -0.03 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 15 1 -0.15 -0.04 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 16 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 339.4150 384.9537 401.4980 Red. masses -- 4.4920 2.0934 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3200 1.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.02 0.09 -0.03 4 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.02 0.09 0.03 7 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.27 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 0.21 -0.16 0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 11 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 12 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 13 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.27 14 1 -0.21 0.16 0.05 -0.25 -0.06 0.09 -0.09 0.37 -0.05 15 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 7 8 9 A A A Frequencies -- 404.0154 437.1537 747.5879 Red. masses -- 2.0924 1.8404 1.4068 Frc consts -- 0.2012 0.2072 0.4632 IR Inten -- 0.1494 0.0660 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 2 6 0.16 0.00 -0.12 -0.12 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 4 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 5 6 -0.16 0.00 -0.12 0.12 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 7 1 0.07 -0.02 0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 8 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 10 1 0.17 0.20 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 11 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 12 1 -0.17 0.19 0.06 0.11 0.32 0.04 0.22 0.08 -0.01 13 1 0.07 0.02 0.12 -0.01 0.03 0.25 -0.38 0.02 0.13 14 1 -0.17 -0.20 0.06 0.11 -0.32 0.04 0.22 -0.08 -0.01 15 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 16 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 10 11 12 A A A Frequencies -- 769.4929 783.2957 831.8382 Red. masses -- 1.4517 1.1066 1.0966 Frc consts -- 0.5065 0.4000 0.4471 IR Inten -- 39.8189 1.7074 23.3209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 4 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 7 1 -0.39 0.01 0.06 0.28 0.07 -0.19 -0.38 0.06 0.02 8 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.14 -0.03 0.02 0.30 -0.19 0.03 0.30 -0.05 0.02 11 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 0.38 0.06 0.02 12 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 -0.30 -0.05 0.02 13 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 0.38 0.06 -0.02 14 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 0.30 -0.05 -0.02 15 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 -0.30 -0.05 -0.02 16 1 -0.39 0.01 -0.06 0.28 0.07 0.19 -0.38 0.06 -0.02 13 14 15 A A A Frequencies -- 865.0405 960.6934 982.0054 Red. masses -- 1.1892 1.0634 1.2361 Frc consts -- 0.5243 0.5782 0.7023 IR Inten -- 0.0000 0.0000 2.4295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 0.01 0.01 0.03 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 4 6 0.00 0.03 -0.06 -0.01 -0.01 0.03 0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 0.06 0.01 -0.01 -0.03 0.04 0.02 0.01 7 1 -0.30 -0.08 0.17 -0.20 0.17 -0.16 0.35 -0.02 -0.07 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.28 0.00 0.06 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.28 0.00 0.06 10 1 0.29 -0.16 0.04 0.22 0.28 -0.01 -0.28 -0.03 0.00 11 1 -0.30 0.08 -0.17 -0.20 -0.17 0.16 -0.35 -0.02 -0.07 12 1 0.29 0.16 -0.04 0.22 -0.28 0.01 0.28 -0.02 0.00 13 1 0.30 -0.08 -0.17 0.20 0.17 0.16 0.35 0.02 -0.07 14 1 -0.29 0.16 0.04 -0.22 -0.28 -0.01 0.28 0.03 0.00 15 1 -0.29 -0.16 -0.05 -0.22 0.28 0.01 -0.28 0.02 0.00 16 1 0.30 0.08 0.17 0.20 -0.17 -0.16 -0.35 0.02 -0.07 16 17 18 A A A Frequencies -- 989.4798 1013.1511 1020.3441 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0935 0.2447 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 3 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 4 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 6 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 7 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 8 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 10 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 11 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 12 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 13 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 14 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 15 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 16 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4410 1040.7621 1080.0793 Red. masses -- 1.4360 1.4137 1.3458 Frc consts -- 0.9106 0.9022 0.9250 IR Inten -- 0.1720 42.6210 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 4 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 7 1 0.12 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 11 1 -0.11 -0.25 0.21 -0.14 0.18 -0.20 0.13 0.16 -0.10 12 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 13 1 0.11 0.25 0.21 -0.14 0.18 0.20 -0.13 -0.16 -0.10 14 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 15 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 16 1 -0.12 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3913 1284.8789 1286.6923 Red. masses -- 1.3308 1.3790 2.1732 Frc consts -- 0.9169 1.3413 2.1198 IR Inten -- 7.2471 0.8673 0.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.03 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 7 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 -0.09 -0.02 -0.17 -0.21 0.04 0.04 0.43 -0.07 11 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 12 1 -0.37 0.09 0.02 0.18 -0.21 0.05 0.04 -0.43 0.07 13 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 14 1 -0.37 -0.09 0.02 -0.17 -0.21 -0.04 0.04 0.43 0.07 15 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.04 -0.43 -0.07 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9743 1305.2553 1447.7094 Red. masses -- 2.0190 1.2586 1.3209 Frc consts -- 1.9918 1.2633 1.6312 IR Inten -- 0.5658 0.0000 3.9941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 4 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 11 1 -0.09 -0.04 0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 12 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 13 1 0.09 0.04 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 14 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 15 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 16 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1226 1542.4809 1556.7235 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4922 1.8795 1.8452 IR Inten -- 0.0000 0.3415 5.4714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.07 0.04 0.01 -0.06 0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 -0.04 -0.02 0.00 -0.03 3 6 0.01 -0.01 -0.02 0.01 0.07 0.04 0.01 0.06 0.04 4 6 0.01 0.01 0.02 0.01 -0.07 -0.04 -0.01 0.06 0.04 5 6 0.00 0.08 0.00 -0.02 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.01 -0.02 0.01 0.07 -0.04 -0.01 -0.06 0.04 7 1 -0.03 0.19 -0.31 -0.03 0.16 -0.34 -0.02 0.16 -0.33 8 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 -0.28 -0.03 0.05 -0.31 -0.07 -0.07 0.31 0.06 11 1 -0.03 -0.20 0.31 -0.03 -0.16 0.34 0.02 0.16 -0.33 12 1 0.05 0.28 0.03 0.05 0.31 0.07 0.07 0.31 0.06 13 1 0.03 0.20 0.31 -0.03 -0.16 -0.34 -0.02 -0.16 -0.33 14 1 -0.05 0.28 -0.03 0.05 -0.31 0.07 0.07 -0.31 0.06 15 1 -0.05 -0.28 0.03 0.05 0.31 -0.07 -0.07 -0.31 0.06 16 1 0.03 -0.19 -0.31 -0.03 0.16 0.34 0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2299 1639.2953 3135.0808 Red. masses -- 1.8794 3.4716 1.0843 Frc consts -- 2.7476 5.4967 6.2792 IR Inten -- 0.2019 0.0000 8.5426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 4 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 7 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 11 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 12 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 14 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 16 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.2879 3147.8386 3151.8139 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2994 6.1782 6.2130 IR Inten -- 33.3504 0.0000 10.7536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 7 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 11 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 13 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.25 -0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 16 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.25 0.15 37 38 39 A A A Frequencies -- 3157.3296 3162.9588 3226.1619 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2458 6.8470 IR Inten -- 31.5740 5.2487 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.07 -0.29 -0.17 0.06 0.28 0.17 -0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.01 0.02 -0.36 0.00 -0.03 0.31 11 1 0.07 -0.29 -0.17 -0.07 0.28 0.17 -0.08 0.33 0.19 12 1 0.00 -0.02 0.37 -0.01 0.02 -0.36 0.00 0.03 -0.31 13 1 0.07 -0.29 0.17 0.07 -0.28 0.17 0.08 -0.33 0.19 14 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.01 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2569 3237.4919 3241.2673 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8458 6.8845 6.8974 IR Inten -- 1.2092 14.5869 48.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 8 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.08 0.33 0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.08 0.33 -0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.25675 505.76779 791.26223 X 1.00000 -0.00126 -0.00002 Y 0.00126 1.00000 -0.00001 Z 0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17125 0.10946 Rotational constants (GHZ): 4.44237 3.56832 2.28084 1 imaginary frequencies ignored. Zero-point vibrational energy 369555.0 (Joules/Mol) 88.32575 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.80 376.79 488.34 553.86 577.67 (Kelvin) 581.29 628.97 1075.61 1107.13 1126.99 1196.83 1244.60 1382.22 1412.88 1423.64 1457.70 1468.05 1492.64 1497.42 1553.99 1555.88 1848.65 1851.26 1861.74 1877.97 2082.93 2100.79 2219.28 2239.78 2266.40 2358.58 4510.68 4515.29 4529.03 4534.75 4542.69 4550.79 4641.72 4643.30 4658.02 4663.45 Zero-point correction= 0.140756 (Hartree/Particle) Thermal correction to Energy= 0.147090 Thermal correction to Enthalpy= 0.148034 Thermal correction to Gibbs Free Energy= 0.111346 Sum of electronic and zero-point Energies= -234.402337 Sum of electronic and thermal Energies= -234.396003 Sum of electronic and thermal Enthalpies= -234.395059 Sum of electronic and thermal Free Energies= -234.431747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.516 77.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.523 18.554 11.498 Vibration 1 0.613 1.918 2.868 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.608569D-51 -51.215690 -117.928484 Total V=0 0.336869D+14 13.527461 31.148129 Vib (Bot) 0.144255D-63 -63.840870 -146.999035 Vib (Bot) 1 0.150363D+01 0.177140 0.407879 Vib (Bot) 2 0.740992D+00 -0.130187 -0.299766 Vib (Bot) 3 0.547276D+00 -0.261794 -0.602802 Vib (Bot) 4 0.468048D+00 -0.329709 -0.759184 Vib (Bot) 5 0.443441D+00 -0.353164 -0.813190 Vib (Bot) 6 0.439862D+00 -0.356684 -0.821294 Vib (Bot) 7 0.396341D+00 -0.401931 -0.925479 Vib (V=0) 0.798511D+01 0.902281 2.077578 Vib (V=0) 1 0.208458D+01 0.319018 0.734567 Vib (V=0) 2 0.139391D+01 0.144234 0.332110 Vib (V=0) 3 0.124129D+01 0.093873 0.216151 Vib (V=0) 4 0.118489D+01 0.073677 0.169647 Vib (V=0) 5 0.116831D+01 0.067559 0.155559 Vib (V=0) 6 0.116594D+01 0.066677 0.153529 Vib (V=0) 7 0.113803D+01 0.056155 0.129302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144339D+06 5.159383 11.879917 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011862 0.000006463 -0.000004806 2 6 0.000027574 -0.000001035 0.000009976 3 6 0.000012254 -0.000006730 -0.000005465 4 6 -0.000011831 -0.000007240 -0.000005110 5 6 -0.000027786 0.000001148 0.000010538 6 6 -0.000012023 0.000007405 -0.000005570 7 1 0.000006383 -0.000000524 -0.000000287 8 1 -0.000000786 -0.000000268 0.000001557 9 1 0.000000745 0.000000256 0.000001491 10 1 -0.000008516 0.000000108 -0.000000165 11 1 -0.000005544 0.000000044 -0.000000663 12 1 0.000008148 0.000000956 -0.000000261 13 1 0.000005437 -0.000000023 -0.000000536 14 1 0.000008718 -0.000000230 -0.000000123 15 1 -0.000008500 -0.000000778 -0.000000271 16 1 -0.000006136 0.000000446 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027786 RMS 0.000007985 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d)|C6H10|KR411|25-O ct-2013|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) nosymm geom= connectivity||Title Card Required||0,1|C,1.101355493,1.2215791995,-0.1 76667259|C,1.4283068934,0.0019497069,0.4121418348|C,1.1046861869,-1.21 86475222,-0.1765120607|C,-1.1013574216,-1.2215660042,-0.1767428974|C,- 1.4283304139,-0.0019537312,0.4120879955|C,-1.104689448,1.2186613905,-0 .176515916|H,1.325265795,2.1488482752,0.3444499896|H,1.614790729,0.002 2713595,1.4872106557|H,-1.6148529263,-0.002307325,1.4871502643|H,-1.11 45700151,1.2988830053,-1.2603504783|H,-1.3310704812,2.1452114779,0.344 8143028|H,1.1108971384,1.3015838159,-1.2605205947|H,1.3310515812,-2.14 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00000026,-0.00000149,0.00000852,-0.00000011,0.00000017,0.00000554,-0.0 0000004,0.00000066,-0.00000815,-0.00000096,0.00000026,-0.00000544,0.00 000002,0.00000054,-0.00000872,0.00000023,0.00000012,0.00000850,0.00000 078,0.00000027,0.00000614,-0.00000045,0.00000030|||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 9 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 14:36:05 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\BOAT_TS_GUESS_QTS2_OPT__REOPT_BLYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.101355493,1.2215791995,-0.176667259 C,0,1.4283068934,0.0019497069,0.4121418348 C,0,1.1046861869,-1.2186475222,-0.1765120607 C,0,-1.1013574216,-1.2215660042,-0.1767428974 C,0,-1.4283304139,-0.0019537312,0.4120879955 C,0,-1.104689448,1.2186613905,-0.176515916 H,0,1.325265795,2.1488482752,0.3444499896 H,0,1.614790729,0.0022713595,1.4872106557 H,0,-1.6148529263,-0.002307325,1.4871502643 H,0,-1.1145700151,1.2988830053,-1.2603504783 H,0,-1.3310704812,2.1452114779,0.3448143028 H,0,1.1108971384,1.3015838159,-1.2605205947 H,0,1.3310515812,-2.1452152512,0.3447934762 H,0,1.1146024614,-1.2988311358,-1.2603491293 H,0,-1.110854342,-1.3015427518,-1.2605986255 H,0,-1.3252912301,-2.1488485093,0.3443404419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.206 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.206 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2255 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2255 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5023 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7239 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9364 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9518 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5125 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2663 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1454 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5022 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7222 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9375 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9568 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5112 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4233 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5023 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5122 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.952 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9366 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7238 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4244 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2665 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1455 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1453 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5022 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5114 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9566 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9377 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.722 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4232 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4886 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4875 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4888 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1839 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2627 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6625 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2158 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0529 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5005 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0118 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9969 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8809 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9045 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1104 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0118 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9723 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0128 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.135 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7745 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0063 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.38 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1726 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6565 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.063 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2742 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2098 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.4903 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0116 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9726 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.9043 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8813 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1345 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0114 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9965 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.0123 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1108 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7616 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.006 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.397 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1839 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2628 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0527 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5007 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6627 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2161 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.006 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7742 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3804 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1725 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0633 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6561 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2742 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.49 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2095 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0063 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7614 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3972 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.0127 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.0122 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101355 1.221579 -0.176667 2 6 0 1.428307 0.001950 0.412142 3 6 0 1.104686 -1.218648 -0.176512 4 6 0 -1.101357 -1.221566 -0.176743 5 6 0 -1.428330 -0.001954 0.412088 6 6 0 -1.104689 1.218661 -0.176516 7 1 0 1.325266 2.148848 0.344450 8 1 0 1.614791 0.002271 1.487211 9 1 0 -1.614853 -0.002307 1.487150 10 1 0 -1.114570 1.298883 -1.260350 11 1 0 -1.331070 2.145211 0.344814 12 1 0 1.110897 1.301584 -1.260521 13 1 0 1.331052 -2.145215 0.344793 14 1 0 1.114602 -1.298831 -1.260349 15 1 0 -1.110854 -1.301543 -1.260599 16 1 0 -1.325291 -2.148849 0.344340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440229 1.393234 0.000000 4 C 3.289514 2.871059 2.206046 0.000000 5 C 2.871058 2.856640 2.871057 1.393229 0.000000 6 C 2.206047 2.871058 3.289653 2.440230 1.393233 7 H 1.086981 2.150436 3.414687 4.185670 3.494684 8 H 2.125751 1.091123 2.125752 3.412328 3.227459 9 H 3.412327 3.227458 3.412206 2.125749 1.091123 10 H 2.467928 3.308397 3.526721 2.743546 2.141885 11 H 2.653627 3.494605 4.185718 3.414671 2.150419 12 H 1.086844 2.141868 2.743479 3.526320 3.308248 13 H 3.414672 2.150421 1.086981 2.653628 3.494608 14 H 2.743540 2.141884 1.086844 2.467924 3.308390 15 H 3.526319 3.308246 2.467941 1.086844 2.141869 16 H 4.185672 3.494686 2.653554 1.086981 2.150433 6 7 8 9 10 6 C 0.000000 7 H 2.653552 0.000000 8 H 3.412208 2.448983 0.000000 9 H 2.125751 3.818053 3.229647 0.000000 10 H 1.086844 3.041484 4.084079 3.080932 0.000000 11 H 1.086981 2.656339 3.817769 2.448939 1.827484 12 H 2.467948 1.827496 3.080933 4.084059 2.225469 13 H 4.185721 4.294067 2.448943 3.817772 4.518779 14 H 3.526715 3.808707 3.080932 4.084073 3.423058 15 H 2.743484 4.518414 4.084058 3.080933 2.600428 16 H 3.414686 5.049322 3.818056 2.448979 3.808712 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049223 3.808664 0.000000 14 H 4.518771 2.600418 1.827484 0.000000 15 H 3.808669 3.422345 3.041705 2.225458 0.000000 16 H 4.294064 4.518415 2.656345 3.041486 1.827495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4423661 3.5683198 2.2808383 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1615332864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\BOAT_TS_GUESS_QTS2_OPT__REOPT_BLYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093021 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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. ********************************************************************** Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79551 -0.75756 -0.68442 -0.63886 Alpha occ. eigenvalues -- -0.56262 -0.52544 -0.47616 -0.44912 -0.43521 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36758 -0.35433 -0.34038 Alpha occ. eigenvalues -- -0.33397 -0.22872 -0.21271 Alpha virt. eigenvalues -- 0.00173 0.00851 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14033 0.17727 0.18741 0.19109 Alpha virt. eigenvalues -- 0.19581 0.23228 0.23470 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36271 0.40854 0.48514 0.49958 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60940 0.62012 Alpha virt. eigenvalues -- 0.64532 0.64802 0.67157 0.70493 0.72821 Alpha virt. eigenvalues -- 0.78199 0.79565 0.83968 0.85408 0.87104 Alpha virt. eigenvalues -- 0.87698 0.88168 0.89970 0.91140 0.92631 Alpha virt. eigenvalues -- 0.94170 0.95475 0.98042 1.01380 1.09329 Alpha virt. eigenvalues -- 1.13667 1.21500 1.21878 1.27792 1.42533 Alpha virt. eigenvalues -- 1.52994 1.53127 1.53263 1.60710 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78183 1.81262 1.86667 1.89409 Alpha virt. eigenvalues -- 1.96339 2.01953 2.05471 2.05783 2.06442 Alpha virt. eigenvalues -- 2.07110 2.13723 2.17965 2.25905 2.25978 Alpha virt. eigenvalues -- 2.30138 2.31339 2.35462 2.50909 2.51902 Alpha virt. eigenvalues -- 2.56678 2.58147 2.76023 2.81153 2.85088 Alpha virt. eigenvalues -- 2.89333 4.11769 4.27095 4.29071 4.38724 Alpha virt. eigenvalues -- 4.42740 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092658 0.566554 -0.042815 -0.021209 -0.023353 0.107740 2 C 0.566554 4.723895 0.566544 -0.023353 -0.041618 -0.023347 3 C -0.042815 0.566544 5.092681 0.107741 -0.023347 -0.021209 4 C -0.021209 -0.023353 0.107741 5.092658 0.566555 -0.042815 5 C -0.023353 -0.041618 -0.023347 0.566555 4.723894 0.566544 6 C 0.107740 -0.023347 -0.021209 -0.042815 0.566544 5.092681 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007196 8 H -0.054240 0.377120 -0.054240 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054240 0.377120 -0.054240 10 H -0.013133 -0.001342 0.001184 -0.008935 -0.035401 0.370471 11 H -0.007194 0.000375 0.000207 0.005212 -0.025869 0.364836 12 H 0.370471 -0.035405 -0.008934 0.001184 -0.001343 -0.013133 13 H 0.005212 -0.025869 0.364836 -0.007194 0.000375 0.000207 14 H -0.008935 -0.035401 0.370471 -0.013134 -0.001342 0.001184 15 H 0.001184 -0.001343 -0.013134 0.370472 -0.035405 -0.008934 16 H 0.000207 0.000375 -0.007196 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054240 0.000339 -0.013133 -0.007194 0.370471 2 C -0.025868 0.377120 -0.001130 -0.001342 0.000375 -0.035405 3 C 0.005212 -0.054240 0.000339 0.001184 0.000207 -0.008934 4 C 0.000207 0.000339 -0.054240 -0.008935 0.005212 0.001184 5 C 0.000375 -0.001130 0.377120 -0.035401 -0.025869 -0.001343 6 C -0.007196 0.000339 -0.054240 0.370471 0.364836 -0.013133 7 H 0.567531 -0.007039 0.000054 0.000863 -0.001476 -0.041535 8 H -0.007039 0.617648 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617648 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575638 -0.041536 -0.003871 11 H -0.001476 0.000054 -0.007040 -0.041536 0.567535 0.000863 12 H -0.041535 0.005751 -0.000052 -0.003871 0.000863 0.575646 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000052 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008935 0.001184 0.000207 2 C -0.025869 -0.035401 -0.001343 0.000375 3 C 0.364836 0.370471 -0.013134 -0.007196 4 C -0.007194 -0.013134 0.370472 0.364837 5 C 0.000375 -0.001342 -0.035405 -0.025868 6 C 0.000207 0.001184 -0.008934 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567534 -0.041536 0.000863 -0.001476 14 H -0.041536 0.575638 -0.003871 0.000863 15 H 0.000863 -0.003871 0.575646 -0.041535 16 H -0.001476 0.000863 -0.041535 0.567531 Mulliken charges: 1 1 C -0.338325 2 C -0.020186 3 C -0.338340 4 C -0.338325 5 C -0.020186 6 C -0.338340 7 H 0.144306 8 H 0.117051 9 H 0.117051 10 H 0.145599 11 H 0.144302 12 H 0.145593 13 H 0.144303 14 H 0.145599 15 H 0.145593 16 H 0.144306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096865 3 C -0.048438 4 C -0.048427 5 C 0.096865 6 C -0.048439 APT charges: 1 1 C 0.081509 2 C -0.122235 3 C 0.081506 4 C 0.081509 5 C -0.122235 6 C 0.081506 7 H -0.008555 8 H 0.004165 9 H 0.004165 10 H -0.013909 11 H -0.008567 12 H -0.013914 13 H -0.008567 14 H -0.013909 15 H -0.013914 16 H -0.008556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059040 2 C -0.118070 3 C 0.059031 4 C 0.059040 5 C -0.118070 6 C 0.059030 Electronic spatial extent (au): = 605.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4865 YY= -35.5682 ZZ= -35.6119 XY= -0.0093 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5977 YY= 2.3206 ZZ= 2.2770 XY= -0.0093 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0005 ZZZ= -1.2558 XYY= 0.0001 XXY= -0.0002 XXZ= 2.5125 XZZ= 0.0003 YZZ= -0.0001 YYZ= 1.5318 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.9997 YYYY= -319.1144 ZZZZ= -94.8281 XXXY= -0.1001 XXXZ= -0.0037 YYYX= -0.0475 YYYZ= -0.0016 ZZZX= -0.0026 ZZZY= -0.0017 XXYY= -119.4594 XXZZ= -78.9938 YYZZ= -70.2624 XXYZ= -0.0006 YYXZ= -0.0009 ZZXY= -0.0119 N-N= 2.251615332864D+02 E-N=-9.924708990565D+02 KE= 2.321699425305D+02 Exact polarizability: 72.782 -0.012 80.953 0.000 0.000 55.243 Approx polarizability: 124.846 -0.024 140.114 0.001 0.001 81.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.6464 -9.4062 -0.0004 0.0004 0.0007 14.7526 Low frequencies --- 17.1058 135.4506 261.8809 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5814331 1.2067141 0.5197904 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.6464 135.3955 261.8808 Red. masses -- 9.1587 2.2433 6.7729 Frc consts -- 1.5195 0.0242 0.2737 IR Inten -- 0.3345 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 2 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 3 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 4 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 5 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 7 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 9 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 10 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 11 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.15 -0.04 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 13 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.15 -0.03 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 15 1 -0.15 -0.04 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 16 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 339.4150 384.9536 401.4980 Red. masses -- 4.4920 2.0934 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3200 1.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.02 0.09 -0.03 4 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.02 0.09 0.03 7 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.27 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 0.21 -0.16 0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 11 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 12 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 13 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.27 14 1 -0.21 0.16 0.05 -0.25 -0.06 0.09 -0.09 0.37 -0.05 15 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 7 8 9 A A A Frequencies -- 404.0153 437.1537 747.5879 Red. masses -- 2.0924 1.8404 1.4068 Frc consts -- 0.2012 0.2072 0.4632 IR Inten -- 0.1494 0.0660 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 2 6 0.16 0.00 -0.12 -0.12 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 4 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 5 6 -0.16 0.00 -0.12 0.12 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 7 1 0.07 -0.02 0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 8 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 10 1 0.17 0.20 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 11 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 12 1 -0.17 0.19 0.06 0.11 0.32 0.04 0.22 0.08 -0.01 13 1 0.07 0.02 0.12 -0.01 0.03 0.25 -0.38 0.02 0.13 14 1 -0.17 -0.20 0.06 0.11 -0.32 0.04 0.22 -0.08 -0.01 15 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 16 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 10 11 12 A A A Frequencies -- 769.4929 783.2957 831.8382 Red. masses -- 1.4517 1.1066 1.0966 Frc consts -- 0.5065 0.4000 0.4471 IR Inten -- 39.8189 1.7074 23.3209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 4 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 7 1 -0.39 0.01 0.06 0.28 0.07 -0.19 -0.38 0.06 0.02 8 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.14 -0.03 0.02 0.30 -0.19 0.03 0.30 -0.05 0.02 11 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 0.38 0.06 0.02 12 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 -0.30 -0.05 0.02 13 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 0.38 0.06 -0.02 14 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 0.30 -0.05 -0.02 15 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 -0.30 -0.05 -0.02 16 1 -0.39 0.01 -0.06 0.28 0.07 0.19 -0.38 0.06 -0.02 13 14 15 A A A Frequencies -- 865.0405 960.6935 982.0053 Red. masses -- 1.1892 1.0634 1.2361 Frc consts -- 0.5243 0.5782 0.7023 IR Inten -- 0.0000 0.0000 2.4295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 0.01 0.01 0.03 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 4 6 0.00 0.03 -0.06 -0.01 -0.01 0.03 0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 0.06 0.01 -0.01 -0.03 0.04 0.02 0.01 7 1 -0.30 -0.08 0.17 -0.20 0.17 -0.16 0.35 -0.02 -0.07 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.28 0.00 0.06 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.28 0.00 0.06 10 1 0.29 -0.16 0.04 0.22 0.28 -0.01 -0.28 -0.03 0.00 11 1 -0.30 0.08 -0.17 -0.20 -0.17 0.16 -0.35 -0.02 -0.07 12 1 0.29 0.16 -0.04 0.22 -0.28 0.01 0.28 -0.02 0.00 13 1 0.30 -0.08 -0.17 0.20 0.17 0.16 0.35 0.02 -0.07 14 1 -0.29 0.16 0.04 -0.22 -0.28 -0.01 0.28 0.03 0.00 15 1 -0.29 -0.16 -0.05 -0.22 0.28 0.01 -0.28 0.02 0.00 16 1 0.30 0.08 0.17 0.20 -0.17 -0.16 -0.35 0.02 -0.07 16 17 18 A A A Frequencies -- 989.4798 1013.1511 1020.3441 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0935 0.2447 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 3 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 4 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 6 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 7 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 8 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 10 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 11 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 12 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 13 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 14 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 15 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 16 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4410 1040.7621 1080.0793 Red. masses -- 1.4360 1.4137 1.3458 Frc consts -- 0.9106 0.9022 0.9250 IR Inten -- 0.1720 42.6210 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 4 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 7 1 0.12 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 11 1 -0.11 -0.25 0.21 -0.14 0.18 -0.20 0.13 0.16 -0.10 12 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 13 1 0.11 0.25 0.21 -0.14 0.18 0.20 -0.13 -0.16 -0.10 14 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 15 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 16 1 -0.12 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3913 1284.8789 1286.6923 Red. masses -- 1.3308 1.3790 2.1732 Frc consts -- 0.9169 1.3413 2.1198 IR Inten -- 7.2471 0.8673 0.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.03 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 7 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 -0.09 -0.02 -0.17 -0.21 0.04 0.04 0.43 -0.07 11 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 12 1 -0.37 0.09 0.02 0.18 -0.21 0.05 0.04 -0.43 0.07 13 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 14 1 -0.37 -0.09 0.02 -0.17 -0.21 -0.04 0.04 0.43 0.07 15 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.04 -0.43 -0.07 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9743 1305.2553 1447.7094 Red. masses -- 2.0190 1.2586 1.3209 Frc consts -- 1.9918 1.2633 1.6312 IR Inten -- 0.5658 0.0000 3.9941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 4 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 11 1 -0.09 -0.04 0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 12 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 13 1 0.09 0.04 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 14 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 15 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 16 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1227 1542.4810 1556.7236 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4922 1.8795 1.8452 IR Inten -- 0.0000 0.3415 5.4714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.07 0.04 0.01 -0.06 0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 -0.04 -0.02 0.00 -0.03 3 6 0.01 -0.01 -0.02 0.01 0.07 0.04 0.01 0.06 0.04 4 6 0.01 0.01 0.02 0.01 -0.07 -0.04 -0.01 0.06 0.04 5 6 0.00 0.08 0.00 -0.02 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.01 -0.02 0.01 0.07 -0.04 -0.01 -0.06 0.04 7 1 -0.03 0.19 -0.31 -0.03 0.16 -0.34 -0.02 0.16 -0.33 8 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 -0.28 -0.03 0.05 -0.31 -0.07 -0.07 0.31 0.06 11 1 -0.03 -0.20 0.31 -0.03 -0.16 0.34 0.02 0.16 -0.33 12 1 0.05 0.28 0.03 0.05 0.31 0.07 0.07 0.31 0.06 13 1 0.03 0.20 0.31 -0.03 -0.16 -0.34 -0.02 -0.16 -0.33 14 1 -0.05 0.28 -0.03 0.05 -0.31 0.07 0.07 -0.31 0.06 15 1 -0.05 -0.28 0.03 0.05 0.31 -0.07 -0.07 -0.31 0.06 16 1 0.03 -0.19 -0.31 -0.03 0.16 0.34 0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2300 1639.2954 3135.0808 Red. masses -- 1.8794 3.4716 1.0843 Frc consts -- 2.7476 5.4967 6.2792 IR Inten -- 0.2019 0.0000 8.5426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 4 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 7 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 11 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 12 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 14 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 16 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.2879 3147.8386 3151.8139 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2994 6.1782 6.2130 IR Inten -- 33.3504 0.0000 10.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 7 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 11 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 13 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.25 -0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 16 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.25 0.15 37 38 39 A A A Frequencies -- 3157.3296 3162.9589 3226.1619 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2458 6.8470 IR Inten -- 31.5741 5.2487 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.07 -0.29 -0.17 0.06 0.28 0.17 -0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.01 0.02 -0.36 0.00 -0.03 0.31 11 1 0.07 -0.29 -0.17 -0.07 0.28 0.17 -0.08 0.33 0.19 12 1 0.00 -0.02 0.37 -0.01 0.02 -0.36 0.00 0.03 -0.31 13 1 0.07 -0.29 0.17 0.07 -0.28 0.17 0.08 -0.33 0.19 14 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.01 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2569 3237.4919 3241.2673 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8458 6.8845 6.8974 IR Inten -- 1.2092 14.5869 48.4691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 8 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.08 0.33 0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.08 0.33 -0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.25675 505.76779 791.26223 X 1.00000 -0.00126 -0.00002 Y 0.00126 1.00000 -0.00001 Z 0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17125 0.10946 Rotational constants (GHZ): 4.44237 3.56832 2.28084 1 imaginary frequencies ignored. Zero-point vibrational energy 369555.0 (Joules/Mol) 88.32576 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.80 376.79 488.34 553.86 577.67 (Kelvin) 581.29 628.97 1075.61 1107.13 1126.99 1196.83 1244.60 1382.22 1412.88 1423.64 1457.70 1468.05 1492.64 1497.42 1553.99 1555.88 1848.65 1851.26 1861.74 1877.97 2082.93 2100.79 2219.28 2239.78 2266.40 2358.58 4510.68 4515.29 4529.03 4534.75 4542.69 4550.79 4641.72 4643.30 4658.02 4663.45 Zero-point correction= 0.140756 (Hartree/Particle) Thermal correction to Energy= 0.147090 Thermal correction to Enthalpy= 0.148034 Thermal correction to Gibbs Free Energy= 0.111346 Sum of electronic and zero-point Energies= -234.402337 Sum of electronic and thermal Energies= -234.396003 Sum of electronic and thermal Enthalpies= -234.395059 Sum of electronic and thermal Free Energies= -234.431747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.516 77.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.523 18.554 11.498 Vibration 1 0.613 1.918 2.868 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.608569D-51 -51.215690 -117.928485 Total V=0 0.336869D+14 13.527461 31.148130 Vib (Bot) 0.144255D-63 -63.840870 -146.999036 Vib (Bot) 1 0.150363D+01 0.177140 0.407880 Vib (Bot) 2 0.740992D+00 -0.130187 -0.299766 Vib (Bot) 3 0.547276D+00 -0.261794 -0.602802 Vib (Bot) 4 0.468048D+00 -0.329709 -0.759184 Vib (Bot) 5 0.443441D+00 -0.353164 -0.813190 Vib (Bot) 6 0.439862D+00 -0.356684 -0.821294 Vib (Bot) 7 0.396341D+00 -0.401931 -0.925479 Vib (V=0) 0.798511D+01 0.902281 2.077579 Vib (V=0) 1 0.208458D+01 0.319018 0.734567 Vib (V=0) 2 0.139391D+01 0.144234 0.332110 Vib (V=0) 3 0.124129D+01 0.093873 0.216151 Vib (V=0) 4 0.118489D+01 0.073677 0.169647 Vib (V=0) 5 0.116831D+01 0.067559 0.155559 Vib (V=0) 6 0.116594D+01 0.066677 0.153529 Vib (V=0) 7 0.113803D+01 0.056155 0.129302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144339D+06 5.159383 11.879917 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011880 0.000006423 -0.000004796 2 6 0.000027548 -0.000001025 0.000009946 3 6 0.000012272 -0.000006691 -0.000005457 4 6 -0.000011821 -0.000007241 -0.000005115 5 6 -0.000027798 0.000001157 0.000010530 6 6 -0.000012013 0.000007404 -0.000005573 7 1 0.000006381 -0.000000526 -0.000000290 8 1 -0.000000786 -0.000000270 0.000001556 9 1 0.000000744 0.000000255 0.000001498 10 1 -0.000008518 0.000000108 -0.000000161 11 1 -0.000005547 0.000000046 -0.000000661 12 1 0.000008147 0.000000958 -0.000000252 13 1 0.000005436 -0.000000027 -0.000000536 14 1 0.000008716 -0.000000234 -0.000000118 15 1 -0.000008502 -0.000000778 -0.000000270 16 1 -0.000006140 0.000000440 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027798 RMS 0.000007982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029337 RMS 0.000005569 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03042 0.00182 0.00541 0.00707 0.00941 Eigenvalues --- 0.01008 0.01247 0.01525 0.02173 0.02424 Eigenvalues --- 0.02453 0.02541 0.02635 0.02654 0.02872 Eigenvalues --- 0.04082 0.04515 0.05137 0.05196 0.05267 Eigenvalues --- 0.05759 0.05827 0.06288 0.06350 0.09648 Eigenvalues --- 0.12037 0.12238 0.16242 0.30646 0.31628 Eigenvalues --- 0.34589 0.34926 0.35774 0.35991 0.35996 Eigenvalues --- 0.36081 0.36112 0.36371 0.37294 0.39964 Eigenvalues --- 0.42968 0.51423 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D34 D44 1 0.51632 -0.51632 -0.15725 0.15725 -0.15725 D16 D50 D24 D6 D40 1 0.15725 0.11626 -0.11626 -0.11623 0.11623 Angle between quadratic step and forces= 56.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022522 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00001 0.00000 -0.00001 -0.00001 2.63281 R2 4.16882 0.00003 0.00000 0.00140 0.00140 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63283 0.00001 0.00000 -0.00001 -0.00001 2.63282 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16882 0.00003 0.00000 0.00140 0.00140 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63282 0.00001 0.00000 -0.00001 -0.00001 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63283 0.00001 0.00000 -0.00001 -0.00001 2.63282 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20553 0.00001 0.00000 0.00100 0.00100 4.20653 R18 4.20551 0.00001 0.00000 0.00102 0.00102 4.20653 A1 1.80646 0.00001 0.00000 -0.00013 -0.00013 1.80633 A2 2.08958 0.00000 0.00000 0.00002 0.00002 2.08960 A3 2.07583 0.00000 0.00000 0.00005 0.00005 2.07589 A4 1.77939 0.00000 0.00000 0.00000 0.00000 1.77940 A5 1.57974 0.00000 0.00000 -0.00011 -0.00011 1.57963 A6 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A7 2.13395 -0.00001 0.00000 0.00006 0.00006 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04460 A9 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80645 0.00000 0.00000 -0.00015 -0.00014 1.80631 A11 2.08955 0.00000 0.00000 0.00004 0.00004 2.08958 A12 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A13 1.77948 0.00000 0.00000 -0.00003 -0.00003 1.77945 A14 1.57972 0.00000 0.00000 -0.00008 -0.00008 1.57964 A15 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A16 1.80646 0.00000 0.00000 -0.00013 -0.00013 1.80633 A17 1.57974 0.00000 0.00000 -0.00011 -0.00011 1.57963 A18 1.77940 0.00000 0.00000 0.00000 0.00000 1.77940 A19 2.07583 0.00000 0.00000 0.00005 0.00005 2.07589 A20 2.08957 0.00000 0.00000 0.00003 0.00003 2.08960 A21 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A22 2.13395 -0.00001 0.00000 0.00006 0.00006 2.13401 A23 2.04457 0.00000 0.00000 0.00002 0.00002 2.04460 A24 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A26 1.57972 0.00000 0.00000 -0.00008 -0.00008 1.57964 A27 1.77948 0.00000 0.00000 -0.00002 -0.00002 1.77945 A28 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A29 2.08954 0.00000 0.00000 0.00004 0.00004 2.08958 A30 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A31 1.56187 0.00000 0.00000 0.00008 0.00008 1.56195 A32 1.56185 0.00000 0.00000 0.00011 0.00011 1.56196 A33 1.56187 0.00000 0.00000 0.00008 0.00008 1.56195 A34 1.56186 0.00000 0.00000 0.00011 0.00011 1.56196 D1 1.12022 -0.00001 0.00000 0.00022 0.00022 1.12044 D2 -1.64520 0.00000 0.00000 -0.00009 -0.00009 -1.64529 D3 3.08334 0.00000 0.00000 0.00014 0.00014 3.08348 D4 0.31793 0.00000 0.00000 -0.00017 -0.00017 0.31776 D5 -0.59433 0.00000 0.00000 0.00041 0.00041 -0.59392 D6 2.92343 0.00000 0.00000 0.00010 0.00010 2.92354 D7 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D8 -2.09434 0.00000 0.00000 0.00009 0.00009 -2.09425 D9 2.17958 0.00000 0.00000 0.00005 0.00005 2.17963 D10 -2.18000 0.00000 0.00000 0.00011 0.00011 -2.17989 D11 2.00906 0.00000 0.00000 0.00011 0.00011 2.00917 D12 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D13 2.09391 0.00000 0.00000 0.00009 0.00009 2.09400 D14 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00013 D15 -2.00949 0.00000 0.00000 0.00006 0.00006 -2.00943 D16 1.84611 0.00000 0.00000 -0.00025 -0.00025 1.84586 D17 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D18 -1.80432 0.00000 0.00000 0.00000 0.00000 -1.80432 D19 -1.12002 0.00001 0.00000 -0.00029 -0.00029 -1.12031 D20 -3.08324 0.00000 0.00000 -0.00017 -0.00017 -3.08341 D21 0.59451 0.00000 0.00000 -0.00046 -0.00046 0.59406 D22 1.64539 0.00000 0.00000 0.00002 0.00002 1.64542 D23 -0.31782 0.00000 0.00000 0.00014 0.00014 -0.31768 D24 -2.92326 0.00000 0.00000 -0.00014 -0.00014 -2.92340 D25 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00013 D26 2.09392 0.00000 0.00000 0.00008 0.00008 2.09400 D27 -2.17999 0.00000 0.00000 0.00011 0.00011 -2.17989 D28 2.17959 0.00000 0.00000 0.00005 0.00005 2.17964 D29 -2.00948 0.00000 0.00000 0.00005 0.00005 -2.00943 D30 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00012 D31 -2.09433 0.00000 0.00000 0.00008 0.00008 -2.09425 D32 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D33 2.00906 0.00000 0.00000 0.00011 0.00011 2.00917 D34 -1.84589 0.00000 0.00000 0.00016 0.00016 -1.84572 D35 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D36 1.80462 0.00000 0.00000 -0.00010 -0.00010 1.80452 D37 1.12022 -0.00001 0.00000 0.00022 0.00022 1.12044 D38 -1.64520 0.00000 0.00000 -0.00009 -0.00009 -1.64529 D39 -0.59433 0.00000 0.00000 0.00041 0.00041 -0.59392 D40 2.92344 0.00000 0.00000 0.00010 0.00010 2.92354 D41 3.08335 0.00000 0.00000 0.00014 0.00014 3.08348 D42 0.31793 0.00000 0.00000 -0.00018 -0.00018 0.31776 D43 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D44 1.84611 0.00000 0.00000 -0.00024 -0.00024 1.84586 D45 -1.80433 0.00000 0.00000 0.00001 0.00001 -1.80432 D46 -1.12002 0.00001 0.00000 -0.00029 -0.00029 -1.12031 D47 0.59452 0.00000 0.00000 -0.00046 -0.00046 0.59406 D48 -3.08323 0.00000 0.00000 -0.00018 -0.00018 -3.08341 D49 1.64540 0.00000 0.00000 0.00002 0.00002 1.64541 D50 -2.92325 0.00000 0.00000 -0.00015 -0.00015 -2.92340 D51 -0.31782 0.00000 0.00000 0.00014 0.00014 -0.31768 D52 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D53 -1.84589 0.00000 0.00000 0.00016 0.00016 -1.84572 D54 1.80462 0.00000 0.00000 -0.00010 -0.00010 1.80452 D55 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00013 D56 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.427159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.206 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.206 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2255 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2255 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5023 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7239 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9364 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9518 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5125 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2663 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5022 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7222 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9375 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9568 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5112 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4233 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5023 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5122 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.952 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9366 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7238 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4244 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2665 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1455 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1453 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5022 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5114 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9566 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9377 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.722 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4232 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4886 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4875 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4888 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4878 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1839 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2627 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6625 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2158 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0529 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9969 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8809 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9045 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1104 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0118 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9723 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0128 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.135 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7745 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0063 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.38 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1726 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6565 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.063 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2742 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2098 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.4903 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0116 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9726 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.9043 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8813 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1345 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0114 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9965 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0123 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1108 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7616 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.006 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.397 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1839 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2628 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0527 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6627 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2161 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.006 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7742 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3804 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1725 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0633 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6561 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2742 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.49 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2095 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0063 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7614 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3972 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0127 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d)|C6H10|KR411|25-O ct-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.101355493,1.2215791995,-0.1766 67259|C,1.4283068934,0.0019497069,0.4121418348|C,1.1046861869,-1.21864 75222,-0.1765120607|C,-1.1013574216,-1.2215660042,-0.1767428974|C,-1.4 283304139,-0.0019537312,0.4120879955|C,-1.104689448,1.2186613905,-0.17 6515916|H,1.325265795,2.1488482752,0.3444499896|H,1.614790729,0.002271 3595,1.4872106557|H,-1.6148529263,-0.002307325,1.4871502643|H,-1.11457 00151,1.2988830053,-1.2603504783|H,-1.3310704812,2.1452114779,0.344814 3028|H,1.1108971384,1.3015838159,-1.2605205947|H,1.3310515812,-2.14521 52512,0.3447934762|H,1.1146024614,-1.2988311358,-1.2603491293|H,-1.110 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 14:38:48 2013.