Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4128. 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 09-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\DA1_TS_OPT_631Gderrr.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44703 1.43718 0.48978 H 0.12657 1.06814 1.45732 H 0.39427 2.51757 0.37933 C 1.32257 0.70357 -0.29006 H 1.8701 1.21342 -1.08147 C 1.32254 -0.70363 -0.29003 H 1.87007 -1.21354 -1.08141 C 0.44695 -1.43717 0.48982 H 0.12649 -1.06804 1.45733 H 0.39415 -2.51756 0.37946 C -1.57646 0.69306 -0.22732 H -1.47387 1.23612 -1.16007 H -2.0755 1.23565 0.57053 C -1.57645 -0.69302 -0.2274 H -2.07552 -1.23572 0.57036 H -1.47382 -1.23596 -1.16021 Add virtual bond connecting atoms C11 and C1 Dist= 4.29D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.58D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.50D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.4247 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3798 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2721 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.4246 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4951 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6531 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0323 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 104.4858 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 102.2453 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 85.2382 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.6644 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.0324 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.916 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.9163 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 122.0315 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.665 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.6518 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0329 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 102.245 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.4949 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 104.4868 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 91.3301 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.787 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.1178 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 116.9877 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.9008 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.1608 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.0559 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 119.9697 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.1178 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.785 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 91.3339 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8958 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 74.6408 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 116.9931 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 119.9701 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.055 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.1606 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 82.5055 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -122.0793 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -160.6222 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.1075 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -6.5543 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -172.8247 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 108.3515 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -57.9189 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 52.7181 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -62.4728 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 175.2841 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -73.0869 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 171.7222 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 49.4791 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,13) -125.7793 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.3696 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0014 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0012 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.367 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.1071 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 172.8274 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 57.9203 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.6228 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 6.5573 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -108.3498 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -49.4903 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -171.733 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 73.0764 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -175.2963 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 62.461 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -52.7296 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.006 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 25.1799 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.5168 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -103.2343 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -25.17 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.0039 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 77.3408 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -128.4103 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 103.242 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 128.4158 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -154.2472 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0017 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.5071 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -77.3332 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0037 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 154.2526 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 0.447029 1.437183 0.489783 2 1 0 0.126565 1.068140 1.457323 3 1 0 0.394265 2.517566 0.379325 4 6 0 1.322568 0.703568 -0.290056 5 1 0 1.870103 1.213421 -1.081470 6 6 0 1.322541 -0.703634 -0.290030 7 1 0 1.870071 -1.213542 -1.081411 8 6 0 0.446945 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394152 -2.517559 0.379456 11 6 0 -1.576460 0.693060 -0.227320 12 1 0 -1.473870 1.236120 -1.160065 13 1 0 -2.075496 1.235654 0.570527 14 6 0 -1.576446 -0.693022 -0.227396 15 1 0 -2.075521 -1.235720 0.570356 16 1 0 -1.473817 -1.235963 -1.160208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.087296 1.826083 0.000000 4 C 1.383079 2.148644 2.144856 0.000000 5 H 2.131677 3.083261 2.452104 1.089073 0.000000 6 C 2.440846 2.760939 3.418459 1.407202 2.145064 7 H 3.394119 3.832891 4.270002 2.145067 2.426963 8 C 2.874351 2.704675 3.956628 2.440836 3.394107 9 H 2.704633 2.136180 3.753715 2.760901 3.832856 10 H 3.956634 3.753750 5.035125 3.418459 4.270006 11 C 2.272106 2.424665 2.753288 2.899726 3.588752 12 H 2.540133 3.072512 2.738933 2.976675 3.344974 13 H 2.531850 2.379819 2.789189 3.545498 4.277539 14 C 3.024330 2.973250 3.815716 3.218489 4.030219 15 H 3.676161 3.308121 4.497054 4.006015 4.928972 16 H 3.682096 3.836871 4.466416 3.512651 4.145779 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131684 0.000000 9 H 2.148631 3.083258 1.083984 0.000000 10 H 2.144864 2.452128 1.087296 1.826080 0.000000 11 C 3.218523 4.030283 3.024291 2.973138 3.815700 12 H 3.512765 4.145958 3.682137 3.836803 4.466513 13 H 4.006002 4.928992 3.676030 3.307892 4.496919 14 C 2.899683 3.588699 2.272063 2.424649 2.753264 15 H 3.545448 4.277443 2.531778 2.379847 2.789057 16 H 2.976609 3.344891 2.540161 3.072569 2.739044 11 12 13 14 15 11 C 0.000000 12 H 1.084183 0.000000 13 H 1.086280 1.832185 0.000000 14 C 1.386082 2.145223 2.146048 0.000000 15 H 2.146052 3.076741 2.471374 1.086280 0.000000 16 H 2.145215 2.472083 3.076744 1.084184 1.832184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447030 1.437183 0.489783 2 1 0 0.126566 1.068140 1.457323 3 1 0 0.394266 2.517566 0.379325 4 6 0 1.322568 0.703567 -0.290056 5 1 0 1.870104 1.213420 -1.081470 6 6 0 1.322541 -0.703635 -0.290030 7 1 0 1.870070 -1.213543 -1.081411 8 6 0 0.446944 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394151 -2.517559 0.379456 11 6 0 -1.576460 0.693061 -0.227320 12 1 0 -1.473869 1.236121 -1.160065 13 1 0 -2.075495 1.235655 0.570527 14 6 0 -1.576446 -0.693021 -0.227396 15 1 0 -2.075522 -1.235719 0.570356 16 1 0 -1.473818 -1.235962 -1.160208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401192 3.4585529 2.2557391 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9852839557 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543896444 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.89D-03 2.64D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.90D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.46D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.99D-11 9.80D-07. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18530 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33510 -0.22111 -0.21891 Alpha virt. eigenvalues -- -0.00859 0.01959 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67245 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89385 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05972 1.07047 Alpha virt. eigenvalues -- 1.11177 1.16084 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61229 Alpha virt. eigenvalues -- 1.73963 1.76503 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97578 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12015 4.22899 4.27925 4.28744 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097554 0.370658 0.362288 0.564497 -0.059618 -0.043029 2 H 0.370658 0.564551 -0.043163 -0.029618 0.005452 -0.013398 3 H 0.362288 -0.043163 0.573302 -0.026895 -0.007309 0.005466 4 C 0.564497 -0.029618 -0.026895 4.789071 0.369503 0.546476 5 H -0.059618 0.005452 -0.007309 0.369503 0.617448 -0.045294 6 C -0.043029 -0.013398 0.005466 0.546476 -0.045294 4.789073 7 H 0.006653 -0.000012 -0.000159 -0.045294 -0.008002 0.369503 8 C -0.030604 0.005837 0.000390 -0.043029 0.006652 0.564497 9 H 0.005838 0.005140 -0.000092 -0.013399 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026895 11 C 0.090663 -0.013437 -0.004594 -0.013625 0.000601 -0.022238 12 H -0.007009 0.000918 -0.000780 -0.002514 0.000400 0.000448 13 H -0.008628 -0.002766 0.000387 0.000308 -0.000044 0.000524 14 C -0.014194 -0.006336 0.000937 -0.022238 -0.000100 -0.013627 15 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000308 16 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002514 7 8 9 10 11 12 1 C 0.006653 -0.030604 0.005838 0.000390 0.090663 -0.007009 2 H -0.000012 0.005837 0.005140 -0.000092 -0.013437 0.000918 3 H -0.000159 0.000390 -0.000092 -0.000007 -0.004594 -0.000780 4 C -0.045294 -0.043029 -0.013399 0.005466 -0.013625 -0.002514 5 H -0.008002 0.006652 -0.000012 -0.000159 0.000601 0.000400 6 C 0.369503 0.564497 -0.029618 -0.026895 -0.022238 0.000448 7 H 0.617447 -0.059618 0.005453 -0.007309 -0.000100 -0.000006 8 C -0.059618 5.097552 0.370659 0.362287 -0.014196 0.000601 9 H 0.005453 0.370659 0.564555 -0.043163 -0.006337 -0.000001 10 H -0.007309 0.362287 -0.043163 0.573303 0.000937 -0.000023 11 C -0.000100 -0.014196 -0.006337 0.000937 5.023118 0.382184 12 H -0.000006 0.000601 -0.000001 -0.000023 0.382184 0.553321 13 H 0.000006 0.000868 0.000434 -0.000025 0.376820 -0.042359 14 C 0.000601 0.090669 -0.013440 -0.004595 0.570220 -0.034305 15 H -0.000044 -0.008631 -0.002767 0.000387 -0.038183 0.004827 16 H 0.000400 -0.007010 0.000918 -0.000779 -0.034306 -0.007934 13 14 15 16 1 C -0.008628 -0.014194 0.000868 0.000601 2 H -0.002766 -0.006336 0.000433 -0.000001 3 H 0.000387 0.000937 -0.000025 -0.000023 4 C 0.000308 -0.022238 0.000524 0.000448 5 H -0.000044 -0.000100 0.000006 -0.000006 6 C 0.000524 -0.013627 0.000308 -0.002514 7 H 0.000006 0.000601 -0.000044 0.000400 8 C 0.000868 0.090669 -0.008631 -0.007010 9 H 0.000434 -0.013440 -0.002767 0.000918 10 H -0.000025 -0.004595 0.000387 -0.000779 11 C 0.376820 0.570220 -0.038183 -0.034306 12 H -0.042359 -0.034305 0.004827 -0.007934 13 H 0.570650 -0.038184 -0.008124 0.004828 14 C -0.038184 5.023113 0.376820 0.382182 15 H -0.008124 0.376820 0.570646 -0.042359 16 H 0.004828 0.382182 -0.042359 0.553325 Mulliken charges: 1 1 C -0.336928 2 H 0.155832 3 H 0.140277 4 C -0.079681 5 H 0.120482 6 C -0.079681 7 H 0.120482 8 C -0.336925 9 H 0.155832 10 H 0.140277 11 C -0.297527 12 H 0.152232 13 H 0.145307 14 C -0.297524 15 H 0.145313 16 H 0.152230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040818 4 C 0.040801 6 C 0.040801 8 C -0.040815 11 C 0.000013 14 C 0.000018 APT charges: 1 1 C -0.832708 2 H 0.328812 3 H 0.526420 4 C -0.489065 5 H 0.484961 6 C -0.489059 7 H 0.484965 8 C -0.832702 9 H 0.328800 10 H 0.526424 11 C -0.890855 12 H 0.406745 13 H 0.465690 14 C -0.890863 15 H 0.465704 16 H 0.406730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022524 4 C -0.004104 6 C -0.004094 8 C 0.022522 11 C -0.018420 14 C -0.018429 Electronic spatial extent (au): = 615.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0066 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6394 YY= -35.6270 ZZ= -36.6986 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9564 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6322 YYY= -0.0001 ZZZ= 0.1693 XYY= -1.1115 XXY= -0.0004 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0002 YYZ= -1.1627 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1092 YYYY= -313.5687 ZZZZ= -102.6240 XXXY= 0.0005 XXXZ= -16.8009 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= -2.7281 ZZZY= 0.0005 XXYY= -122.2734 XXZZ= -82.8036 YYZZ= -71.9647 XXYZ= 0.0000 YYXZ= -4.1384 ZZXY= -0.0002 N-N= 2.239852839557D+02 E-N=-9.900948532369D+02 KE= 2.321593748039D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.579 -0.001 137.837 -12.361 0.001 74.238 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034619 -0.000059290 -0.000065404 2 1 0.000004461 0.000015699 0.000040102 3 1 -0.000003695 0.000001595 -0.000002383 4 6 0.000022513 -0.000026444 0.000016944 5 1 0.000015258 -0.000002392 -0.000006739 6 6 0.000021471 0.000027033 0.000018159 7 1 0.000015046 0.000002233 -0.000007041 8 6 -0.000032959 0.000059733 -0.000064732 9 1 0.000003784 -0.000016544 0.000041017 10 1 -0.000004118 -0.000001400 -0.000003775 11 6 -0.000019497 -0.000050801 0.000024549 12 1 0.000016464 0.000001313 -0.000005343 13 1 -0.000000420 0.000013619 -0.000002369 14 6 -0.000020176 0.000050366 0.000023396 15 1 -0.000000019 -0.000012910 -0.000002018 16 1 0.000016505 -0.000001808 -0.000004363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065404 RMS 0.000026350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060508 RMS 0.000013635 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 --- -0.02955 0.00161 0.00565 0.00686 0.01245 Eigenvalues --- 0.01442 0.01595 0.01675 0.01865 0.01888 Eigenvalues --- 0.02062 0.02212 0.02312 0.02591 0.02920 Eigenvalues --- 0.03769 0.04771 0.04857 0.05547 0.06264 Eigenvalues --- 0.06658 0.07541 0.08501 0.09953 0.11204 Eigenvalues --- 0.12432 0.12680 0.15903 0.30513 0.31855 Eigenvalues --- 0.34003 0.35277 0.35426 0.35992 0.36087 Eigenvalues --- 0.36119 0.36509 0.36665 0.36985 0.45380 Eigenvalues --- 0.45555 0.50095 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.56058 0.51397 0.22734 -0.19307 0.19187 A6 D3 D47 D42 R5 1 0.16492 -0.16189 0.15806 -0.15321 0.14898 RFO step: Lambda0=1.534544673D-08 Lambda=-2.31763829D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032086 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04843 0.00003 0.00000 0.00008 0.00008 2.04852 R2 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R3 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61358 R4 4.29366 0.00000 0.00000 0.00040 0.00040 4.29405 R5 4.58195 0.00000 0.00000 0.00037 0.00037 4.58232 R6 4.49721 0.00000 0.00000 0.00012 0.00012 4.49732 R7 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R8 2.65923 -0.00006 0.00000 -0.00003 -0.00003 2.65920 R9 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R10 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61358 R11 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R12 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R13 4.29358 -0.00001 0.00000 0.00048 0.00048 4.29406 R14 4.58192 0.00000 0.00000 0.00040 0.00040 4.58232 R15 2.04881 0.00001 0.00000 0.00002 0.00002 2.04882 R16 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R17 2.61932 -0.00005 0.00000 -0.00021 -0.00021 2.61911 R18 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R19 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 A1 1.99832 -0.00001 0.00000 -0.00016 -0.00016 1.99816 A2 2.10579 0.00002 0.00000 0.00013 0.00013 2.10592 A3 2.09496 -0.00001 0.00000 -0.00011 -0.00011 2.09485 A4 1.82362 -0.00001 0.00000 -0.00018 -0.00018 1.82344 A5 1.78452 0.00003 0.00000 0.00049 0.00049 1.78500 A6 1.48769 0.00000 0.00000 0.00003 0.00003 1.48771 A7 2.07108 0.00002 0.00000 0.00006 0.00006 2.07115 A8 2.12987 -0.00001 0.00000 0.00000 0.00000 2.12987 A9 2.05802 -0.00001 0.00000 -0.00009 -0.00009 2.05793 A10 2.05803 -0.00001 0.00000 -0.00010 -0.00010 2.05793 A11 2.12985 -0.00001 0.00000 0.00002 0.00002 2.12987 A12 2.07110 0.00002 0.00000 0.00005 0.00005 2.07115 A13 2.10577 0.00002 0.00000 0.00015 0.00015 2.10592 A14 2.09497 -0.00001 0.00000 -0.00012 -0.00012 2.09485 A15 1.78451 0.00004 0.00000 0.00049 0.00049 1.78500 A16 1.99831 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A17 1.82364 -0.00001 0.00000 -0.00020 -0.00020 1.82344 A18 1.59401 0.00000 0.00000 -0.00047 -0.00047 1.59354 A19 1.58453 0.00000 0.00000 -0.00010 -0.00010 1.58444 A20 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A21 2.04182 0.00000 0.00000 -0.00049 -0.00049 2.04133 A22 1.72614 0.00000 0.00000 0.00013 0.00013 1.72628 A23 2.00994 0.00000 0.00000 0.00002 0.00002 2.00995 A24 2.09537 0.00000 0.00000 -0.00006 -0.00006 2.09531 A25 2.09387 0.00001 0.00000 0.00029 0.00029 2.09416 A26 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A27 1.58450 0.00001 0.00000 -0.00006 -0.00006 1.58444 A28 1.59408 -0.00001 0.00000 -0.00054 -0.00054 1.59354 A29 1.72606 0.00000 0.00000 0.00022 0.00022 1.72628 A30 1.30273 0.00000 0.00000 -0.00015 -0.00015 1.30258 A31 2.04191 0.00000 0.00000 -0.00059 -0.00059 2.04133 A32 2.09387 0.00001 0.00000 0.00028 0.00028 2.09416 A33 2.09535 0.00000 0.00000 -0.00005 -0.00005 2.09531 A34 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 1.43999 -0.00001 0.00000 -0.00017 -0.00017 1.43982 D2 -2.13069 -0.00003 0.00000 -0.00053 -0.00053 -2.13122 D3 -2.80339 0.00002 0.00000 0.00054 0.00054 -2.80285 D4 0.57783 0.00003 0.00000 0.00071 0.00071 0.57854 D5 -0.11439 0.00000 0.00000 0.00015 0.00015 -0.11424 D6 -3.01636 0.00000 0.00000 0.00032 0.00032 -3.01604 D7 1.89109 0.00000 0.00000 0.00023 0.00023 1.89132 D8 -1.01087 0.00001 0.00000 0.00040 0.00040 -1.01048 D9 0.92010 0.00000 0.00000 0.00009 0.00009 0.92019 D10 -1.09036 0.00000 0.00000 0.00008 0.00008 -1.09027 D11 3.05929 -0.00001 0.00000 -0.00019 -0.00019 3.05910 D12 -1.27561 0.00000 0.00000 0.00006 0.00006 -1.27555 D13 2.99712 0.00001 0.00000 0.00006 0.00006 2.99718 D14 0.86357 0.00000 0.00000 -0.00021 -0.00021 0.86336 D15 -2.19526 -0.00001 0.00000 -0.00005 -0.00005 -2.19531 D16 2.90370 -0.00001 0.00000 -0.00017 -0.00017 2.90353 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.90365 0.00001 0.00000 0.00012 0.00012 -2.90353 D20 -0.57783 -0.00003 0.00000 -0.00071 -0.00071 -0.57854 D21 3.01641 -0.00001 0.00000 -0.00037 -0.00037 3.01604 D22 1.01090 -0.00001 0.00000 -0.00042 -0.00042 1.01048 D23 2.80340 -0.00002 0.00000 -0.00055 -0.00055 2.80285 D24 0.11445 0.00000 0.00000 -0.00020 -0.00020 0.11424 D25 -1.89106 0.00000 0.00000 -0.00026 -0.00026 -1.89132 D26 -0.86377 0.00000 0.00000 0.00041 0.00041 -0.86336 D27 -2.99731 -0.00001 0.00000 0.00013 0.00013 -2.99717 D28 1.27542 0.00000 0.00000 0.00013 0.00013 1.27555 D29 -3.05950 0.00001 0.00000 0.00040 0.00040 -3.05910 D30 1.09015 0.00000 0.00000 0.00012 0.00012 1.09027 D31 -0.92030 0.00000 0.00000 0.00012 0.00012 -0.92019 D32 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D33 0.43947 0.00001 0.00000 -0.00002 -0.00002 0.43945 D34 1.78926 0.00001 0.00000 -0.00006 -0.00006 1.78920 D35 -1.80178 0.00001 0.00000 0.00060 0.00060 -1.80118 D36 -0.43930 -0.00001 0.00000 -0.00016 -0.00016 -0.43945 D37 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D38 1.34985 0.00000 0.00000 -0.00011 -0.00011 1.34975 D39 -2.24118 0.00000 0.00000 0.00055 0.00055 -2.24063 D40 1.80191 -0.00001 0.00000 -0.00074 -0.00074 1.80118 D41 2.24128 0.00000 0.00000 -0.00065 -0.00065 2.24063 D42 -2.69212 -0.00001 0.00000 -0.00069 -0.00069 -2.69281 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -1.78909 -0.00001 0.00000 -0.00012 -0.00012 -1.78920 D45 -1.34972 0.00000 0.00000 -0.00003 -0.00003 -1.34975 D46 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D47 2.69222 0.00001 0.00000 0.00059 0.00059 2.69281 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.082092D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2721 -DE/DX = 0.0 ! ! R5 R(2,11) 2.4247 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3798 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4072 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R11 R(8,9) 1.084 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R13 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R14 R(9,14) 2.4246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4951 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6531 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0323 -DE/DX = 0.0 ! ! A4 A(3,1,11) 104.4858 -DE/DX = 0.0 ! ! A5 A(4,1,11) 102.2453 -DE/DX = 0.0 ! ! A6 A(1,2,13) 85.2382 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6644 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0324 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.916 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9163 -DE/DX = 0.0 ! ! A11 A(4,6,8) 122.0315 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.665 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6518 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0329 -DE/DX = 0.0 ! ! A15 A(6,8,14) 102.245 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4949 -DE/DX = 0.0 ! ! A17 A(10,8,14) 104.4868 -DE/DX = 0.0 ! ! A18 A(1,11,12) 91.3301 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.787 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.1178 -DE/DX = 0.0 ! ! A21 A(2,11,12) 116.9877 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.9008 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.1608 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.0559 -DE/DX = 0.0 ! ! A25 A(13,11,14) 119.9697 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.1178 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.785 -DE/DX = 0.0 ! ! A28 A(8,14,16) 91.3339 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.8958 -DE/DX = 0.0 ! ! A30 A(9,14,15) 74.6408 -DE/DX = 0.0 ! ! A31 A(9,14,16) 116.9931 -DE/DX = 0.0 ! ! A32 A(11,14,15) 119.9701 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.055 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.1606 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 82.5055 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.0793 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -160.6222 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.1075 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -6.5543 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -172.8247 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 108.3515 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -57.9189 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 52.7181 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -62.4728 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 175.2841 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -73.0869 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 171.7222 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 49.4791 -DE/DX = 0.0 ! ! D15 D(1,2,11,13) -125.7793 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.3696 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0014 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.367 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.1071 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 172.8274 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 57.9203 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.6228 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 6.5573 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -108.3498 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -49.4903 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -171.733 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 73.0764 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -175.2963 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 62.461 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -52.7296 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.006 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 25.1799 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.5168 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -103.2343 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -25.17 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0039 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 77.3408 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -128.4103 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 103.242 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.4158 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -154.2472 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0017 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.5071 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -77.3332 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0037 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 154.2526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447029 1.437183 0.489783 2 1 0 0.126565 1.068140 1.457323 3 1 0 0.394265 2.517566 0.379325 4 6 0 1.322568 0.703568 -0.290056 5 1 0 1.870103 1.213421 -1.081470 6 6 0 1.322541 -0.703634 -0.290030 7 1 0 1.870071 -1.213542 -1.081411 8 6 0 0.446945 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394152 -2.517559 0.379456 11 6 0 -1.576460 0.693060 -0.227320 12 1 0 -1.473870 1.236120 -1.160065 13 1 0 -2.075496 1.235654 0.570527 14 6 0 -1.576446 -0.693022 -0.227396 15 1 0 -2.075521 -1.235720 0.570356 16 1 0 -1.473817 -1.235963 -1.160208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.087296 1.826083 0.000000 4 C 1.383079 2.148644 2.144856 0.000000 5 H 2.131677 3.083261 2.452104 1.089073 0.000000 6 C 2.440846 2.760939 3.418459 1.407202 2.145064 7 H 3.394119 3.832891 4.270002 2.145067 2.426963 8 C 2.874351 2.704675 3.956628 2.440836 3.394107 9 H 2.704633 2.136180 3.753715 2.760901 3.832856 10 H 3.956634 3.753750 5.035125 3.418459 4.270006 11 C 2.272106 2.424665 2.753288 2.899726 3.588752 12 H 2.540133 3.072512 2.738933 2.976675 3.344974 13 H 2.531850 2.379819 2.789189 3.545498 4.277539 14 C 3.024330 2.973250 3.815716 3.218489 4.030219 15 H 3.676161 3.308121 4.497054 4.006015 4.928972 16 H 3.682096 3.836871 4.466416 3.512651 4.145779 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131684 0.000000 9 H 2.148631 3.083258 1.083984 0.000000 10 H 2.144864 2.452128 1.087296 1.826080 0.000000 11 C 3.218523 4.030283 3.024291 2.973138 3.815700 12 H 3.512765 4.145958 3.682137 3.836803 4.466513 13 H 4.006002 4.928992 3.676030 3.307892 4.496919 14 C 2.899683 3.588699 2.272063 2.424649 2.753264 15 H 3.545448 4.277443 2.531778 2.379847 2.789057 16 H 2.976609 3.344891 2.540161 3.072569 2.739044 11 12 13 14 15 11 C 0.000000 12 H 1.084183 0.000000 13 H 1.086280 1.832185 0.000000 14 C 1.386082 2.145223 2.146048 0.000000 15 H 2.146052 3.076741 2.471374 1.086280 0.000000 16 H 2.145215 2.472083 3.076744 1.084184 1.832184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447030 1.437183 0.489783 2 1 0 0.126566 1.068140 1.457323 3 1 0 0.394266 2.517566 0.379325 4 6 0 1.322568 0.703567 -0.290056 5 1 0 1.870104 1.213420 -1.081470 6 6 0 1.322541 -0.703635 -0.290030 7 1 0 1.870070 -1.213543 -1.081411 8 6 0 0.446944 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394151 -2.517559 0.379456 11 6 0 -1.576460 0.693061 -0.227320 12 1 0 -1.473869 1.236121 -1.160065 13 1 0 -2.075495 1.235655 0.570527 14 6 0 -1.576446 -0.693021 -0.227396 15 1 0 -2.075522 -1.235719 0.570356 16 1 0 -1.473818 -1.235962 -1.160208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401192 3.4585529 2.2557391 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C6H10|XJ1213|09-Mar -2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,0.447029,1.437183,0.489783|H,0.126565,1 .06814,1.457323|H,0.394265,2.517566,0.379325|C,1.322568,0.703568,-0.29 0056|H,1.870103,1.213421,-1.08147|C,1.322541,-0.703634,-0.29003|H,1.87 0071,-1.213542,-1.081411|C,0.446945,-1.437168,0.489824|H,0.126485,-1.0 6804,1.457332|H,0.394152,-2.517559,0.379456|C,-1.57646,0.69306,-0.2273 2|H,-1.47387,1.23612,-1.160065|H,-2.075496,1.235654,0.570527|C,-1.5764 46,-0.693022,-0.227396|H,-2.075521,-1.23572,0.570356|H,-1.473817,-1.23 5963,-1.160208||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438964|RMS D=8.861e-009|RMSF=2.635e-005|Dipole=-0.1551693,-0.0000081,0.0026094|Po lar=0.,0.,0.,0.,0.,0.|Quadrupole=-2.2188307,1.5077653,0.7110653,0.0000 425,-1.9242725,-0.0000255|PG=C01 [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 12:30:02 2016. 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=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\DA1_TS_OPT_631Gderrr.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.447029,1.437183,0.489783 H,0,0.126565,1.06814,1.457323 H,0,0.394265,2.517566,0.379325 C,0,1.322568,0.703568,-0.290056 H,0,1.870103,1.213421,-1.08147 C,0,1.322541,-0.703634,-0.29003 H,0,1.870071,-1.213542,-1.081411 C,0,0.446945,-1.437168,0.489824 H,0,0.126485,-1.06804,1.457332 H,0,0.394152,-2.517559,0.379456 C,0,-1.57646,0.69306,-0.22732 H,0,-1.47387,1.23612,-1.160065 H,0,-2.075496,1.235654,0.570527 C,0,-1.576446,-0.693022,-0.227396 H,0,-2.075521,-1.23572,0.570356 H,0,-1.473817,-1.235963,-1.160208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.4247 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3798 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2721 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.4246 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4951 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6531 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0323 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 104.4858 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 102.2453 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 85.2382 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.6644 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.0324 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.916 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.9163 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 122.0315 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.665 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.6518 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0329 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 102.245 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.4949 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 104.4868 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 91.3301 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.787 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.1178 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 116.9877 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.9008 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.1608 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.0559 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 119.9697 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.1178 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.785 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 91.3339 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8958 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 74.6408 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 116.9931 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 119.9701 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.055 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.1606 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 82.5055 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -122.0793 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -160.6222 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.1075 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -6.5543 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -172.8247 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 108.3515 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -57.9189 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 52.7181 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -62.4728 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 175.2841 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -73.0869 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 171.7222 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 49.4791 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,13) -125.7793 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.3696 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0014 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0012 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.367 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.1071 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 172.8274 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 57.9203 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.6228 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 6.5573 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -108.3498 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -49.4903 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -171.733 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 73.0764 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -175.2963 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 62.461 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -52.7296 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.006 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 25.1799 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.5168 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -103.2343 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -25.17 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.0039 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 77.3408 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -128.4103 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 103.242 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 128.4158 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -154.2472 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0017 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.5071 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -77.3332 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0037 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 154.2526 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 0.447029 1.437183 0.489783 2 1 0 0.126565 1.068140 1.457323 3 1 0 0.394265 2.517566 0.379325 4 6 0 1.322568 0.703568 -0.290056 5 1 0 1.870103 1.213421 -1.081470 6 6 0 1.322541 -0.703634 -0.290030 7 1 0 1.870071 -1.213542 -1.081411 8 6 0 0.446945 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394152 -2.517559 0.379456 11 6 0 -1.576460 0.693060 -0.227320 12 1 0 -1.473870 1.236120 -1.160065 13 1 0 -2.075496 1.235654 0.570527 14 6 0 -1.576446 -0.693022 -0.227396 15 1 0 -2.075521 -1.235720 0.570356 16 1 0 -1.473817 -1.235963 -1.160208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.087296 1.826083 0.000000 4 C 1.383079 2.148644 2.144856 0.000000 5 H 2.131677 3.083261 2.452104 1.089073 0.000000 6 C 2.440846 2.760939 3.418459 1.407202 2.145064 7 H 3.394119 3.832891 4.270002 2.145067 2.426963 8 C 2.874351 2.704675 3.956628 2.440836 3.394107 9 H 2.704633 2.136180 3.753715 2.760901 3.832856 10 H 3.956634 3.753750 5.035125 3.418459 4.270006 11 C 2.272106 2.424665 2.753288 2.899726 3.588752 12 H 2.540133 3.072512 2.738933 2.976675 3.344974 13 H 2.531850 2.379819 2.789189 3.545498 4.277539 14 C 3.024330 2.973250 3.815716 3.218489 4.030219 15 H 3.676161 3.308121 4.497054 4.006015 4.928972 16 H 3.682096 3.836871 4.466416 3.512651 4.145779 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131684 0.000000 9 H 2.148631 3.083258 1.083984 0.000000 10 H 2.144864 2.452128 1.087296 1.826080 0.000000 11 C 3.218523 4.030283 3.024291 2.973138 3.815700 12 H 3.512765 4.145958 3.682137 3.836803 4.466513 13 H 4.006002 4.928992 3.676030 3.307892 4.496919 14 C 2.899683 3.588699 2.272063 2.424649 2.753264 15 H 3.545448 4.277443 2.531778 2.379847 2.789057 16 H 2.976609 3.344891 2.540161 3.072569 2.739044 11 12 13 14 15 11 C 0.000000 12 H 1.084183 0.000000 13 H 1.086280 1.832185 0.000000 14 C 1.386082 2.145223 2.146048 0.000000 15 H 2.146052 3.076741 2.471374 1.086280 0.000000 16 H 2.145215 2.472083 3.076744 1.084184 1.832184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447030 1.437183 0.489783 2 1 0 0.126566 1.068140 1.457323 3 1 0 0.394266 2.517566 0.379325 4 6 0 1.322568 0.703567 -0.290056 5 1 0 1.870104 1.213420 -1.081470 6 6 0 1.322541 -0.703635 -0.290030 7 1 0 1.870070 -1.213543 -1.081411 8 6 0 0.446944 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394151 -2.517559 0.379456 11 6 0 -1.576460 0.693061 -0.227320 12 1 0 -1.473869 1.236121 -1.160065 13 1 0 -2.075495 1.235655 0.570527 14 6 0 -1.576446 -0.693021 -0.227396 15 1 0 -2.075522 -1.235719 0.570356 16 1 0 -1.473818 -1.235962 -1.160208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401192 3.4585529 2.2557391 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9852839557 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-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\xj1213\Desktop\TS\DA1_TS_OPT_631Gderrr.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=19626819. 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) = -234.543896444 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 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=19573697. 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= 1.15D+02 7.24D+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= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18530 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33510 -0.22111 -0.21891 Alpha virt. eigenvalues -- -0.00859 0.01959 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67245 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89385 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05972 1.07047 Alpha virt. eigenvalues -- 1.11177 1.16084 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61228 Alpha virt. eigenvalues -- 1.73963 1.76503 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97577 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12015 4.22899 4.27925 4.28744 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097554 0.370658 0.362288 0.564497 -0.059618 -0.043029 2 H 0.370658 0.564551 -0.043163 -0.029618 0.005452 -0.013398 3 H 0.362288 -0.043163 0.573302 -0.026895 -0.007309 0.005466 4 C 0.564497 -0.029618 -0.026895 4.789072 0.369503 0.546476 5 H -0.059618 0.005452 -0.007309 0.369503 0.617447 -0.045294 6 C -0.043029 -0.013398 0.005466 0.546476 -0.045294 4.789074 7 H 0.006653 -0.000012 -0.000159 -0.045294 -0.008002 0.369503 8 C -0.030604 0.005837 0.000390 -0.043029 0.006652 0.564497 9 H 0.005838 0.005140 -0.000092 -0.013399 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026895 11 C 0.090663 -0.013437 -0.004594 -0.013625 0.000601 -0.022238 12 H -0.007009 0.000918 -0.000780 -0.002514 0.000400 0.000448 13 H -0.008628 -0.002766 0.000387 0.000308 -0.000044 0.000524 14 C -0.014194 -0.006336 0.000937 -0.022238 -0.000100 -0.013627 15 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000308 16 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002514 7 8 9 10 11 12 1 C 0.006653 -0.030604 0.005838 0.000390 0.090663 -0.007009 2 H -0.000012 0.005837 0.005140 -0.000092 -0.013437 0.000918 3 H -0.000159 0.000390 -0.000092 -0.000007 -0.004594 -0.000780 4 C -0.045294 -0.043029 -0.013399 0.005466 -0.013625 -0.002514 5 H -0.008002 0.006652 -0.000012 -0.000159 0.000601 0.000400 6 C 0.369503 0.564497 -0.029618 -0.026895 -0.022238 0.000448 7 H 0.617447 -0.059618 0.005453 -0.007309 -0.000100 -0.000006 8 C -0.059618 5.097552 0.370659 0.362287 -0.014196 0.000601 9 H 0.005453 0.370659 0.564555 -0.043163 -0.006337 -0.000001 10 H -0.007309 0.362287 -0.043163 0.573303 0.000937 -0.000023 11 C -0.000100 -0.014196 -0.006337 0.000937 5.023119 0.382184 12 H -0.000006 0.000601 -0.000001 -0.000023 0.382184 0.553321 13 H 0.000006 0.000868 0.000434 -0.000025 0.376820 -0.042359 14 C 0.000601 0.090669 -0.013440 -0.004595 0.570220 -0.034305 15 H -0.000044 -0.008631 -0.002767 0.000387 -0.038183 0.004827 16 H 0.000400 -0.007010 0.000918 -0.000779 -0.034306 -0.007934 13 14 15 16 1 C -0.008628 -0.014194 0.000868 0.000601 2 H -0.002766 -0.006336 0.000433 -0.000001 3 H 0.000387 0.000937 -0.000025 -0.000023 4 C 0.000308 -0.022238 0.000524 0.000448 5 H -0.000044 -0.000100 0.000006 -0.000006 6 C 0.000524 -0.013627 0.000308 -0.002514 7 H 0.000006 0.000601 -0.000044 0.000400 8 C 0.000868 0.090669 -0.008631 -0.007010 9 H 0.000434 -0.013440 -0.002767 0.000918 10 H -0.000025 -0.004595 0.000387 -0.000779 11 C 0.376820 0.570220 -0.038183 -0.034306 12 H -0.042359 -0.034305 0.004827 -0.007934 13 H 0.570650 -0.038184 -0.008124 0.004828 14 C -0.038184 5.023113 0.376820 0.382182 15 H -0.008124 0.376820 0.570646 -0.042359 16 H 0.004828 0.382182 -0.042359 0.553325 Mulliken charges: 1 1 C -0.336928 2 H 0.155833 3 H 0.140277 4 C -0.079681 5 H 0.120482 6 C -0.079682 7 H 0.120482 8 C -0.336925 9 H 0.155832 10 H 0.140277 11 C -0.297527 12 H 0.152232 13 H 0.145308 14 C -0.297524 15 H 0.145313 16 H 0.152230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040818 4 C 0.040801 6 C 0.040801 8 C -0.040815 11 C 0.000013 14 C 0.000018 APT charges: 1 1 C 0.067114 2 H -0.004464 3 H 0.002113 4 C -0.060670 5 H 0.005081 6 C -0.060676 7 H 0.005084 8 C 0.067120 9 H -0.004471 10 H 0.002114 11 C -0.008325 12 H -0.005141 13 H 0.004286 14 C -0.008310 15 H 0.004294 16 H -0.005150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064762 4 C -0.055589 6 C -0.055592 8 C 0.064764 11 C -0.009179 14 C -0.009166 Electronic spatial extent (au): = 615.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0066 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6394 YY= -35.6270 ZZ= -36.6986 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9564 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6322 YYY= -0.0001 ZZZ= 0.1693 XYY= -1.1115 XXY= -0.0004 XXZ= -1.8798 XZZ= -1.1867 YZZ= 0.0002 YYZ= -1.1627 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1091 YYYY= -313.5686 ZZZZ= -102.6240 XXXY= 0.0005 XXXZ= -16.8009 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= -2.7281 ZZZY= 0.0005 XXYY= -122.2734 XXZZ= -82.8036 YYZZ= -71.9647 XXYZ= 0.0000 YYXZ= -4.1384 ZZXY= -0.0002 N-N= 2.239852839557D+02 E-N=-9.900948592752D+02 KE= 2.321593766244D+02 Exact polarizability: 76.071 0.000 80.745 -6.781 0.000 50.535 Approx polarizability: 130.579 -0.001 137.837 -12.361 0.001 74.238 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 --- -525.3387 -7.4691 -0.0004 0.0007 0.0009 10.6363 Low frequencies --- 20.1611 135.9726 203.7283 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9385373 3.0819566 0.8393203 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 -- -525.3383 135.9173 203.7155 Red. masses -- 8.2378 2.1670 3.9484 Frc consts -- 1.3395 0.0236 0.0965 IR Inten -- 5.8014 0.7262 0.9912 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 2 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 -0.07 -0.01 3 1 0.24 0.10 0.06 -0.10 -0.06 0.13 -0.31 -0.13 -0.15 4 6 0.01 0.07 0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 5 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 -0.20 -0.04 -0.13 6 6 0.01 -0.07 0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 7 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 0.20 -0.04 0.13 8 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 9 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 -0.06 0.01 10 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.12 12 1 0.13 0.04 0.02 0.21 -0.20 -0.29 -0.08 0.29 0.18 13 1 0.09 0.05 0.06 0.06 0.29 -0.35 0.04 0.02 0.21 14 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.12 15 1 0.09 -0.05 0.06 -0.06 0.29 0.35 -0.04 0.02 -0.21 16 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 0.08 0.29 -0.18 4 5 6 A A A Frequencies -- 284.5517 377.2208 404.8258 Red. masses -- 2.7207 2.5724 2.8915 Frc consts -- 0.1298 0.2157 0.2792 IR Inten -- 0.3289 0.1098 2.3415 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 0.02 0.22 -0.03 0.04 0.04 0.02 2 1 0.14 -0.14 0.15 0.00 0.47 0.06 0.29 0.09 0.13 3 1 0.03 -0.03 0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 4 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 5 1 -0.37 0.03 -0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 6 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 0.02 0.06 0.05 7 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 8 6 0.05 0.04 0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 9 1 0.14 0.14 0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 10 1 0.03 0.03 0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 11 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 0.27 0.01 -0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 13 1 -0.01 0.00 -0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 14 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 15 1 -0.01 0.00 -0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 16 1 0.27 -0.01 -0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.5550 591.2295 624.1005 Red. masses -- 2.5103 2.0015 1.0937 Frc consts -- 0.3559 0.4122 0.2510 IR Inten -- 0.6254 0.0145 1.6084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 2 1 -0.31 0.09 -0.14 -0.08 0.47 0.21 -0.02 -0.02 0.00 3 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 4 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 5 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 6 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 7 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 8 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 9 1 0.31 0.09 0.14 0.08 0.47 -0.21 -0.02 0.02 0.00 10 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 11 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 14 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 16 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8282 782.5312 815.1564 Red. masses -- 1.2075 1.5040 1.1181 Frc consts -- 0.3454 0.5426 0.4377 IR Inten -- 24.2291 0.5183 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 2 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 3 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 4 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 5 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 6 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 7 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 8 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 9 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 10 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 11 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 12 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 13 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 14 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 15 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 16 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.3188 910.2853 951.5096 Red. masses -- 1.0296 1.1532 1.3758 Frc consts -- 0.4438 0.5630 0.7339 IR Inten -- 0.2444 13.8460 17.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 2 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 3 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 4 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 5 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 6 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 7 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 8 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 9 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 10 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 11 6 0.01 -0.01 -0.02 0.07 0.01 0.02 0.02 0.01 0.01 12 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 13 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 14 6 0.01 0.01 -0.02 -0.07 0.01 -0.02 0.02 -0.01 0.01 15 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 16 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.4687 984.5257 992.2929 Red. masses -- 1.2874 1.3169 1.1335 Frc consts -- 0.7159 0.7521 0.6576 IR Inten -- 0.1556 2.8006 2.0072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 2 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 3 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 4 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 5 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 6 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 7 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 8 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 9 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 10 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.05 11 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 12 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 13 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.06 -0.16 14 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 15 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.06 0.16 16 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.8889 1016.7550 1110.2640 Red. masses -- 1.1859 1.1253 1.6492 Frc consts -- 0.7140 0.6854 1.1978 IR Inten -- 27.8385 5.3592 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 2 1 0.45 -0.02 0.13 0.34 0.11 0.18 -0.18 0.25 0.10 3 1 0.09 0.06 0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 4 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 5 1 0.08 -0.07 0.01 0.39 0.08 0.31 -0.16 0.55 0.04 6 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 7 1 0.08 0.07 0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 8 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 9 1 0.45 0.02 0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 10 1 0.09 -0.06 0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 12 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 13 1 0.28 0.09 0.11 0.22 0.02 0.10 0.08 0.04 0.03 14 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 15 1 0.28 -0.09 0.11 -0.22 0.03 -0.10 0.08 -0.04 0.03 16 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.04 0.02 22 23 24 A A A Frequencies -- 1114.5391 1255.4609 1260.2701 Red. masses -- 1.5296 1.4108 1.7946 Frc consts -- 1.1195 1.3101 1.6794 IR Inten -- 0.4943 0.0401 0.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 2 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 3 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 4 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 5 1 0.12 -0.32 -0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 6 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 7 1 -0.12 -0.32 0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 8 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 10 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 12 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 13 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 15 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 16 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3388 1326.8425 1454.8726 Red. masses -- 1.4708 1.5037 1.2177 Frc consts -- 1.4227 1.5598 1.5186 IR Inten -- 0.2760 1.5207 0.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 2 1 -0.25 0.27 0.14 0.19 -0.23 -0.12 -0.10 0.36 0.10 3 1 0.05 0.01 0.04 -0.03 -0.02 -0.08 -0.20 0.05 0.40 4 6 0.05 0.02 -0.08 -0.05 0.01 0.06 0.05 -0.06 -0.06 5 1 0.23 -0.42 -0.24 -0.21 0.41 0.22 -0.11 0.34 0.09 6 6 -0.05 0.02 0.08 -0.05 -0.01 0.06 -0.05 -0.06 0.06 7 1 -0.23 -0.42 0.24 -0.21 -0.41 0.22 0.11 0.34 -0.09 8 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 9 1 0.25 0.27 -0.14 0.19 0.23 -0.12 0.10 0.36 -0.10 10 1 -0.05 0.01 -0.04 -0.03 0.02 -0.08 0.20 0.05 -0.40 11 6 -0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 1 -0.02 -0.09 -0.03 -0.08 0.21 0.05 0.01 0.00 0.00 13 1 0.08 0.12 0.00 -0.05 0.20 -0.09 0.01 0.00 0.00 14 6 0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 15 1 -0.08 0.12 0.00 -0.05 -0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 -0.09 0.03 -0.08 -0.21 0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4258 1514.2581 1567.8452 Red. masses -- 1.1082 1.6329 1.4330 Frc consts -- 1.4543 2.2060 2.0754 IR Inten -- 1.1742 6.8637 2.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 2 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 3 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.25 4 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 6 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 7 1 0.00 -0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 8 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 9 1 0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 10 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.25 11 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 12 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 13 1 0.02 -0.38 0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 14 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 15 1 -0.02 -0.38 -0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 16 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.3329 1617.1813 3153.0046 Red. masses -- 2.4775 2.3652 1.0815 Frc consts -- 3.7994 3.6445 6.3349 IR Inten -- 1.3588 0.6268 4.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 2 1 -0.06 0.36 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 3 1 -0.07 -0.07 0.22 -0.16 -0.08 0.33 -0.01 0.20 -0.02 4 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 5 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 6 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 7 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 8 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 10 1 -0.07 0.07 0.22 0.16 -0.08 -0.33 0.01 0.20 0.02 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 13 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 14 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.21 0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 16 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3162.2806 3163.3552 3170.6250 Red. masses -- 1.0534 1.0646 1.0618 Frc consts -- 6.2064 6.2770 6.2889 IR Inten -- 3.1090 23.2000 26.8170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 2 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 3 1 0.01 -0.14 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 4 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 5 1 -0.05 -0.05 0.07 -0.19 -0.18 0.28 0.09 0.08 -0.12 6 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 7 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.09 0.08 0.12 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 10 1 -0.01 -0.14 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 11 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 13 1 -0.24 0.27 0.41 0.04 -0.04 -0.06 -0.08 0.08 0.13 14 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.24 0.27 -0.41 0.04 0.04 -0.06 0.08 0.09 -0.13 16 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4956 3177.6951 3239.2007 Red. masses -- 1.0664 1.0832 1.1144 Frc consts -- 6.3315 6.4444 6.8890 IR Inten -- 10.4684 7.7664 0.9615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 2 1 -0.01 -0.01 0.03 0.09 0.11 -0.26 0.06 0.07 -0.17 3 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.15 -0.01 4 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.09 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 6 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.09 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 -0.01 0.01 0.03 0.09 -0.11 -0.26 -0.06 0.07 0.17 10 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.15 0.01 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.20 0.36 -0.01 -0.05 0.09 -0.06 -0.27 0.47 13 1 0.24 -0.26 -0.40 0.06 -0.06 -0.10 -0.17 0.19 0.27 14 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 15 1 0.24 0.26 -0.40 0.06 0.06 -0.10 0.17 0.19 -0.27 16 1 -0.05 0.20 0.36 -0.01 0.05 0.09 0.06 -0.27 -0.47 40 41 42 A A A Frequencies -- 3245.0493 3247.4988 3263.5096 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9139 6.9222 7.0078 IR Inten -- 8.1505 15.9786 22.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 1 -0.17 -0.19 0.48 -0.17 -0.18 0.47 0.02 0.02 -0.06 3 1 0.03 -0.42 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 9 1 -0.17 0.19 0.48 0.17 -0.18 -0.47 0.02 -0.02 -0.06 10 1 0.03 0.42 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.01 0.04 -0.07 -0.02 -0.09 0.16 0.06 0.28 -0.48 13 1 0.02 -0.02 -0.02 -0.07 0.08 0.11 0.19 -0.22 -0.31 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 15 1 0.02 0.02 -0.02 0.07 0.08 -0.11 0.19 0.22 -0.31 16 1 0.01 -0.04 -0.07 0.02 -0.09 -0.16 0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.82757 521.81974 800.06645 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10826 Rotational constants (GHZ): 4.34012 3.45855 2.25574 1 imaginary frequencies ignored. Zero-point vibrational energy 369078.0 (Joules/Mol) 88.21176 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.55 293.10 409.41 542.74 582.45 (Kelvin) 705.80 850.65 897.94 1002.58 1125.89 1172.83 1230.61 1309.70 1369.01 1397.73 1416.51 1427.69 1454.44 1462.88 1597.42 1603.57 1806.33 1813.25 1843.56 1909.03 2093.23 2147.27 2178.68 2255.78 2321.22 2326.76 4536.46 4549.81 4551.36 4561.82 4567.39 4571.99 4660.48 4668.90 4672.42 4695.46 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111009 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396905 Sum of electronic and thermal Enthalpies= -234.395961 Sum of electronic and thermal Free Energies= -234.432888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.803 77.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.936 Vibration 1 0.614 1.917 2.861 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.870440D-51 -51.060261 -117.570596 Total V=0 0.397493D+14 13.599329 31.313613 Vib (Bot) 0.199671D-63 -63.699685 -146.673945 Vib (Bot) 1 0.149765D+01 0.175410 0.403897 Vib (Bot) 2 0.977392D+00 -0.009931 -0.022868 Vib (Bot) 3 0.674033D+00 -0.171319 -0.394476 Vib (Bot) 4 0.480239D+00 -0.318543 -0.733471 Vib (Bot) 5 0.438718D+00 -0.357814 -0.823897 Vib (Bot) 6 0.337833D+00 -0.471298 -1.085204 Vib (Bot) 7 0.254833D+00 -0.593744 -1.367145 Vib (V=0) 0.911813D+01 0.959906 2.210264 Vib (V=0) 1 0.207891D+01 0.317836 0.731843 Vib (V=0) 2 0.159786D+01 0.203538 0.468665 Vib (V=0) 3 0.133924D+01 0.126858 0.292101 Vib (V=0) 4 0.119327D+01 0.076740 0.176701 Vib (V=0) 5 0.116519D+01 0.066396 0.152882 Vib (V=0) 6 0.110343D+01 0.042746 0.098426 Vib (V=0) 7 0.106120D+01 0.025795 0.059396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149151D+06 5.173626 11.912715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034646 -0.000059240 -0.000065369 2 1 0.000004458 0.000015688 0.000040105 3 1 -0.000003694 0.000001585 -0.000002388 4 6 0.000022547 -0.000026381 0.000016910 5 1 0.000015256 -0.000002397 -0.000006735 6 6 0.000021505 0.000026970 0.000018124 7 1 0.000015045 0.000002237 -0.000007037 8 6 -0.000032987 0.000059683 -0.000064697 9 1 0.000003780 -0.000016533 0.000041019 10 1 -0.000004117 -0.000001391 -0.000003780 11 6 -0.000019507 -0.000050749 0.000024541 12 1 0.000016468 0.000001309 -0.000005344 13 1 -0.000000416 0.000013618 -0.000002361 14 6 -0.000020186 0.000050314 0.000023388 15 1 -0.000000015 -0.000012908 -0.000002010 16 1 0.000016509 -0.000001805 -0.000004365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065369 RMS 0.000026337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060427 RMS 0.000013629 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 --- -0.02955 0.00161 0.00565 0.00686 0.01245 Eigenvalues --- 0.01442 0.01595 0.01675 0.01865 0.01888 Eigenvalues --- 0.02062 0.02212 0.02312 0.02591 0.02920 Eigenvalues --- 0.03769 0.04771 0.04857 0.05547 0.06264 Eigenvalues --- 0.06658 0.07541 0.08501 0.09953 0.11204 Eigenvalues --- 0.12432 0.12680 0.15903 0.30513 0.31855 Eigenvalues --- 0.34003 0.35277 0.35426 0.35992 0.36087 Eigenvalues --- 0.36119 0.36509 0.36665 0.36985 0.45380 Eigenvalues --- 0.45555 0.50095 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.56058 0.51397 0.22734 -0.19307 0.19187 A6 D3 D47 D42 R5 1 0.16492 -0.16189 0.15806 -0.15321 0.14898 Angle between quadratic step and forces= 57.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032087 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04843 0.00003 0.00000 0.00008 0.00009 2.04852 R2 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R3 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61359 R4 4.29366 0.00000 0.00000 0.00040 0.00040 4.29405 R5 4.58195 0.00000 0.00000 0.00037 0.00037 4.58232 R6 4.49721 0.00000 0.00000 0.00012 0.00012 4.49732 R7 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R8 2.65923 -0.00006 0.00000 -0.00003 -0.00003 2.65920 R9 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R10 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61358 R11 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R12 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R13 4.29358 -0.00001 0.00000 0.00048 0.00048 4.29406 R14 4.58192 0.00000 0.00000 0.00040 0.00040 4.58232 R15 2.04881 0.00001 0.00000 0.00002 0.00002 2.04882 R16 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R17 2.61932 -0.00005 0.00000 -0.00021 -0.00021 2.61911 R18 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R19 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 A1 1.99832 -0.00001 0.00000 -0.00016 -0.00016 1.99816 A2 2.10579 0.00002 0.00000 0.00013 0.00013 2.10592 A3 2.09496 -0.00001 0.00000 -0.00011 -0.00011 2.09485 A4 1.82362 -0.00001 0.00000 -0.00018 -0.00018 1.82344 A5 1.78452 0.00003 0.00000 0.00049 0.00049 1.78500 A6 1.48769 0.00000 0.00000 0.00003 0.00003 1.48771 A7 2.07108 0.00002 0.00000 0.00006 0.00006 2.07115 A8 2.12987 -0.00001 0.00000 0.00000 0.00000 2.12987 A9 2.05802 -0.00001 0.00000 -0.00009 -0.00009 2.05793 A10 2.05803 -0.00001 0.00000 -0.00010 -0.00010 2.05793 A11 2.12985 -0.00001 0.00000 0.00002 0.00002 2.12987 A12 2.07110 0.00002 0.00000 0.00005 0.00005 2.07115 A13 2.10577 0.00002 0.00000 0.00015 0.00015 2.10592 A14 2.09497 -0.00001 0.00000 -0.00012 -0.00012 2.09485 A15 1.78451 0.00004 0.00000 0.00049 0.00049 1.78500 A16 1.99831 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A17 1.82364 -0.00001 0.00000 -0.00020 -0.00020 1.82344 A18 1.59401 0.00000 0.00000 -0.00047 -0.00047 1.59354 A19 1.58453 0.00000 0.00000 -0.00010 -0.00010 1.58444 A20 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A21 2.04182 0.00000 0.00000 -0.00049 -0.00049 2.04133 A22 1.72614 0.00000 0.00000 0.00013 0.00013 1.72628 A23 2.00994 0.00000 0.00000 0.00002 0.00002 2.00995 A24 2.09537 0.00000 0.00000 -0.00006 -0.00006 2.09531 A25 2.09387 0.00001 0.00000 0.00029 0.00029 2.09416 A26 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A27 1.58450 0.00001 0.00000 -0.00006 -0.00006 1.58444 A28 1.59408 -0.00001 0.00000 -0.00054 -0.00054 1.59354 A29 1.72606 0.00000 0.00000 0.00022 0.00022 1.72628 A30 1.30273 0.00000 0.00000 -0.00015 -0.00015 1.30258 A31 2.04191 0.00000 0.00000 -0.00059 -0.00059 2.04133 A32 2.09387 0.00001 0.00000 0.00028 0.00028 2.09416 A33 2.09535 0.00000 0.00000 -0.00005 -0.00005 2.09531 A34 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 1.43999 -0.00001 0.00000 -0.00017 -0.00017 1.43982 D2 -2.13069 -0.00003 0.00000 -0.00053 -0.00053 -2.13122 D3 -2.80339 0.00002 0.00000 0.00054 0.00054 -2.80285 D4 0.57783 0.00003 0.00000 0.00071 0.00071 0.57854 D5 -0.11439 0.00000 0.00000 0.00015 0.00015 -0.11424 D6 -3.01636 0.00000 0.00000 0.00032 0.00032 -3.01604 D7 1.89109 0.00000 0.00000 0.00023 0.00023 1.89132 D8 -1.01087 0.00001 0.00000 0.00040 0.00040 -1.01048 D9 0.92010 0.00000 0.00000 0.00009 0.00009 0.92019 D10 -1.09036 0.00000 0.00000 0.00008 0.00008 -1.09027 D11 3.05929 -0.00001 0.00000 -0.00019 -0.00019 3.05910 D12 -1.27561 0.00000 0.00000 0.00006 0.00006 -1.27555 D13 2.99712 0.00001 0.00000 0.00006 0.00006 2.99718 D14 0.86357 0.00000 0.00000 -0.00021 -0.00021 0.86336 D15 -2.19526 -0.00001 0.00000 -0.00005 -0.00005 -2.19531 D16 2.90370 -0.00001 0.00000 -0.00017 -0.00017 2.90353 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.90365 0.00001 0.00000 0.00012 0.00012 -2.90353 D20 -0.57783 -0.00003 0.00000 -0.00071 -0.00071 -0.57854 D21 3.01641 -0.00001 0.00000 -0.00037 -0.00037 3.01604 D22 1.01090 -0.00001 0.00000 -0.00042 -0.00042 1.01048 D23 2.80340 -0.00002 0.00000 -0.00055 -0.00055 2.80285 D24 0.11445 0.00000 0.00000 -0.00020 -0.00020 0.11424 D25 -1.89106 0.00000 0.00000 -0.00026 -0.00026 -1.89132 D26 -0.86377 0.00000 0.00000 0.00041 0.00041 -0.86336 D27 -2.99731 -0.00001 0.00000 0.00013 0.00013 -2.99717 D28 1.27542 0.00000 0.00000 0.00013 0.00013 1.27555 D29 -3.05950 0.00001 0.00000 0.00040 0.00040 -3.05910 D30 1.09015 0.00000 0.00000 0.00012 0.00012 1.09027 D31 -0.92030 0.00000 0.00000 0.00012 0.00012 -0.92019 D32 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D33 0.43947 0.00001 0.00000 -0.00002 -0.00002 0.43945 D34 1.78926 0.00001 0.00000 -0.00006 -0.00006 1.78920 D35 -1.80178 0.00001 0.00000 0.00060 0.00060 -1.80118 D36 -0.43930 -0.00001 0.00000 -0.00016 -0.00016 -0.43945 D37 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D38 1.34985 0.00000 0.00000 -0.00011 -0.00011 1.34975 D39 -2.24118 0.00000 0.00000 0.00055 0.00055 -2.24063 D40 1.80191 -0.00001 0.00000 -0.00074 -0.00074 1.80118 D41 2.24128 0.00000 0.00000 -0.00065 -0.00065 2.24063 D42 -2.69212 -0.00001 0.00000 -0.00069 -0.00069 -2.69281 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -1.78909 -0.00001 0.00000 -0.00012 -0.00012 -1.78920 D45 -1.34972 0.00000 0.00000 -0.00003 -0.00003 -1.34975 D46 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D47 2.69222 0.00001 0.00000 0.00059 0.00059 2.69281 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.081890D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2721 -DE/DX = 0.0 ! ! R5 R(2,11) 2.4247 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3798 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4072 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R11 R(8,9) 1.084 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R13 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R14 R(9,14) 2.4246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4951 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6531 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0323 -DE/DX = 0.0 ! ! A4 A(3,1,11) 104.4858 -DE/DX = 0.0 ! ! A5 A(4,1,11) 102.2453 -DE/DX = 0.0 ! ! A6 A(1,2,13) 85.2382 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6644 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0324 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.916 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9163 -DE/DX = 0.0 ! ! A11 A(4,6,8) 122.0315 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.665 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6518 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0329 -DE/DX = 0.0 ! ! A15 A(6,8,14) 102.245 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4949 -DE/DX = 0.0 ! ! A17 A(10,8,14) 104.4868 -DE/DX = 0.0 ! ! A18 A(1,11,12) 91.3301 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.787 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.1178 -DE/DX = 0.0 ! ! A21 A(2,11,12) 116.9877 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.9008 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.1608 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.0559 -DE/DX = 0.0 ! ! A25 A(13,11,14) 119.9697 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.1178 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.785 -DE/DX = 0.0 ! ! A28 A(8,14,16) 91.3339 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.8958 -DE/DX = 0.0 ! ! A30 A(9,14,15) 74.6408 -DE/DX = 0.0 ! ! A31 A(9,14,16) 116.9931 -DE/DX = 0.0 ! ! A32 A(11,14,15) 119.9701 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.055 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.1606 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 82.5055 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.0793 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -160.6222 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.1075 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -6.5543 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -172.8247 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 108.3515 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -57.9189 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 52.7181 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -62.4728 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 175.2841 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -73.0869 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 171.7222 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 49.4791 -DE/DX = 0.0 ! ! D15 D(1,2,11,13) -125.7793 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.3696 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0014 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.367 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.1071 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 172.8274 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 57.9203 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.6228 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 6.5573 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -108.3498 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -49.4903 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -171.733 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 73.0764 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -175.2963 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 62.461 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -52.7296 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.006 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 25.1799 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.5168 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -103.2343 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -25.17 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0039 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 77.3408 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -128.4103 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 103.242 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.4158 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -154.2472 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0017 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.5071 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -77.3332 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0037 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 154.2526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H10|XJ1213|09-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.447029,1.437183,0.489783|H,0.12 6565,1.06814,1.457323|H,0.394265,2.517566,0.379325|C,1.322568,0.703568 ,-0.290056|H,1.870103,1.213421,-1.08147|C,1.322541,-0.703634,-0.29003| H,1.870071,-1.213542,-1.081411|C,0.446945,-1.437168,0.489824|H,0.12648 5,-1.06804,1.457332|H,0.394152,-2.517559,0.379456|C,-1.57646,0.69306,- 0.22732|H,-1.47387,1.23612,-1.160065|H,-2.075496,1.235654,0.570527|C,- 1.576446,-0.693022,-0.227396|H,-2.075521,-1.23572,0.570356|H,-1.473817 ,-1.235963,-1.160208||Version=EM64W-G09RevD.01|State=1-A|HF=-234.54389 64|RMSD=3.121e-009|RMSF=2.634e-005|ZeroPoint=0.1405744|Thermal=0.14699 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Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 12:31:06 2016.