Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts2_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g* geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=2,75=-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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 0.45295 1.42066 0.4955 H 0.10345 1.03768 1.43071 H 0.37105 2.48546 0.38131 C 1.29073 0.70717 -0.29262 H 1.81544 1.20782 -1.08545 C 1.29144 -0.70627 -0.29229 H 1.81728 -1.20684 -1.08443 C 0.45382 -1.42046 0.49539 H 0.10215 -1.03771 1.42979 H 0.3739 -2.48551 0.3818 C -1.55567 0.67773 -0.22949 H -1.41194 1.2244 -1.13812 H -2.01457 1.22397 0.57227 C -1.55513 -0.6787 -0.22988 H -2.01383 -1.22565 0.5715 H -1.41175 -1.2244 -1.13913 Add virtual bond connecting atoms C11 and C1 Dist= 4.27D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.49D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.33D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.48D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0693 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3535 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.261 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3746 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.293 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4134 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0692 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.261 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3728 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0701 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0732 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3564 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0701 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0325 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.5172 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5232 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.9394 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 100.9504 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 86.8692 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.0963 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.823 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.7661 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.7705 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.8347 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.0809 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.5474 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.5114 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 100.9568 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.0184 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 103.0191 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.1455 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 88.4571 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.1668 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 114.9848 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.7143 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.5794 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.7014 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6209 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.1675 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 88.4552 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.2096 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.7073 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 72.4893 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 115.0613 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6148 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6807 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.5852 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 79.3191 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -119.9625 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -164.4399 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 28.9484 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -4.7637 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -171.3753 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 107.4981 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -59.1136 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 53.2431 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -62.3748 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 175.6142 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -71.8732 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 172.5089 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 50.4979 calculate D2E/DX2 analytically ! ! D15 D(11,2,12,1) -163.2705 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.8292 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0464 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0473 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.7356 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -28.892 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.42 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.0598 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 164.4928 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 4.8049 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -107.5554 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -50.5181 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -172.5218 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 71.8567 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -175.6559 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 62.3404 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -53.2811 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.02 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 25.2068 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 99.9547 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -100.8891 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -25.1558 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.031 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 74.7789 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -126.0649 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 100.8578 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 126.0446 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -159.2074 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0513 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -99.9196 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -74.7328 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0152 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 159.1713 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.452952 1.420657 0.495501 2 1 0 0.103452 1.037684 1.430708 3 1 0 0.371049 2.485463 0.381307 4 6 0 1.290733 0.707171 -0.292616 5 1 0 1.815438 1.207815 -1.085448 6 6 0 1.291435 -0.706269 -0.292287 7 1 0 1.817275 -1.206837 -1.084427 8 6 0 0.453823 -1.420461 0.495395 9 1 0 0.102154 -1.037714 1.429791 10 1 0 0.373905 -2.485510 0.381800 11 6 0 -1.555673 0.677732 -0.229492 12 1 0 -1.411942 1.224398 -1.138120 13 1 0 -2.014569 1.223969 0.572271 14 6 0 -1.555133 -0.678699 -0.229875 15 1 0 -2.013831 -1.225650 0.571499 16 1 0 -1.411751 -1.224403 -1.139132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069314 0.000000 3 H 1.074039 1.808013 0.000000 4 C 1.353539 2.118661 2.112419 0.000000 5 H 2.097872 3.048095 2.422812 1.074496 0.000000 6 C 2.418155 2.724223 3.389394 1.413440 2.137148 7 H 3.355782 3.781663 4.227650 2.137204 2.414653 8 C 2.841118 2.653309 3.908466 2.418305 3.355726 9 H 2.653214 2.075399 3.685702 2.724708 3.782086 10 H 3.908620 3.685953 4.970973 3.389487 4.227468 11 C 2.261001 2.374558 2.711683 2.847258 3.518243 12 H 2.486979 2.988337 2.660451 2.878690 3.227853 13 H 2.476538 2.292952 2.705366 3.455450 4.173397 14 C 2.994307 2.907648 3.754416 3.165996 3.956222 15 H 3.618526 3.216180 4.415448 3.924619 4.830168 16 H 3.625670 3.743923 4.387849 3.427972 4.041450 6 7 8 9 10 6 C 0.000000 7 H 1.074505 0.000000 8 C 1.353554 2.097731 0.000000 9 H 2.118914 3.048202 1.069234 0.000000 10 H 2.112334 2.422425 1.074067 1.807829 0.000000 11 C 3.166295 3.957183 2.994319 2.905919 3.755402 12 H 3.427996 4.042479 3.625566 3.742166 4.388943 13 H 3.924658 4.830786 3.618270 3.214198 4.416030 14 C 2.847386 3.518853 2.261002 2.372759 2.712913 15 H 3.455527 4.173706 2.476501 2.291152 2.706384 16 H 2.879727 3.229538 2.488068 2.987662 2.663116 11 12 13 14 15 11 C 0.000000 12 H 1.070097 0.000000 13 H 1.073212 1.813448 0.000000 14 C 1.356431 2.113573 2.115341 0.000000 15 H 2.115268 3.047589 2.449619 1.073200 0.000000 16 H 2.113357 2.448802 3.047428 1.070093 1.813493 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 0.452952 1.420657 0.495501 2 1 0 0.103452 1.037684 1.430708 3 1 0 0.371049 2.485463 0.381307 4 6 0 1.290733 0.707171 -0.292616 5 1 0 1.815438 1.207815 -1.085448 6 6 0 1.291435 -0.706269 -0.292287 7 1 0 1.817275 -1.206837 -1.084427 8 6 0 0.453823 -1.420461 0.495395 9 1 0 0.102154 -1.037714 1.429791 10 1 0 0.373905 -2.485510 0.381800 11 6 0 -1.555673 0.677732 -0.229492 12 1 0 -1.411942 1.224398 -1.138120 13 1 0 -2.014569 1.223969 0.572271 14 6 0 -1.555133 -0.678699 -0.229875 15 1 0 -2.013831 -1.225650 0.571499 16 1 0 -1.411751 -1.224403 -1.139132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4224138 3.5752034 2.3267027 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1867439818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604648570 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 8.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 1.13D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-12 2.54D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 302 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16941 -11.16897 -11.15766 -11.15742 -11.15741 Alpha occ. eigenvalues -- -11.15709 -1.09814 -1.01788 -0.98417 -0.84625 Alpha occ. eigenvalues -- -0.79178 -0.71454 -0.67718 -0.64133 -0.59985 Alpha occ. eigenvalues -- -0.57062 -0.56954 -0.51597 -0.49693 -0.48175 Alpha occ. eigenvalues -- -0.47609 -0.30603 -0.30443 Alpha virt. eigenvalues -- 0.13955 0.17928 0.26534 0.27916 0.31770 Alpha virt. eigenvalues -- 0.32504 0.33214 0.33564 0.35431 0.39491 Alpha virt. eigenvalues -- 0.39757 0.43645 0.44650 0.50381 0.54249 Alpha virt. eigenvalues -- 0.59925 0.67199 0.83221 0.88639 0.92609 Alpha virt. eigenvalues -- 0.97205 1.00176 1.00963 1.02999 1.05944 Alpha virt. eigenvalues -- 1.08586 1.08596 1.10556 1.12317 1.18358 Alpha virt. eigenvalues -- 1.19936 1.30687 1.32319 1.33381 1.33844 Alpha virt. eigenvalues -- 1.37523 1.38400 1.40213 1.42736 1.44230 Alpha virt. eigenvalues -- 1.47802 1.53227 1.58490 1.64333 1.67533 Alpha virt. eigenvalues -- 1.77299 1.87433 1.91602 2.20440 2.28620 Alpha virt. eigenvalues -- 2.74544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307133 0.402814 0.392190 0.491794 -0.039715 -0.100026 2 H 0.402814 0.460959 -0.023896 -0.053881 0.001959 -0.000049 3 H 0.392190 -0.023896 0.467226 -0.046773 -0.002534 0.003224 4 C 0.491794 -0.053881 -0.046773 5.232333 0.405825 0.399358 5 H -0.039715 0.001959 -0.002534 0.405825 0.451075 -0.038266 6 C -0.100026 -0.000049 0.003224 0.399358 -0.038266 5.232276 7 H 0.002388 0.000050 -0.000044 -0.038248 -0.001416 0.405835 8 C -0.025891 0.000066 0.000147 -0.099946 0.002386 0.491815 9 H 0.000070 0.004025 -0.000037 -0.000036 0.000050 -0.053823 10 H 0.000148 -0.000037 0.000000 0.003224 -0.000044 -0.046784 11 C 0.014496 -0.016103 -0.003452 -0.025586 0.000495 -0.020474 12 H -0.007785 0.000560 -0.000278 -0.003326 0.000092 0.000544 13 H -0.009192 -0.001879 -0.000065 0.000437 -0.000006 0.000077 14 C -0.014768 -0.004499 0.000352 -0.020517 -0.000026 -0.025548 15 H 0.000911 0.000149 -0.000007 0.000078 0.000000 0.000437 16 H 0.000623 0.000009 -0.000009 0.000544 0.000004 -0.003321 7 8 9 10 11 12 1 C 0.002388 -0.025891 0.000070 0.000148 0.014496 -0.007785 2 H 0.000050 0.000066 0.004025 -0.000037 -0.016103 0.000560 3 H -0.000044 0.000147 -0.000037 0.000000 -0.003452 -0.000278 4 C -0.038248 -0.099946 -0.000036 0.003224 -0.025586 -0.003326 5 H -0.001416 0.002386 0.000050 -0.000044 0.000495 0.000092 6 C 0.405835 0.491815 -0.053823 -0.046784 -0.020474 0.000544 7 H 0.451080 -0.039744 0.001958 -0.002537 -0.000026 0.000004 8 C -0.039744 5.307018 0.402826 0.392192 -0.014780 0.000622 9 H 0.001958 0.402826 0.460944 -0.023910 -0.004514 0.000009 10 H -0.002537 0.392192 -0.023910 0.467282 0.000351 -0.000009 11 C -0.000026 -0.014780 -0.004514 0.000351 5.336831 0.398250 12 H 0.000004 0.000622 0.000009 -0.000009 0.398250 0.458527 13 H 0.000000 0.000911 0.000150 -0.000007 0.394854 -0.024309 14 C 0.000492 0.014512 -0.016171 -0.003432 0.475714 -0.046578 15 H -0.000006 -0.009215 -0.001888 -0.000063 -0.050334 0.002180 16 H 0.000091 -0.007758 0.000561 -0.000275 -0.046609 -0.002358 13 14 15 16 1 C -0.009192 -0.014768 0.000911 0.000623 2 H -0.001879 -0.004499 0.000149 0.000009 3 H -0.000065 0.000352 -0.000007 -0.000009 4 C 0.000437 -0.020517 0.000078 0.000544 5 H -0.000006 -0.000026 0.000000 0.000004 6 C 0.000077 -0.025548 0.000437 -0.003321 7 H 0.000000 0.000492 -0.000006 0.000091 8 C 0.000911 0.014512 -0.009215 -0.007758 9 H 0.000150 -0.016171 -0.001888 0.000561 10 H -0.000007 -0.003432 -0.000063 -0.000275 11 C 0.394854 0.475714 -0.050334 -0.046609 12 H -0.024309 -0.046578 0.002180 -0.002358 13 H 0.477571 -0.050324 -0.002298 0.002181 14 C -0.050324 5.336819 0.394863 0.398246 15 H -0.002298 0.394863 0.477582 -0.024297 16 H 0.002181 0.398246 -0.024297 0.458518 Mulliken charges: 1 1 C -0.415189 2 H 0.229754 3 H 0.213957 4 C -0.245278 5 H 0.220121 6 C -0.245278 7 H 0.220122 8 C -0.415159 9 H 0.229786 10 H 0.213901 11 C -0.439114 12 H 0.223856 13 H 0.211899 14 C -0.439135 15 H 0.211907 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028521 4 C -0.025157 6 C -0.025156 8 C 0.028528 11 C -0.003359 14 C -0.003378 APT charges: 1 1 C -0.885104 2 H 0.358171 3 H 0.551048 4 C -0.533657 5 H 0.543195 6 C -0.533944 7 H 0.543303 8 C -0.885019 9 H 0.357933 10 H 0.551237 11 C -0.935633 12 H 0.422409 13 H 0.479824 14 C -0.936277 15 H 0.479820 16 H 0.422695 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024115 4 C 0.009538 6 C 0.009359 8 C 0.024151 11 C -0.033400 14 C -0.033762 Electronic spatial extent (au): = 601.4066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4657 Y= 0.0002 Z= 0.0706 Tot= 0.4711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0248 YY= -35.6915 ZZ= -37.3874 XY= -0.0038 XZ= -3.4376 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3236 YY= 3.0097 ZZ= 1.3139 XY= -0.0038 XZ= -3.4376 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0531 YYY= -0.0014 ZZZ= 0.2836 XYY= -2.0026 XXY= -0.0085 XXZ= -2.3338 XZZ= -1.1429 YZZ= 0.0027 YYZ= -1.1223 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.8169 YYYY= -302.0289 ZZZZ= -99.4311 XXXY= -0.0175 XXXZ= -21.4859 YYYX= -0.0336 YYYZ= -0.0194 ZZZX= -5.2031 ZZZY= 0.0022 XXYY= -120.9092 XXZZ= -81.2191 YYZZ= -69.8085 XXYZ= 0.0024 YYXZ= -5.8693 ZZXY= 0.0074 N-N= 2.271867439818D+02 E-N=-9.927514542747D+02 KE= 2.312895248311D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.842 -0.009 72.088 -11.462 -0.005 42.197 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 0.011768910 0.004399568 0.004252465 2 1 -0.000013831 0.000003826 0.000014772 3 1 0.000020819 0.000006559 0.000011463 4 6 0.000053825 -0.000076046 -0.000018907 5 1 0.000001533 0.000012134 0.000001437 6 6 0.000056327 0.000049854 -0.000030353 7 1 0.000004285 0.000004413 0.000002874 8 6 0.011769153 -0.004413707 0.004242751 9 1 0.000067670 0.000022400 0.000075455 10 1 -0.000017037 0.000010614 -0.000016415 11 6 -0.011761958 -0.004341583 -0.004206657 12 1 -0.000032920 0.000005629 -0.000016965 13 1 -0.000029650 -0.000000620 -0.000011394 14 6 -0.011888210 0.004380769 -0.004289738 15 1 -0.000035947 -0.000009498 -0.000018215 16 1 0.000037031 -0.000054312 0.000007428 ------------------------------------------------------------------- Cartesian Forces: Max 0.011888210 RMS 0.003834574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010819288 RMS 0.001654182 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 --- -0.03693 0.00224 0.00847 0.01352 0.01452 Eigenvalues --- 0.01693 0.02044 0.02139 0.02332 0.02466 Eigenvalues --- 0.02541 0.02748 0.02926 0.03447 0.03663 Eigenvalues --- 0.04453 0.05735 0.05834 0.06308 0.07578 Eigenvalues --- 0.07709 0.08345 0.09593 0.11741 0.13153 Eigenvalues --- 0.14604 0.14944 0.19149 0.34082 0.35686 Eigenvalues --- 0.36853 0.38378 0.39383 0.39418 0.39753 Eigenvalues --- 0.39785 0.39824 0.40636 0.40774 0.54448 Eigenvalues --- 0.54772 0.58301 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 -0.54649 -0.50723 -0.23219 0.19727 -0.19118 A6 D47 D3 D42 R5 1 -0.16774 -0.16444 0.15978 0.15968 -0.13798 RFO step: Lambda0=4.701364129D-03 Lambda=-1.41040610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01891082 RMS(Int)= 0.00106655 Iteration 2 RMS(Cart)= 0.00079577 RMS(Int)= 0.00067724 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00067724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02071 -0.00004 0.00000 0.00217 0.00261 2.02332 R2 2.02964 0.00000 0.00000 0.00049 0.00049 2.03013 R3 2.55782 0.00050 0.00000 0.03079 0.03083 2.58865 R4 4.27267 0.00973 0.00000 -0.12439 -0.12453 4.14814 R5 4.48726 0.00248 0.00000 0.00577 0.00555 4.49281 R6 4.33305 0.00127 0.00000 0.09274 0.09283 4.42588 R7 2.03050 0.00001 0.00000 -0.00008 -0.00008 2.03043 R8 2.67102 0.00061 0.00000 -0.03891 -0.03877 2.63225 R9 2.03052 0.00000 0.00000 -0.00010 -0.00010 2.03042 R10 2.55785 0.00031 0.00000 0.03071 0.03081 2.58866 R11 2.02056 -0.00048 0.00000 0.00258 0.00307 2.02363 R12 2.02969 -0.00001 0.00000 0.00045 0.00045 2.03014 R13 4.27268 0.01082 0.00000 -0.12425 -0.12418 4.14849 R14 4.48387 0.00236 0.00000 0.01395 0.01366 4.49753 R15 2.02219 0.00001 0.00000 0.00126 0.00125 2.02344 R16 2.02808 -0.00082 0.00000 0.00071 0.00070 2.02878 R17 2.56328 -0.00060 0.00000 0.03639 0.03625 2.59953 R18 2.02805 0.00001 0.00000 0.00100 0.00100 2.02906 R19 2.02218 0.00003 0.00000 0.00128 0.00128 2.02347 A1 2.00770 0.00010 0.00000 -0.00706 -0.00857 1.99913 A2 2.12088 0.00047 0.00000 -0.01076 -0.01261 2.10827 A3 2.10353 -0.00025 0.00000 -0.01011 -0.01073 2.09279 A4 1.79663 0.00009 0.00000 0.00619 0.00620 1.80283 A5 1.76192 0.00201 0.00000 0.01627 0.01645 1.77837 A6 1.51615 0.00330 0.00000 -0.05829 -0.05804 1.45812 A7 2.07862 -0.00008 0.00000 -0.00351 -0.00343 2.07519 A8 2.12621 0.00013 0.00000 -0.00866 -0.00887 2.11735 A9 2.05541 0.00002 0.00000 0.01004 0.01012 2.06553 A10 2.05548 0.00011 0.00000 0.00997 0.01003 2.06551 A11 2.12642 -0.00008 0.00000 -0.00897 -0.00913 2.11729 A12 2.07835 0.00003 0.00000 -0.00320 -0.00315 2.07520 A13 2.12140 0.00077 0.00000 -0.01114 -0.01273 2.10867 A14 2.10332 -0.00007 0.00000 -0.00954 -0.01013 2.09319 A15 1.76203 0.00209 0.00000 0.01556 0.01569 1.77772 A16 2.00745 -0.00014 0.00000 -0.00750 -0.00931 1.99814 A17 1.79802 -0.00021 0.00000 0.00365 0.00365 1.80167 A18 1.55588 0.00046 0.00000 0.05254 0.05325 1.60913 A19 1.54387 -0.00062 0.00000 0.04723 0.04745 1.59132 A20 1.90532 -0.00031 0.00000 0.00020 0.00011 1.90543 A21 2.00686 -0.00007 0.00000 0.05538 0.05531 2.06217 A22 1.72289 0.00026 0.00000 -0.00239 -0.00195 1.72094 A23 2.01724 -0.00013 0.00000 -0.00695 -0.00976 2.00748 A24 2.10664 -0.00046 0.00000 -0.01281 -0.01445 2.09218 A25 2.10523 0.00075 0.00000 -0.01458 -0.01572 2.08951 A26 1.90533 -0.00092 0.00000 -0.00009 -0.00025 1.90508 A27 1.54383 0.00018 0.00000 0.04775 0.04800 1.59184 A28 1.55700 0.00060 0.00000 0.05243 0.05318 1.61018 A29 1.72277 -0.00009 0.00000 -0.00314 -0.00254 1.72023 A30 1.26518 0.00024 0.00000 0.04507 0.04527 1.31045 A31 2.00820 -0.00010 0.00000 0.05496 0.05477 2.06297 A32 2.10513 0.00048 0.00000 -0.01470 -0.01589 2.08924 A33 2.10628 -0.00036 0.00000 -0.01255 -0.01411 2.09217 A34 2.01734 -0.00005 0.00000 -0.00725 -0.01012 2.00722 D1 1.38438 -0.00092 0.00000 0.03955 0.03952 1.42390 D2 -2.09374 0.00007 0.00000 -0.05121 -0.05090 -2.14464 D3 -2.87002 -0.00133 0.00000 0.08026 0.08016 -2.78986 D4 0.50525 -0.00170 0.00000 0.08962 0.08940 0.59465 D5 -0.08314 -0.00022 0.00000 -0.01485 -0.01467 -0.09781 D6 -2.99106 -0.00059 0.00000 -0.00549 -0.00543 -2.99649 D7 1.87620 0.00123 0.00000 -0.00004 -0.00014 1.87606 D8 -1.03173 0.00086 0.00000 0.00932 0.00911 -1.02262 D9 0.92927 0.00009 0.00000 -0.00945 -0.00911 0.92015 D10 -1.08865 0.00022 0.00000 0.00084 0.00001 -1.08863 D11 3.06505 -0.00028 0.00000 -0.00210 -0.00240 3.06264 D12 -1.25442 -0.00051 0.00000 -0.00758 -0.00680 -1.26123 D13 3.01085 -0.00038 0.00000 0.00272 0.00232 3.01317 D14 0.88136 -0.00089 0.00000 -0.00022 -0.00009 0.88126 D15 -2.84961 0.00008 0.00000 0.01956 0.01988 -2.82973 D16 2.91172 0.00034 0.00000 -0.01284 -0.01281 2.89891 D17 0.00081 0.00003 0.00000 -0.00159 -0.00159 -0.00078 D18 0.00083 -0.00001 0.00000 -0.00191 -0.00190 -0.00107 D19 -2.91009 -0.00032 0.00000 0.00934 0.00932 -2.90076 D20 -0.50426 0.00206 0.00000 -0.09173 -0.09145 -0.59571 D21 2.99184 0.00023 0.00000 0.00438 0.00431 2.99615 D22 1.03079 -0.00098 0.00000 -0.00701 -0.00679 1.02400 D23 2.87094 0.00174 0.00000 -0.08201 -0.08185 2.78909 D24 0.08386 -0.00010 0.00000 0.01411 0.01391 0.09777 D25 -1.87720 -0.00131 0.00000 0.00272 0.00281 -1.87438 D26 -0.88171 0.00101 0.00000 -0.00169 -0.00180 -0.88351 D27 -3.01107 0.00060 0.00000 -0.00464 -0.00418 -3.01525 D28 1.25414 0.00068 0.00000 0.00588 0.00519 1.25933 D29 -3.06577 0.00030 0.00000 0.00085 0.00122 -3.06456 D30 1.08804 -0.00012 0.00000 -0.00211 -0.00116 1.08688 D31 -0.92993 -0.00004 0.00000 0.00841 0.00821 -0.92172 D32 0.00035 -0.00014 0.00000 0.00077 0.00080 0.00115 D33 0.43994 -0.00054 0.00000 0.00300 0.00238 0.44232 D34 1.74454 -0.00031 0.00000 0.05362 0.05310 1.79764 D35 -1.76085 -0.00010 0.00000 -0.05901 -0.05897 -1.81981 D36 -0.43905 0.00017 0.00000 -0.00226 -0.00161 -0.44066 D37 0.00054 -0.00023 0.00000 -0.00003 -0.00003 0.00051 D38 1.30514 0.00000 0.00000 0.05058 0.05069 1.35583 D39 -2.20025 0.00021 0.00000 -0.06205 -0.06138 -2.26163 D40 1.76030 0.00002 0.00000 0.06078 0.06073 1.82103 D41 2.19989 -0.00038 0.00000 0.06301 0.06231 2.26220 D42 -2.77869 -0.00016 0.00000 0.11362 0.11303 -2.66566 D43 -0.00089 0.00005 0.00000 0.00099 0.00097 0.00007 D44 -1.74393 0.00050 0.00000 -0.05167 -0.05114 -1.79506 D45 -1.30433 0.00010 0.00000 -0.04944 -0.04956 -1.35389 D46 0.00026 0.00033 0.00000 0.00117 0.00116 0.00143 D47 2.77806 0.00053 0.00000 -0.11146 -0.11090 2.66716 Item Value Threshold Converged? Maximum Force 0.010819 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.065846 0.001800 NO RMS Displacement 0.018975 0.001200 NO Predicted change in Energy= 1.881302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426886 1.408736 0.488743 2 1 0 0.131892 1.042709 1.450716 3 1 0 0.352115 2.474336 0.374625 4 6 0 1.294726 0.696929 -0.296550 5 1 0 1.823566 1.207173 -1.080407 6 6 0 1.294991 -0.695997 -0.296549 7 1 0 1.823189 -1.206028 -1.080977 8 6 0 0.428000 -1.408069 0.489449 9 1 0 0.134087 -1.042868 1.452250 10 1 0 0.352981 -2.473679 0.375520 11 6 0 -1.521036 0.687172 -0.220780 12 1 0 -1.428667 1.221098 -1.144315 13 1 0 -2.027955 1.218677 0.562235 14 6 0 -1.520289 -0.688441 -0.221598 15 1 0 -2.027898 -1.221244 0.560291 16 1 0 -1.427273 -1.221159 -1.145780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070696 0.000000 3 H 1.074298 1.804446 0.000000 4 C 1.369855 2.127131 2.120888 0.000000 5 H 2.110350 3.048835 2.426518 1.074455 0.000000 6 C 2.408359 2.725588 3.374981 1.392925 2.125060 7 H 3.354203 3.785072 4.222312 2.125051 2.413202 8 C 2.816806 2.649156 3.884844 2.408324 3.354333 9 H 2.650366 2.085578 3.685042 2.726220 3.785681 10 H 3.884769 3.683735 4.948015 3.375102 4.222679 11 C 2.195103 2.377494 2.656531 2.816798 3.492237 12 H 2.478944 3.033374 2.654990 2.900056 3.252890 13 H 2.463284 2.342073 2.697519 3.471303 4.187197 14 C 2.948598 2.919455 3.723511 3.138340 3.938563 15 H 3.598316 3.253157 4.399573 3.931081 4.839719 16 H 3.609145 3.781255 4.374305 3.436500 4.058206 6 7 8 9 10 6 C 0.000000 7 H 1.074454 0.000000 8 C 1.369859 2.110358 0.000000 9 H 2.127514 3.049086 1.070861 0.000000 10 H 2.121135 2.426898 1.074305 1.804018 0.000000 11 C 3.138296 3.938018 2.948423 2.920873 3.722699 12 H 3.436898 4.058265 3.609559 3.782842 4.374419 13 H 3.930071 4.838456 3.596778 3.252866 4.397410 14 C 2.816287 3.490741 2.195287 2.379989 2.655705 15 H 3.471549 4.186271 2.464012 2.345547 2.696538 16 H 2.899605 3.251143 2.480110 3.036346 2.655648 11 12 13 14 15 11 C 0.000000 12 H 1.070760 0.000000 13 H 1.073582 1.808720 0.000000 14 C 1.375613 2.122767 2.123492 0.000000 15 H 2.123448 3.038057 2.439922 1.073730 0.000000 16 H 2.122768 2.442258 3.038246 1.070772 1.808709 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 0.422085 1.408345 0.492013 2 1 0 0.120474 1.042519 1.452009 3 1 0 0.348940 2.474011 0.377457 4 6 0 1.294483 0.695859 -0.287594 5 1 0 1.828882 1.205703 -1.067933 6 6 0 1.293605 -0.697066 -0.287658 7 1 0 1.826529 -1.207498 -1.068621 8 6 0 0.420883 -1.408460 0.492591 9 1 0 0.120948 -1.043058 1.453457 10 1 0 0.345740 -2.474003 0.378121 11 6 0 -1.521723 0.688410 -0.230332 12 1 0 -1.422848 1.222299 -1.153215 13 1 0 -2.033342 1.220298 0.549359 14 6 0 -1.522100 -0.687203 -0.231211 15 1 0 -2.035274 -1.219622 0.547299 16 1 0 -1.423449 -1.219958 -1.154787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4631948 3.6458314 2.3668110 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9466434037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000010 0.003320 0.000392 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603251294 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003678838 0.001223800 0.000907780 2 1 0.000419261 0.000022022 0.000399423 3 1 0.000168666 0.000091342 0.000112064 4 6 0.001404056 -0.002528520 -0.001988320 5 1 0.000324951 -0.000050480 0.000164718 6 6 0.001392469 0.002525340 -0.001945667 7 1 0.000352369 0.000044462 0.000186250 8 6 -0.003803233 -0.001331199 0.000958462 9 1 0.000369291 0.000066361 0.000247481 10 1 0.000237824 -0.000095613 0.000049722 11 6 0.001924209 0.004338038 0.000536705 12 1 -0.000122559 0.000071739 -0.000197032 13 1 -0.000436312 -0.000028017 0.000038464 14 6 0.001837549 -0.004341042 0.000712208 15 1 -0.000316168 0.000055990 0.000008069 16 1 -0.000073537 -0.000064222 -0.000190326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341042 RMS 0.001474228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003934437 RMS 0.000643985 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05142 0.00224 0.00870 0.01352 0.01458 Eigenvalues --- 0.01715 0.02042 0.02140 0.02331 0.02464 Eigenvalues --- 0.02548 0.02760 0.03023 0.03440 0.03680 Eigenvalues --- 0.04453 0.05784 0.05827 0.06356 0.07579 Eigenvalues --- 0.07701 0.08336 0.09580 0.11724 0.13159 Eigenvalues --- 0.14598 0.14941 0.19143 0.34042 0.35652 Eigenvalues --- 0.36772 0.38318 0.39382 0.39405 0.39752 Eigenvalues --- 0.39782 0.39824 0.40635 0.40774 0.54350 Eigenvalues --- 0.54764 0.58034 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.54749 -0.50837 -0.22680 -0.19527 0.19224 A6 D3 D47 D42 R5 1 -0.16972 0.16366 -0.15900 0.15450 -0.13055 RFO step: Lambda0=2.068283515D-04 Lambda=-9.96693706D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501333 RMS(Int)= 0.00002525 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02332 0.00016 0.00000 0.00018 0.00018 2.02350 R2 2.03013 0.00007 0.00000 -0.00001 -0.00001 2.03012 R3 2.58865 0.00305 0.00000 -0.00031 -0.00030 2.58835 R4 4.14814 -0.00143 0.00000 0.03124 0.03123 4.17938 R5 4.49281 -0.00019 0.00000 0.01599 0.01600 4.50881 R6 4.42588 0.00009 0.00000 0.01078 0.01078 4.43666 R7 2.03043 0.00002 0.00000 0.00004 0.00004 2.03046 R8 2.63225 -0.00079 0.00000 0.00347 0.00348 2.63573 R9 2.03042 0.00002 0.00000 0.00004 0.00004 2.03046 R10 2.58866 0.00306 0.00000 -0.00032 -0.00031 2.58835 R11 2.02363 0.00017 0.00000 -0.00019 -0.00018 2.02346 R12 2.03014 0.00007 0.00000 -0.00003 -0.00003 2.03012 R13 4.14849 -0.00151 0.00000 0.03133 0.03133 4.17982 R14 4.49753 -0.00005 0.00000 0.01058 0.01057 4.50810 R15 2.02344 0.00019 0.00000 0.00009 0.00009 2.02353 R16 2.02878 0.00034 0.00000 0.00038 0.00038 2.02916 R17 2.59953 0.00393 0.00000 -0.00023 -0.00024 2.59929 R18 2.02906 0.00013 0.00000 0.00011 0.00011 2.02916 R19 2.02347 0.00019 0.00000 0.00006 0.00006 2.02352 A1 1.99913 -0.00007 0.00000 0.00195 0.00195 2.00108 A2 2.10827 -0.00016 0.00000 0.00096 0.00091 2.10918 A3 2.09279 0.00013 0.00000 0.00110 0.00110 2.09389 A4 1.80283 0.00012 0.00000 0.00313 0.00313 1.80596 A5 1.77837 -0.00041 0.00000 -0.00589 -0.00588 1.77248 A6 1.45812 -0.00051 0.00000 0.00634 0.00635 1.46447 A7 2.07519 0.00005 0.00000 0.00031 0.00030 2.07549 A8 2.11735 0.00019 0.00000 0.00330 0.00329 2.12064 A9 2.06553 -0.00020 0.00000 -0.00154 -0.00155 2.06397 A10 2.06551 -0.00022 0.00000 -0.00151 -0.00153 2.06398 A11 2.11729 0.00023 0.00000 0.00335 0.00334 2.12063 A12 2.07520 0.00003 0.00000 0.00033 0.00031 2.07551 A13 2.10867 -0.00034 0.00000 0.00027 0.00024 2.10891 A14 2.09319 0.00005 0.00000 0.00064 0.00064 2.09383 A15 1.77772 -0.00045 0.00000 -0.00521 -0.00520 1.77252 A16 1.99814 0.00009 0.00000 0.00331 0.00328 2.00143 A17 1.80167 0.00027 0.00000 0.00479 0.00478 1.80645 A18 1.60913 0.00000 0.00000 -0.00879 -0.00878 1.60035 A19 1.59132 0.00016 0.00000 -0.00353 -0.00352 1.58779 A20 1.90543 0.00000 0.00000 -0.00054 -0.00054 1.90490 A21 2.06217 0.00008 0.00000 -0.01027 -0.01026 2.05191 A22 1.72094 -0.00006 0.00000 -0.00028 -0.00027 1.72067 A23 2.00748 0.00006 0.00000 0.00282 0.00279 2.01026 A24 2.09218 0.00000 0.00000 0.00224 0.00219 2.09438 A25 2.08951 -0.00012 0.00000 0.00082 0.00081 2.09032 A26 1.90508 0.00009 0.00000 -0.00008 -0.00009 1.90499 A27 1.59184 0.00008 0.00000 -0.00384 -0.00383 1.58800 A28 1.61018 -0.00003 0.00000 -0.01021 -0.01019 1.59999 A29 1.72023 -0.00004 0.00000 0.00052 0.00054 1.72077 A30 1.31045 0.00011 0.00000 -0.00279 -0.00280 1.30764 A31 2.06297 0.00006 0.00000 -0.01136 -0.01137 2.05160 A32 2.08924 -0.00009 0.00000 0.00107 0.00106 2.09029 A33 2.09217 -0.00002 0.00000 0.00221 0.00217 2.09433 A34 2.00722 0.00005 0.00000 0.00319 0.00314 2.01036 D1 1.42390 0.00030 0.00000 0.00146 0.00145 1.42535 D2 -2.14464 0.00009 0.00000 0.01149 0.01149 -2.13316 D3 -2.78986 0.00036 0.00000 -0.00530 -0.00530 -2.79515 D4 0.59465 0.00019 0.00000 -0.01496 -0.01497 0.57968 D5 -0.09781 0.00008 0.00000 0.00547 0.00547 -0.09234 D6 -2.99649 -0.00009 0.00000 -0.00420 -0.00421 -3.00070 D7 1.87606 0.00000 0.00000 0.00568 0.00568 1.88174 D8 -1.02262 -0.00017 0.00000 -0.00398 -0.00399 -1.02662 D9 0.92015 0.00000 0.00000 0.00253 0.00254 0.92269 D10 -1.08863 -0.00007 0.00000 0.00025 0.00024 -1.08840 D11 3.06264 0.00000 0.00000 0.00098 0.00098 3.06362 D12 -1.26123 -0.00001 0.00000 0.00255 0.00257 -1.25866 D13 3.01317 -0.00008 0.00000 0.00027 0.00027 3.01344 D14 0.88126 -0.00002 0.00000 0.00100 0.00101 0.88227 D15 -2.82973 0.00002 0.00000 -0.00665 -0.00661 -2.83634 D16 2.89891 0.00022 0.00000 0.01128 0.01128 2.91020 D17 -0.00078 -0.00001 0.00000 0.00101 0.00102 0.00024 D18 -0.00107 0.00002 0.00000 0.00143 0.00143 0.00036 D19 -2.90076 -0.00021 0.00000 -0.00884 -0.00884 -2.90960 D20 -0.59571 -0.00027 0.00000 0.01623 0.01624 -0.57947 D21 2.99615 0.00022 0.00000 0.00461 0.00463 3.00078 D22 1.02400 0.00017 0.00000 0.00207 0.00209 1.02609 D23 2.78909 -0.00047 0.00000 0.00616 0.00615 2.79524 D24 0.09777 0.00002 0.00000 -0.00546 -0.00546 0.09231 D25 -1.87438 -0.00003 0.00000 -0.00801 -0.00800 -1.88238 D26 -0.88351 0.00000 0.00000 0.00170 0.00170 -0.88181 D27 -3.01525 0.00004 0.00000 0.00218 0.00219 -3.01306 D28 1.25933 -0.00001 0.00000 -0.00038 -0.00039 1.25894 D29 -3.06456 0.00003 0.00000 0.00124 0.00125 -3.06331 D30 1.08688 0.00007 0.00000 0.00172 0.00174 1.08862 D31 -0.92172 0.00002 0.00000 -0.00084 -0.00084 -0.92256 D32 0.00115 0.00002 0.00000 -0.00136 -0.00136 -0.00021 D33 0.44232 0.00004 0.00000 -0.00279 -0.00279 0.43953 D34 1.79764 0.00014 0.00000 -0.00569 -0.00569 1.79194 D35 -1.81981 0.00001 0.00000 0.01043 0.01044 -1.80937 D36 -0.44066 -0.00004 0.00000 0.00078 0.00078 -0.43988 D37 0.00051 -0.00002 0.00000 -0.00065 -0.00066 -0.00015 D38 1.35583 0.00008 0.00000 -0.00356 -0.00356 1.35227 D39 -2.26163 -0.00005 0.00000 0.01257 0.01258 -2.24904 D40 1.82103 0.00002 0.00000 -0.01166 -0.01167 1.80937 D41 2.26220 0.00004 0.00000 -0.01309 -0.01310 2.24910 D42 -2.66566 0.00014 0.00000 -0.01599 -0.01600 -2.68166 D43 0.00007 0.00001 0.00000 0.00013 0.00013 0.00020 D44 -1.79506 -0.00012 0.00000 0.00301 0.00301 -1.79205 D45 -1.35389 -0.00010 0.00000 0.00158 0.00158 -1.35232 D46 0.00143 0.00000 0.00000 -0.00132 -0.00132 0.00010 D47 2.66716 -0.00013 0.00000 0.01480 0.01481 2.68197 Item Value Threshold Converged? Maximum Force 0.003934 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.019737 0.001800 NO RMS Displacement 0.005012 0.001200 NO Predicted change in Energy= 5.392139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432502 1.413108 0.491203 2 1 0 0.131897 1.044076 1.450394 3 1 0 0.361311 2.479127 0.378770 4 6 0 1.293415 0.697778 -0.298222 5 1 0 1.825061 1.206724 -1.081051 6 6 0 1.294030 -0.696990 -0.298268 7 1 0 1.826399 -1.205425 -1.080938 8 6 0 0.433554 -1.413123 0.490909 9 1 0 0.132420 -1.044100 1.449909 10 1 0 0.363425 -2.479202 0.378394 11 6 0 -1.530646 0.687332 -0.223369 12 1 0 -1.428726 1.222724 -1.145104 13 1 0 -2.033866 1.220313 0.561305 14 6 0 -1.530278 -0.688155 -0.223337 15 1 0 -2.033302 -1.221348 0.561323 16 1 0 -1.427880 -1.223494 -1.145044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070792 0.000000 3 H 1.074294 1.805653 0.000000 4 C 1.369694 2.127606 2.121401 0.000000 5 H 2.110402 3.049832 2.427478 1.074474 0.000000 6 C 2.412055 2.727578 3.378767 1.394768 2.125764 7 H 3.357274 3.786718 4.225299 2.125770 2.412149 8 C 2.826230 2.655077 3.894535 2.412051 3.357223 9 H 2.654625 2.088176 3.689561 2.727271 3.786423 10 H 3.894556 3.690024 4.958329 3.378741 4.225211 11 C 2.211631 2.385958 2.674435 2.825073 3.502307 12 H 2.485541 3.033821 2.665515 2.898764 3.254457 13 H 2.474884 2.347779 2.711974 3.476007 4.193904 14 C 2.962832 2.926572 3.737956 3.146372 3.947725 15 H 3.609080 3.257403 4.411463 3.935594 4.845604 16 H 3.618009 3.782998 4.385501 3.437127 4.060995 6 7 8 9 10 6 C 0.000000 7 H 1.074474 0.000000 8 C 1.369695 2.110416 0.000000 9 H 2.127427 3.049717 1.070766 0.000000 10 H 2.121361 2.427437 1.074291 1.805831 0.000000 11 C 3.146546 3.948127 2.963138 2.926346 3.738524 12 H 3.437417 4.061510 3.618330 3.782823 4.386013 13 H 3.935709 4.845906 3.609446 3.257295 4.412128 14 C 2.825315 3.502902 2.211868 2.385584 2.675077 15 H 3.476346 4.194587 2.475301 2.347626 2.712925 16 H 2.898798 3.254960 2.485405 3.033232 2.665791 11 12 13 14 15 11 C 0.000000 12 H 1.070807 0.000000 13 H 1.073783 1.810533 0.000000 14 C 1.375487 2.124011 2.124033 0.000000 15 H 2.124020 3.041527 2.441661 1.073787 0.000000 16 H 2.123982 2.446218 3.041551 1.070802 1.810587 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 0.428062 1.413269 0.494136 2 1 0 0.122726 1.044202 1.451818 3 1 0 0.357149 2.479263 0.381291 4 6 0 1.293139 0.698134 -0.290903 5 1 0 1.828586 1.207187 -1.071068 6 6 0 1.294133 -0.696633 -0.290875 7 1 0 1.830579 -1.204962 -1.070826 8 6 0 0.429884 -1.412961 0.493990 9 1 0 0.123818 -1.043973 1.451440 10 1 0 0.360613 -2.479065 0.381177 11 6 0 -1.531261 0.686924 -0.230287 12 1 0 -1.424841 1.222298 -1.151524 13 1 0 -2.038575 1.219807 0.551812 14 6 0 -1.530519 -0.688563 -0.230184 15 1 0 -2.037347 -1.221854 0.551956 16 1 0 -1.423331 -1.223919 -1.151336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434558 3.6212559 2.3528141 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5125412535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 -0.000961 -0.000521 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603210387 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537801 -0.000014146 0.000068558 2 1 -0.000029465 -0.000026749 -0.000054145 3 1 -0.000053104 -0.000014842 -0.000043252 4 6 -0.000069164 0.000315159 0.000173108 5 1 -0.000041133 0.000006055 -0.000023645 6 6 -0.000076049 -0.000319684 0.000155766 7 1 -0.000052375 -0.000003712 -0.000033200 8 6 0.000568679 0.000069609 0.000071231 9 1 -0.000033424 -0.000012191 -0.000026298 10 1 -0.000076202 0.000018678 -0.000026454 11 6 -0.000433248 -0.000381469 -0.000148815 12 1 0.000042583 -0.000011465 0.000031996 13 1 0.000061123 0.000004031 0.000001931 14 6 -0.000445410 0.000375505 -0.000177115 15 1 0.000079888 -0.000011754 0.000000635 16 1 0.000019500 0.000006975 0.000029700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568679 RMS 0.000185901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316603 RMS 0.000071996 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06165 0.00227 0.00894 0.01352 0.01460 Eigenvalues --- 0.01710 0.02068 0.02139 0.02334 0.02480 Eigenvalues --- 0.02548 0.02761 0.03032 0.03465 0.03679 Eigenvalues --- 0.04456 0.05825 0.05844 0.06377 0.07585 Eigenvalues --- 0.07704 0.08339 0.09583 0.11730 0.13183 Eigenvalues --- 0.14603 0.14943 0.19145 0.34052 0.35661 Eigenvalues --- 0.36785 0.38329 0.39382 0.39407 0.39752 Eigenvalues --- 0.39782 0.39824 0.40635 0.40773 0.54358 Eigenvalues --- 0.54766 0.58050 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.55058 -0.51352 -0.22141 -0.19170 0.18710 A6 D3 D47 D42 R5 1 -0.16837 0.15995 -0.15463 0.15246 -0.13693 RFO step: Lambda0=5.073674120D-06 Lambda=-1.45428643D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079912 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 -0.00003 0.00000 -0.00001 -0.00001 2.02350 R2 2.03012 -0.00001 0.00000 -0.00001 -0.00001 2.03011 R3 2.58835 -0.00023 0.00000 0.00056 0.00056 2.58890 R4 4.17938 0.00031 0.00000 -0.00397 -0.00397 4.17541 R5 4.50881 0.00007 0.00000 -0.00077 -0.00077 4.50804 R6 4.43666 0.00001 0.00000 0.00063 0.00063 4.43729 R7 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R8 2.63573 0.00017 0.00000 -0.00059 -0.00059 2.63514 R9 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R10 2.58835 -0.00023 0.00000 0.00055 0.00055 2.58890 R11 2.02346 -0.00004 0.00000 0.00005 0.00005 2.02350 R12 2.03012 -0.00001 0.00000 0.00000 0.00000 2.03011 R13 4.17982 0.00032 0.00000 -0.00441 -0.00441 4.17542 R14 4.50810 0.00005 0.00000 0.00008 0.00008 4.50818 R15 2.02353 -0.00003 0.00000 -0.00002 -0.00002 2.02351 R16 2.02916 -0.00006 0.00000 -0.00003 -0.00003 2.02912 R17 2.59929 -0.00030 0.00000 0.00069 0.00069 2.59999 R18 2.02916 -0.00003 0.00000 -0.00004 -0.00004 2.02912 R19 2.02352 -0.00003 0.00000 -0.00001 -0.00001 2.02352 A1 2.00108 0.00003 0.00000 -0.00003 -0.00003 2.00105 A2 2.10918 0.00002 0.00000 -0.00040 -0.00040 2.10878 A3 2.09389 -0.00002 0.00000 -0.00016 -0.00016 2.09374 A4 1.80596 -0.00003 0.00000 -0.00080 -0.00080 1.80515 A5 1.77248 0.00008 0.00000 0.00072 0.00072 1.77320 A6 1.46447 0.00010 0.00000 -0.00146 -0.00146 1.46301 A7 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07548 A8 2.12064 -0.00004 0.00000 -0.00056 -0.00056 2.12007 A9 2.06397 0.00003 0.00000 0.00029 0.00029 2.06426 A10 2.06398 0.00003 0.00000 0.00028 0.00027 2.06426 A11 2.12063 -0.00004 0.00000 -0.00055 -0.00055 2.12008 A12 2.07551 0.00000 0.00000 -0.00003 -0.00003 2.07547 A13 2.10891 0.00005 0.00000 -0.00013 -0.00013 2.10878 A14 2.09383 0.00000 0.00000 -0.00008 -0.00008 2.09375 A15 1.77252 0.00009 0.00000 0.00064 0.00064 1.77315 A16 2.00143 -0.00001 0.00000 -0.00038 -0.00038 2.00105 A17 1.80645 -0.00008 0.00000 -0.00134 -0.00134 1.80511 A18 1.60035 0.00000 0.00000 0.00122 0.00122 1.60157 A19 1.58779 -0.00003 0.00000 0.00076 0.00076 1.58855 A20 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A21 2.05191 -0.00002 0.00000 0.00133 0.00133 2.05324 A22 1.72067 0.00000 0.00000 -0.00007 -0.00007 1.72061 A23 2.01026 -0.00001 0.00000 -0.00025 -0.00025 2.01001 A24 2.09438 0.00001 0.00000 -0.00039 -0.00039 2.09398 A25 2.09032 0.00002 0.00000 -0.00022 -0.00022 2.09010 A26 1.90499 -0.00003 0.00000 -0.00011 -0.00011 1.90488 A27 1.58800 -0.00002 0.00000 0.00049 0.00049 1.58849 A28 1.59999 0.00001 0.00000 0.00164 0.00164 1.60163 A29 1.72077 -0.00001 0.00000 -0.00026 -0.00026 1.72050 A30 1.30764 -0.00002 0.00000 0.00052 0.00052 1.30817 A31 2.05160 -0.00001 0.00000 0.00171 0.00171 2.05331 A32 2.09029 0.00002 0.00000 -0.00018 -0.00018 2.09012 A33 2.09433 0.00001 0.00000 -0.00037 -0.00037 2.09397 A34 2.01036 -0.00001 0.00000 -0.00034 -0.00034 2.01002 D1 1.42535 -0.00007 0.00000 -0.00023 -0.00023 1.42511 D2 -2.13316 -0.00002 0.00000 -0.00173 -0.00173 -2.13489 D3 -2.79515 -0.00007 0.00000 0.00118 0.00118 -2.79397 D4 0.57968 -0.00004 0.00000 0.00257 0.00257 0.58224 D5 -0.09234 0.00000 0.00000 -0.00037 -0.00037 -0.09272 D6 -3.00070 0.00003 0.00000 0.00102 0.00102 -2.99968 D7 1.88174 0.00001 0.00000 -0.00093 -0.00093 1.88081 D8 -1.02662 0.00003 0.00000 0.00046 0.00045 -1.02616 D9 0.92269 0.00000 0.00000 -0.00037 -0.00037 0.92232 D10 -1.08840 0.00001 0.00000 -0.00019 -0.00019 -1.08859 D11 3.06362 0.00000 0.00000 -0.00027 -0.00027 3.06335 D12 -1.25866 0.00000 0.00000 -0.00017 -0.00017 -1.25883 D13 3.01344 0.00001 0.00000 0.00001 0.00001 3.01344 D14 0.88227 0.00000 0.00000 -0.00007 -0.00007 0.88220 D15 -2.83634 -0.00002 0.00000 0.00045 0.00045 -2.83589 D16 2.91020 -0.00004 0.00000 -0.00180 -0.00180 2.90839 D17 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00002 D18 0.00036 -0.00001 0.00000 -0.00039 -0.00039 -0.00003 D19 -2.90960 0.00003 0.00000 0.00116 0.00116 -2.90844 D20 -0.57947 0.00005 0.00000 -0.00276 -0.00276 -0.58223 D21 3.00078 -0.00005 0.00000 -0.00111 -0.00111 2.99967 D22 1.02609 -0.00002 0.00000 0.00014 0.00014 1.02623 D23 2.79524 0.00008 0.00000 -0.00124 -0.00124 2.79400 D24 0.09231 -0.00003 0.00000 0.00040 0.00040 0.09271 D25 -1.88238 0.00001 0.00000 0.00165 0.00166 -1.88073 D26 -0.88181 0.00000 0.00000 -0.00062 -0.00062 -0.88244 D27 -3.01306 -0.00001 0.00000 -0.00061 -0.00061 -3.01367 D28 1.25894 0.00000 0.00000 -0.00034 -0.00035 1.25859 D29 -3.06331 -0.00001 0.00000 -0.00025 -0.00025 -3.06356 D30 1.08862 -0.00002 0.00000 -0.00024 -0.00024 1.08838 D31 -0.92256 0.00000 0.00000 0.00003 0.00003 -0.92254 D32 -0.00021 0.00000 0.00000 0.00034 0.00034 0.00013 D33 0.43953 -0.00002 0.00000 0.00034 0.00034 0.43987 D34 1.79194 -0.00004 0.00000 0.00079 0.00079 1.79274 D35 -1.80937 0.00000 0.00000 -0.00146 -0.00146 -1.81083 D36 -0.43988 0.00001 0.00000 0.00022 0.00022 -0.43966 D37 -0.00015 0.00000 0.00000 0.00022 0.00022 0.00007 D38 1.35227 -0.00002 0.00000 0.00067 0.00067 1.35294 D39 -2.24904 0.00002 0.00000 -0.00158 -0.00158 -2.25063 D40 1.80937 0.00000 0.00000 0.00168 0.00168 1.81104 D41 2.24910 -0.00002 0.00000 0.00168 0.00168 2.25078 D42 -2.68166 -0.00004 0.00000 0.00213 0.00213 -2.67953 D43 0.00020 0.00000 0.00000 -0.00013 -0.00013 0.00008 D44 -1.79205 0.00003 0.00000 -0.00050 -0.00050 -1.79255 D45 -1.35232 0.00002 0.00000 -0.00050 -0.00050 -1.35282 D46 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D47 2.68197 0.00003 0.00000 -0.00231 -0.00231 2.67967 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003843 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy= 1.809903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431769 1.412588 0.491060 2 1 0 0.132522 1.043858 1.450788 3 1 0 0.359789 2.478506 0.378206 4 6 0 1.293763 0.697661 -0.298064 5 1 0 1.824949 1.206814 -1.081065 6 6 0 1.294215 -0.696792 -0.298111 7 1 0 1.825707 -1.205547 -1.081163 8 6 0 0.432701 -1.412331 0.490981 9 1 0 0.133218 -1.043855 1.450736 10 1 0 0.361392 -2.478287 0.378055 11 6 0 -1.529392 0.687424 -0.223087 12 1 0 -1.428660 1.222591 -1.145073 13 1 0 -2.033438 1.220031 0.561287 14 6 0 -1.528902 -0.688429 -0.223254 15 1 0 -2.032603 -1.221602 0.560953 16 1 0 -1.427714 -1.223284 -1.145372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.369989 2.127632 2.121569 0.000000 5 H 2.110657 3.049778 2.427625 1.074470 0.000000 6 C 2.411657 2.727278 3.378324 1.394454 2.125656 7 H 3.357020 3.786486 4.225035 2.125655 2.412361 8 C 2.824919 2.654092 3.893154 2.411657 3.357023 9 H 2.654095 2.087713 3.688995 2.727278 3.786486 10 H 3.893152 3.688989 4.956793 3.378328 4.225045 11 C 2.209529 2.385553 2.671804 2.824169 3.501071 12 H 2.484799 3.034424 2.663879 2.899062 3.254276 13 H 2.473712 2.348112 2.710132 3.475862 4.193404 14 C 2.961207 2.926357 3.736092 3.145517 3.946657 15 H 3.607904 3.257588 4.409959 3.935250 4.845011 16 H 3.617098 3.783426 4.384028 3.437207 4.060705 6 7 8 9 10 6 C 0.000000 7 H 1.074470 0.000000 8 C 1.369988 2.110654 0.000000 9 H 2.127635 3.049783 1.070792 0.000000 10 H 2.121576 2.427634 1.074290 1.805631 0.000000 11 C 3.145543 3.946686 2.961196 2.926309 3.736063 12 H 3.437356 4.060892 3.617202 3.783446 4.384142 13 H 3.935231 4.845004 3.607785 3.257406 4.409800 14 C 2.824121 3.500974 2.209537 2.385627 2.671774 15 H 3.475792 4.193251 2.473661 2.348210 2.709966 16 H 2.898955 3.254103 2.484861 3.034548 2.663975 11 12 13 14 15 11 C 0.000000 12 H 1.070798 0.000000 13 H 1.073766 1.810366 0.000000 14 C 1.375853 2.124098 2.124212 0.000000 15 H 2.124223 3.041274 2.441633 1.073764 0.000000 16 H 2.124088 2.445874 3.041277 1.070798 1.810369 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 0.427936 1.412471 0.493989 2 1 0 0.123594 1.043886 1.452170 3 1 0 0.356893 2.478408 0.380713 4 6 0 1.293776 0.697223 -0.290621 5 1 0 1.829183 1.206164 -1.070880 6 6 0 1.293769 -0.697230 -0.290600 7 1 0 1.829148 -1.206198 -1.070861 8 6 0 0.427940 -1.412448 0.494047 9 1 0 0.123605 -1.043826 1.452219 10 1 0 0.356866 -2.478386 0.380804 11 6 0 -1.529734 0.687918 -0.230285 12 1 0 -1.424045 1.223006 -1.151762 13 1 0 -2.037665 1.220728 0.551439 14 6 0 -1.529695 -0.687936 -0.230386 15 1 0 -2.037631 -1.220906 0.551224 16 1 0 -1.423902 -1.222868 -1.151940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455450 3.6240936 2.3545817 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5558524095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000112 0.000294 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208566 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012201 0.000015762 0.000017652 2 1 -0.000000576 -0.000000454 -0.000001712 3 1 0.000000932 0.000000425 0.000000084 4 6 0.000011205 -0.000015550 -0.000016671 5 1 0.000001082 -0.000000113 0.000000442 6 6 0.000012544 0.000015401 -0.000016496 7 1 0.000002413 -0.000000042 0.000001362 8 6 -0.000016581 -0.000015934 0.000015017 9 1 -0.000001842 0.000000615 -0.000004165 10 1 0.000003139 -0.000000608 -0.000000030 11 6 -0.000007290 0.000031605 0.000001185 12 1 0.000004514 -0.000001019 0.000000043 13 1 0.000001275 -0.000000854 -0.000000436 14 6 -0.000003302 -0.000030059 0.000002190 15 1 0.000000715 0.000001514 0.000000664 16 1 0.000003976 -0.000000687 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031605 RMS 0.000010039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030913 RMS 0.000004808 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06253 0.00230 0.00869 0.01351 0.01460 Eigenvalues --- 0.01705 0.02090 0.02138 0.02338 0.02472 Eigenvalues --- 0.02547 0.02759 0.03015 0.03487 0.03674 Eigenvalues --- 0.04458 0.05827 0.05883 0.06374 0.07586 Eigenvalues --- 0.07704 0.08338 0.09583 0.11729 0.13207 Eigenvalues --- 0.14607 0.14944 0.19145 0.34050 0.35659 Eigenvalues --- 0.36828 0.38345 0.39382 0.39413 0.39752 Eigenvalues --- 0.39784 0.39824 0.40635 0.40773 0.54389 Eigenvalues --- 0.54766 0.58127 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.55124 -0.51403 -0.22066 -0.18908 0.18624 A6 D3 D47 D42 R5 1 -0.16664 0.15733 -0.15292 0.15099 -0.14081 RFO step: Lambda0=6.939898309D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.58890 0.00003 0.00000 0.00004 0.00004 2.58894 R4 4.17541 0.00000 0.00000 0.00005 0.00005 4.17545 R5 4.50804 0.00000 0.00000 0.00003 0.00003 4.50807 R6 4.43729 0.00000 0.00000 0.00008 0.00008 4.43737 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R8 2.63514 0.00000 0.00000 -0.00001 -0.00001 2.63513 R9 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.58890 0.00003 0.00000 0.00004 0.00004 2.58894 R11 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R12 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R13 4.17542 0.00000 0.00000 0.00005 0.00005 4.17547 R14 4.50818 0.00000 0.00000 -0.00012 -0.00012 4.50806 R15 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R16 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 R17 2.59999 0.00003 0.00000 0.00004 0.00004 2.60003 R18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R19 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 A1 2.00105 0.00000 0.00000 0.00001 0.00001 2.00106 A2 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A3 2.09374 0.00000 0.00000 0.00000 0.00000 2.09373 A4 1.80515 0.00000 0.00000 0.00001 0.00001 1.80517 A5 1.77320 0.00000 0.00000 -0.00003 -0.00003 1.77318 A6 1.46301 0.00000 0.00000 -0.00003 -0.00003 1.46298 A7 2.07548 0.00000 0.00000 0.00000 0.00000 2.07547 A8 2.12007 0.00000 0.00000 0.00001 0.00001 2.12008 A9 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A10 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A11 2.12008 0.00000 0.00000 0.00001 0.00001 2.12008 A12 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A13 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A14 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A15 1.77315 0.00000 0.00000 0.00002 0.00002 1.77317 A16 2.00105 0.00000 0.00000 0.00002 0.00002 2.00106 A17 1.80511 0.00000 0.00000 0.00006 0.00006 1.80517 A18 1.60157 0.00000 0.00000 -0.00002 -0.00002 1.60155 A19 1.58855 0.00000 0.00000 -0.00001 -0.00001 1.58854 A20 1.90490 0.00000 0.00000 -0.00001 -0.00001 1.90489 A21 2.05324 0.00000 0.00000 -0.00001 -0.00001 2.05323 A22 1.72061 0.00000 0.00000 -0.00004 -0.00004 1.72056 A23 2.01001 0.00000 0.00000 0.00002 0.00002 2.01004 A24 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A25 2.09010 0.00000 0.00000 0.00001 0.00001 2.09010 A26 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A27 1.58849 0.00000 0.00000 0.00005 0.00005 1.58855 A28 1.60163 0.00000 0.00000 -0.00008 -0.00008 1.60154 A29 1.72050 0.00000 0.00000 0.00004 0.00004 1.72054 A30 1.30817 0.00000 0.00000 0.00001 0.00001 1.30818 A31 2.05331 0.00000 0.00000 -0.00008 -0.00008 2.05323 A32 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09010 A33 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A34 2.01002 0.00000 0.00000 0.00002 0.00002 2.01004 D1 1.42511 0.00000 0.00000 -0.00001 -0.00001 1.42510 D2 -2.13489 0.00000 0.00000 0.00001 0.00001 -2.13488 D3 -2.79397 0.00000 0.00000 -0.00001 -0.00001 -2.79398 D4 0.58224 0.00000 0.00000 -0.00006 -0.00006 0.58219 D5 -0.09272 0.00000 0.00000 0.00002 0.00002 -0.09269 D6 -2.99968 0.00000 0.00000 -0.00003 -0.00003 -2.99971 D7 1.88081 0.00000 0.00000 0.00002 0.00002 1.88082 D8 -1.02616 0.00000 0.00000 -0.00003 -0.00003 -1.02619 D9 0.92232 0.00000 0.00000 0.00011 0.00011 0.92243 D10 -1.08859 0.00000 0.00000 0.00009 0.00009 -1.08850 D11 3.06335 0.00000 0.00000 0.00009 0.00009 3.06344 D12 -1.25883 0.00000 0.00000 0.00012 0.00012 -1.25871 D13 3.01344 0.00000 0.00000 0.00010 0.00010 3.01354 D14 0.88220 0.00000 0.00000 0.00010 0.00010 0.88229 D15 -2.83589 0.00000 0.00000 -0.00017 -0.00017 -2.83606 D16 2.90839 0.00000 0.00000 0.00009 0.00009 2.90848 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D19 -2.90844 0.00000 0.00000 -0.00003 -0.00003 -2.90847 D20 -0.58223 0.00000 0.00000 0.00005 0.00005 -0.58217 D21 2.99967 0.00000 0.00000 0.00005 0.00005 2.99972 D22 1.02623 0.00000 0.00000 -0.00004 -0.00004 1.02619 D23 2.79400 0.00000 0.00000 -0.00001 -0.00001 2.79399 D24 0.09271 0.00000 0.00000 -0.00002 -0.00002 0.09270 D25 -1.88073 0.00000 0.00000 -0.00010 -0.00010 -1.88083 D26 -0.88244 0.00000 0.00000 0.00011 0.00011 -0.88232 D27 -3.01367 0.00000 0.00000 0.00010 0.00010 -3.01357 D28 1.25859 0.00000 0.00000 0.00008 0.00008 1.25868 D29 -3.06356 0.00000 0.00000 0.00010 0.00010 -3.06347 D30 1.08838 0.00000 0.00000 0.00009 0.00009 1.08847 D31 -0.92254 0.00000 0.00000 0.00007 0.00007 -0.92247 D32 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D33 0.43987 0.00000 0.00000 -0.00009 -0.00009 0.43978 D34 1.79274 0.00000 0.00000 -0.00005 -0.00005 1.79269 D35 -1.81083 0.00000 0.00000 -0.00002 -0.00002 -1.81085 D36 -0.43966 0.00000 0.00000 -0.00009 -0.00009 -0.43975 D37 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D38 1.35294 0.00000 0.00000 -0.00003 -0.00003 1.35292 D39 -2.25063 0.00000 0.00000 0.00001 0.00001 -2.25062 D40 1.81104 0.00000 0.00000 -0.00015 -0.00015 1.81089 D41 2.25078 0.00000 0.00000 -0.00013 -0.00013 2.25066 D42 -2.67953 0.00000 0.00000 -0.00009 -0.00009 -2.67962 D43 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D44 -1.79255 0.00000 0.00000 -0.00010 -0.00010 -1.79265 D45 -1.35282 0.00000 0.00000 -0.00007 -0.00007 -1.35289 D46 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D47 2.67967 0.00000 0.00000 0.00000 0.00000 2.67967 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.263605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2095 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3856 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3481 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3945 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R10 R(6,8) 1.37 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R13 R(8,14) 2.2095 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3856 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0738 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6516 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.824 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9623 -DE/DX = 0.0 ! ! A4 A(3,1,11) 103.4276 -DE/DX = 0.0 ! ! A5 A(4,1,11) 101.5971 -DE/DX = 0.0 ! ! A6 A(1,2,13) 83.8244 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.916 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.4713 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.2734 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2733 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.4714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.9159 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.8242 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.963 -DE/DX = 0.0 ! ! A15 A(6,8,14) 101.5942 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.6515 -DE/DX = 0.0 ! ! A17 A(10,8,14) 103.4252 -DE/DX = 0.0 ! ! A18 A(1,11,12) 91.7632 -DE/DX = 0.0 ! ! A19 A(1,11,13) 91.0175 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.1426 -DE/DX = 0.0 ! ! A21 A(2,11,12) 117.6422 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.5835 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.1652 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9765 -DE/DX = 0.0 ! ! A25 A(13,11,14) 119.7537 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.1416 -DE/DX = 0.0 ! ! A27 A(8,14,15) 91.014 -DE/DX = 0.0 ! ! A28 A(8,14,16) 91.7665 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.5776 -DE/DX = 0.0 ! ! A30 A(9,14,15) 74.9524 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.6462 -DE/DX = 0.0 ! ! A32 A(11,14,15) 119.7549 -DE/DX = 0.0 ! ! A33 A(11,14,16) 119.9755 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.1655 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 81.653 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.3201 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -160.0829 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.3602 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -5.3123 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -171.8692 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 107.7622 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -58.7947 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 52.8453 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -62.3715 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 175.517 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -72.1256 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 172.6576 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 50.5461 -DE/DX = 0.0 ! ! D15 D(11,2,12,1) -162.4844 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.6386 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0011 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0018 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.6415 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.3591 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 171.8683 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 58.7986 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.0846 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 5.312 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -107.7577 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -50.5598 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -172.6708 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 72.112 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -175.5293 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 62.3597 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -52.8574 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0075 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 25.2026 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.7164 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -103.7532 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -25.1909 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0043 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 77.518 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -128.9515 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 103.7652 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.9603 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -153.5259 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0045 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.7058 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -77.5107 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0031 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 153.5335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431769 1.412588 0.491060 2 1 0 0.132522 1.043858 1.450788 3 1 0 0.359789 2.478506 0.378206 4 6 0 1.293763 0.697661 -0.298064 5 1 0 1.824949 1.206814 -1.081065 6 6 0 1.294215 -0.696792 -0.298111 7 1 0 1.825707 -1.205547 -1.081163 8 6 0 0.432701 -1.412331 0.490981 9 1 0 0.133218 -1.043855 1.450736 10 1 0 0.361392 -2.478287 0.378055 11 6 0 -1.529392 0.687424 -0.223087 12 1 0 -1.428660 1.222591 -1.145073 13 1 0 -2.033438 1.220031 0.561287 14 6 0 -1.528902 -0.688429 -0.223254 15 1 0 -2.032603 -1.221602 0.560953 16 1 0 -1.427714 -1.223284 -1.145372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.369989 2.127632 2.121569 0.000000 5 H 2.110657 3.049778 2.427625 1.074470 0.000000 6 C 2.411657 2.727278 3.378324 1.394454 2.125656 7 H 3.357020 3.786486 4.225035 2.125655 2.412361 8 C 2.824919 2.654092 3.893154 2.411657 3.357023 9 H 2.654095 2.087713 3.688995 2.727278 3.786486 10 H 3.893152 3.688989 4.956793 3.378328 4.225045 11 C 2.209529 2.385553 2.671804 2.824169 3.501071 12 H 2.484799 3.034424 2.663879 2.899062 3.254276 13 H 2.473712 2.348112 2.710132 3.475862 4.193404 14 C 2.961207 2.926357 3.736092 3.145517 3.946657 15 H 3.607904 3.257588 4.409959 3.935250 4.845011 16 H 3.617098 3.783426 4.384028 3.437207 4.060705 6 7 8 9 10 6 C 0.000000 7 H 1.074470 0.000000 8 C 1.369988 2.110654 0.000000 9 H 2.127635 3.049783 1.070792 0.000000 10 H 2.121576 2.427634 1.074290 1.805631 0.000000 11 C 3.145543 3.946686 2.961196 2.926309 3.736063 12 H 3.437356 4.060892 3.617202 3.783446 4.384142 13 H 3.935231 4.845004 3.607785 3.257406 4.409800 14 C 2.824121 3.500974 2.209537 2.385627 2.671774 15 H 3.475792 4.193251 2.473661 2.348210 2.709966 16 H 2.898955 3.254103 2.484861 3.034548 2.663975 11 12 13 14 15 11 C 0.000000 12 H 1.070798 0.000000 13 H 1.073766 1.810366 0.000000 14 C 1.375853 2.124098 2.124212 0.000000 15 H 2.124223 3.041274 2.441633 1.073764 0.000000 16 H 2.124088 2.445874 3.041277 1.070798 1.810369 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 0.427936 1.412471 0.493989 2 1 0 0.123594 1.043886 1.452170 3 1 0 0.356893 2.478408 0.380713 4 6 0 1.293776 0.697223 -0.290621 5 1 0 1.829183 1.206164 -1.070880 6 6 0 1.293769 -0.697230 -0.290600 7 1 0 1.829148 -1.206198 -1.070861 8 6 0 0.427940 -1.412448 0.494047 9 1 0 0.123605 -1.043826 1.452219 10 1 0 0.356866 -2.478386 0.380804 11 6 0 -1.529734 0.687918 -0.230285 12 1 0 -1.424045 1.223006 -1.151762 13 1 0 -2.037665 1.220728 0.551439 14 6 0 -1.529695 -0.687936 -0.230386 15 1 0 -2.037631 -1.220906 0.551224 16 1 0 -1.423902 -1.222868 -1.151940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455450 3.6240936 2.3545817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01491 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17295 0.26625 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53396 Alpha virt. eigenvalues -- 0.60226 0.66368 0.83946 0.88184 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08641 1.10663 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31992 1.32448 1.33317 Alpha virt. eigenvalues -- 1.37293 1.38083 1.39956 1.42614 1.44080 Alpha virt. eigenvalues -- 1.47232 1.52605 1.57273 1.63116 1.67554 Alpha virt. eigenvalues -- 1.78624 1.88041 1.92908 2.21316 2.29889 Alpha virt. eigenvalues -- 2.77297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308000 0.400321 0.391035 0.464828 -0.038995 -0.101941 2 H 0.400321 0.464871 -0.024172 -0.053651 0.001903 0.000359 3 H 0.391035 -0.024172 0.470320 -0.046106 -0.002546 0.003348 4 C 0.464828 -0.053651 -0.046106 5.237741 0.406086 0.426748 5 H -0.038995 0.001903 -0.002546 0.406086 0.451170 -0.038915 6 C -0.101941 0.000359 0.003348 0.426748 -0.038915 5.237739 7 H 0.002420 0.000042 -0.000044 -0.038915 -0.001634 0.406086 8 C -0.029687 -0.000046 0.000195 -0.101941 0.002420 0.464829 9 H -0.000046 0.004265 -0.000035 0.000359 0.000042 -0.053651 10 H 0.000195 -0.000035 -0.000001 0.003348 -0.000044 -0.046105 11 C 0.057162 -0.018155 -0.005135 -0.028686 0.000679 -0.023494 12 H -0.010061 0.000590 -0.000223 -0.003434 0.000067 0.000717 13 H -0.010773 -0.001611 -0.000034 0.000491 -0.000006 0.000116 14 C -0.016157 -0.004677 0.000407 -0.023495 -0.000030 -0.028689 15 H 0.001090 0.000160 -0.000009 0.000116 0.000001 0.000491 16 H 0.000841 0.000012 -0.000011 0.000717 0.000006 -0.003434 7 8 9 10 11 12 1 C 0.002420 -0.029687 -0.000046 0.000195 0.057162 -0.010061 2 H 0.000042 -0.000046 0.004265 -0.000035 -0.018155 0.000590 3 H -0.000044 0.000195 -0.000035 -0.000001 -0.005135 -0.000223 4 C -0.038915 -0.101941 0.000359 0.003348 -0.028686 -0.003434 5 H -0.001634 0.002420 0.000042 -0.000044 0.000679 0.000067 6 C 0.406086 0.464829 -0.053651 -0.046105 -0.023494 0.000717 7 H 0.451170 -0.038995 0.001903 -0.002546 -0.000030 0.000006 8 C -0.038995 5.307999 0.400320 0.391034 -0.016157 0.000841 9 H 0.001903 0.400320 0.464872 -0.024172 -0.004677 0.000012 10 H -0.002546 0.391034 -0.024172 0.470318 0.000407 -0.000011 11 C -0.000030 -0.016157 -0.004677 0.000407 5.343573 0.396627 12 H 0.000006 0.000841 0.000012 -0.000011 0.396627 0.461732 13 H 0.000001 0.001090 0.000160 -0.000009 0.392405 -0.024577 14 C 0.000679 0.057165 -0.018152 -0.005135 0.439448 -0.046148 15 H -0.000007 -0.010774 -0.001611 -0.000034 -0.049503 0.002164 16 H 0.000067 -0.010059 0.000590 -0.000223 -0.046149 -0.002518 13 14 15 16 1 C -0.010773 -0.016157 0.001090 0.000841 2 H -0.001611 -0.004677 0.000160 0.000012 3 H -0.000034 0.000407 -0.000009 -0.000011 4 C 0.000491 -0.023495 0.000116 0.000717 5 H -0.000006 -0.000030 0.000001 0.000006 6 C 0.000116 -0.028689 0.000491 -0.003434 7 H 0.000001 0.000679 -0.000007 0.000067 8 C 0.001090 0.057165 -0.010774 -0.010059 9 H 0.000160 -0.018152 -0.001611 0.000590 10 H -0.000009 -0.005135 -0.000034 -0.000223 11 C 0.392405 0.439448 -0.049503 -0.046149 12 H -0.024577 -0.046148 0.002164 -0.002518 13 H 0.478603 -0.049505 -0.002415 0.002164 14 C -0.049505 5.343563 0.392406 0.396625 15 H -0.002415 0.392406 0.478593 -0.024576 16 H 0.002164 0.396625 -0.024576 0.461737 Mulliken charges: 1 1 C -0.418231 2 H 0.229824 3 H 0.213009 4 C -0.244207 5 H 0.219796 6 C -0.244204 7 H 0.219796 8 C -0.418232 9 H 0.229821 10 H 0.213012 11 C -0.438315 12 H 0.224216 13 H 0.213901 14 C -0.438306 15 H 0.213909 16 H 0.224211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024603 4 C -0.024412 6 C -0.024408 8 C 0.024602 11 C -0.000198 14 C -0.000186 Electronic spatial extent (au): = 597.2335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5722 Y= -0.0001 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4379 YY= -35.8794 ZZ= -37.4485 XY= 0.0001 XZ= -3.1312 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7092 ZZ= 1.1401 XY= 0.0001 XZ= -3.1312 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5936 YYY= -0.0002 ZZZ= 0.4229 XYY= -1.5842 XXY= -0.0001 XXZ= -2.4926 XZZ= -1.1429 YZZ= 0.0000 YYZ= -1.1557 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1652 YYYY= -301.8586 ZZZZ= -99.5490 XXXY= 0.0007 XXXZ= -20.6170 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= -4.3652 ZZZY= 0.0005 XXYY= -119.1871 XXZZ= -80.2011 YYZZ= -69.6674 XXYZ= -0.0004 YYXZ= -5.4943 ZZXY= -0.0004 N-N= 2.275558524095D+02 E-N=-9.934122814700D+02 KE= 2.311843425836D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G*|C6H10|JC6613|13-Oct-2015 |0||# opt=(calcfc,ts,noeigen) freq hf/3-21g* geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,0.4317687161,1.4125877726 ,0.4910599174|H,0.1325215608,1.0438578992,1.4507883748|H,0.3597893855, 2.4785061542,0.378205577|C,1.2937626907,0.6976611235,-0.2980644214|H,1 .8249490296,1.2068138776,-1.0810652971|C,1.294214569,-0.6967924343,-0. 298111115|H,1.8257069764,-1.2055473499,-1.0811631146|C,0.4327011293,-1 .4123314762,0.4909808202|H,0.1332182392,-1.043854525,1.4507361406|H,0. 3613915049,-2.4782870669,0.378055493|C,-1.5293923235,0.6874244672,-0.2 230871999|H,-1.4286595355,1.2225906188,-1.1450732424|H,-2.033437537,1. 2200306938,0.5612865322|C,-1.5289019005,-0.6884286812,-0.2232544548|H, -2.0326028878,-1.2216022113,0.5609526083|H,-1.4277139673,-1.2232835422 ,-1.1453715083||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMS D=6.541e-009|RMSF=1.004e-005|Dipole=-0.2249812,-0.0001002,0.0265136|Qu adrupole=-2.8859301,2.0142256,0.8717045,-0.0014521,-2.3085774,-0.00075 37|PG=C01 [X(C6H10)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:21:11 2015. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* 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=5,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts2_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4317687161,1.4125877726,0.4910599174 H,0,0.1325215608,1.0438578992,1.4507883748 H,0,0.3597893855,2.4785061542,0.378205577 C,0,1.2937626907,0.6976611235,-0.2980644214 H,0,1.8249490296,1.2068138776,-1.0810652971 C,0,1.294214569,-0.6967924343,-0.298111115 H,0,1.8257069764,-1.2055473499,-1.0811631146 C,0,0.4327011293,-1.4123314762,0.4909808202 H,0,0.1332182392,-1.043854525,1.4507361406 H,0,0.3613915049,-2.4782870669,0.378055493 C,0,-1.5293923235,0.6874244672,-0.2230871999 H,0,-1.4286595355,1.2225906188,-1.1450732424 H,0,-2.033437537,1.2200306938,0.5612865322 C,0,-1.5289019005,-0.6884286812,-0.2232544548 H,0,-2.0326028878,-1.2216022113,0.5609526083 H,0,-1.4277139673,-1.2232835422,-1.1453715083 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2095 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3856 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3481 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3945 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.37 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2095 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3856 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0738 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6516 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.824 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9623 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 103.4276 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 101.5971 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 83.8244 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.916 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.4713 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.2734 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2733 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.4714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.9159 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.8242 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.963 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 101.5942 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.6515 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 103.4252 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 91.7632 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 91.0175 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.1426 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 117.6422 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.5835 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.1652 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 119.9765 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 119.7537 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.1416 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 91.014 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 91.7665 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.5776 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 74.9524 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 117.6462 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 119.7549 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 119.9755 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.1655 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 81.653 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -122.3201 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -160.0829 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.3602 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -5.3123 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -171.8692 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 107.7622 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -58.7947 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 52.8453 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -62.3715 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 175.517 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -72.1256 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 172.6576 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 50.5461 calculate D2E/DX2 analytically ! ! D15 D(11,2,12,1) -162.4844 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.6386 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0018 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.6415 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.3591 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.8683 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 58.7986 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.0846 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 5.312 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -107.7577 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -50.5598 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -172.6708 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 72.112 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -175.5293 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 62.3597 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -52.8574 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.0075 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 25.2026 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.7164 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -103.7532 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -25.1909 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.0043 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 77.518 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -128.9515 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 103.7652 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 128.9603 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -153.5259 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0045 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.7058 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -77.5107 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0031 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 153.5335 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 0.431769 1.412588 0.491060 2 1 0 0.132522 1.043858 1.450788 3 1 0 0.359789 2.478506 0.378206 4 6 0 1.293763 0.697661 -0.298064 5 1 0 1.824949 1.206814 -1.081065 6 6 0 1.294215 -0.696792 -0.298111 7 1 0 1.825707 -1.205547 -1.081163 8 6 0 0.432701 -1.412331 0.490981 9 1 0 0.133218 -1.043855 1.450736 10 1 0 0.361392 -2.478287 0.378055 11 6 0 -1.529392 0.687424 -0.223087 12 1 0 -1.428660 1.222591 -1.145073 13 1 0 -2.033438 1.220031 0.561287 14 6 0 -1.528902 -0.688429 -0.223254 15 1 0 -2.032603 -1.221602 0.560953 16 1 0 -1.427714 -1.223284 -1.145372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.369989 2.127632 2.121569 0.000000 5 H 2.110657 3.049778 2.427625 1.074470 0.000000 6 C 2.411657 2.727278 3.378324 1.394454 2.125656 7 H 3.357020 3.786486 4.225035 2.125655 2.412361 8 C 2.824919 2.654092 3.893154 2.411657 3.357023 9 H 2.654095 2.087713 3.688995 2.727278 3.786486 10 H 3.893152 3.688989 4.956793 3.378328 4.225045 11 C 2.209529 2.385553 2.671804 2.824169 3.501071 12 H 2.484799 3.034424 2.663879 2.899062 3.254276 13 H 2.473712 2.348112 2.710132 3.475862 4.193404 14 C 2.961207 2.926357 3.736092 3.145517 3.946657 15 H 3.607904 3.257588 4.409959 3.935250 4.845011 16 H 3.617098 3.783426 4.384028 3.437207 4.060705 6 7 8 9 10 6 C 0.000000 7 H 1.074470 0.000000 8 C 1.369988 2.110654 0.000000 9 H 2.127635 3.049783 1.070792 0.000000 10 H 2.121576 2.427634 1.074290 1.805631 0.000000 11 C 3.145543 3.946686 2.961196 2.926309 3.736063 12 H 3.437356 4.060892 3.617202 3.783446 4.384142 13 H 3.935231 4.845004 3.607785 3.257406 4.409800 14 C 2.824121 3.500974 2.209537 2.385627 2.671774 15 H 3.475792 4.193251 2.473661 2.348210 2.709966 16 H 2.898955 3.254103 2.484861 3.034548 2.663975 11 12 13 14 15 11 C 0.000000 12 H 1.070798 0.000000 13 H 1.073766 1.810366 0.000000 14 C 1.375853 2.124098 2.124212 0.000000 15 H 2.124223 3.041274 2.441633 1.073764 0.000000 16 H 2.124088 2.445874 3.041277 1.070798 1.810369 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 0.427936 1.412471 0.493989 2 1 0 0.123594 1.043886 1.452170 3 1 0 0.356893 2.478408 0.380713 4 6 0 1.293776 0.697223 -0.290621 5 1 0 1.829183 1.206164 -1.070880 6 6 0 1.293769 -0.697230 -0.290600 7 1 0 1.829148 -1.206198 -1.070861 8 6 0 0.427940 -1.412448 0.494047 9 1 0 0.123605 -1.043826 1.452219 10 1 0 0.356866 -2.478386 0.380804 11 6 0 -1.529734 0.687918 -0.230285 12 1 0 -1.424045 1.223006 -1.151762 13 1 0 -2.037665 1.220728 0.551439 14 6 0 -1.529695 -0.687936 -0.230386 15 1 0 -2.037631 -1.220906 0.551224 16 1 0 -1.423902 -1.222868 -1.151940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455450 3.6240936 2.3545817 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5558524095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts2_berny.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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208566 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-10 2.82D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.72D-12 4.91D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-14 5.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 8.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-08 6.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-12 2.48D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01491 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17295 0.26625 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53396 Alpha virt. eigenvalues -- 0.60226 0.66368 0.83946 0.88184 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08641 1.10663 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31992 1.32448 1.33317 Alpha virt. eigenvalues -- 1.37293 1.38083 1.39956 1.42614 1.44080 Alpha virt. eigenvalues -- 1.47232 1.52605 1.57273 1.63116 1.67554 Alpha virt. eigenvalues -- 1.78624 1.88041 1.92908 2.21316 2.29889 Alpha virt. eigenvalues -- 2.77297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308000 0.400321 0.391035 0.464828 -0.038995 -0.101941 2 H 0.400321 0.464871 -0.024172 -0.053651 0.001903 0.000359 3 H 0.391035 -0.024172 0.470320 -0.046106 -0.002546 0.003348 4 C 0.464828 -0.053651 -0.046106 5.237741 0.406086 0.426748 5 H -0.038995 0.001903 -0.002546 0.406086 0.451170 -0.038915 6 C -0.101941 0.000359 0.003348 0.426748 -0.038915 5.237739 7 H 0.002420 0.000042 -0.000044 -0.038915 -0.001634 0.406086 8 C -0.029687 -0.000046 0.000195 -0.101941 0.002420 0.464829 9 H -0.000046 0.004265 -0.000035 0.000359 0.000042 -0.053651 10 H 0.000195 -0.000035 -0.000001 0.003348 -0.000044 -0.046105 11 C 0.057162 -0.018155 -0.005135 -0.028686 0.000679 -0.023494 12 H -0.010061 0.000590 -0.000223 -0.003434 0.000067 0.000717 13 H -0.010773 -0.001611 -0.000034 0.000491 -0.000006 0.000116 14 C -0.016157 -0.004677 0.000407 -0.023495 -0.000030 -0.028689 15 H 0.001090 0.000160 -0.000009 0.000116 0.000001 0.000491 16 H 0.000841 0.000012 -0.000011 0.000717 0.000006 -0.003434 7 8 9 10 11 12 1 C 0.002420 -0.029687 -0.000046 0.000195 0.057162 -0.010061 2 H 0.000042 -0.000046 0.004265 -0.000035 -0.018155 0.000590 3 H -0.000044 0.000195 -0.000035 -0.000001 -0.005135 -0.000223 4 C -0.038915 -0.101941 0.000359 0.003348 -0.028686 -0.003434 5 H -0.001634 0.002420 0.000042 -0.000044 0.000679 0.000067 6 C 0.406086 0.464829 -0.053651 -0.046105 -0.023494 0.000717 7 H 0.451170 -0.038995 0.001903 -0.002546 -0.000030 0.000006 8 C -0.038995 5.307999 0.400320 0.391034 -0.016157 0.000841 9 H 0.001903 0.400320 0.464872 -0.024172 -0.004677 0.000012 10 H -0.002546 0.391034 -0.024172 0.470318 0.000407 -0.000011 11 C -0.000030 -0.016157 -0.004677 0.000407 5.343573 0.396627 12 H 0.000006 0.000841 0.000012 -0.000011 0.396627 0.461732 13 H 0.000001 0.001090 0.000160 -0.000009 0.392405 -0.024577 14 C 0.000679 0.057165 -0.018152 -0.005135 0.439448 -0.046148 15 H -0.000007 -0.010774 -0.001611 -0.000034 -0.049503 0.002164 16 H 0.000067 -0.010059 0.000590 -0.000223 -0.046149 -0.002518 13 14 15 16 1 C -0.010773 -0.016157 0.001090 0.000841 2 H -0.001611 -0.004677 0.000160 0.000012 3 H -0.000034 0.000407 -0.000009 -0.000011 4 C 0.000491 -0.023495 0.000116 0.000717 5 H -0.000006 -0.000030 0.000001 0.000006 6 C 0.000116 -0.028689 0.000491 -0.003434 7 H 0.000001 0.000679 -0.000007 0.000067 8 C 0.001090 0.057165 -0.010774 -0.010059 9 H 0.000160 -0.018152 -0.001611 0.000590 10 H -0.000009 -0.005135 -0.000034 -0.000223 11 C 0.392405 0.439448 -0.049503 -0.046149 12 H -0.024577 -0.046148 0.002164 -0.002518 13 H 0.478603 -0.049505 -0.002415 0.002164 14 C -0.049505 5.343563 0.392406 0.396625 15 H -0.002415 0.392406 0.478593 -0.024576 16 H 0.002164 0.396625 -0.024576 0.461737 Mulliken charges: 1 1 C -0.418231 2 H 0.229824 3 H 0.213009 4 C -0.244207 5 H 0.219796 6 C -0.244204 7 H 0.219796 8 C -0.418232 9 H 0.229821 10 H 0.213012 11 C -0.438315 12 H 0.224216 13 H 0.213901 14 C -0.438306 15 H 0.213909 16 H 0.224211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024603 4 C -0.024412 6 C -0.024408 8 C 0.024602 11 C -0.000198 14 C -0.000186 APT charges: 1 1 C 0.065757 2 H 0.012561 3 H 0.016402 4 C -0.109169 5 H 0.029489 6 C -0.109174 7 H 0.029489 8 C 0.065755 9 H 0.012559 10 H 0.016405 11 C -0.048049 12 H 0.009107 13 H 0.023894 14 C -0.048032 15 H 0.023909 16 H 0.009096 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094721 4 C -0.079680 6 C -0.079685 8 C 0.094719 11 C -0.015048 14 C -0.015027 Electronic spatial extent (au): = 597.2335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5722 Y= -0.0001 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4379 YY= -35.8794 ZZ= -37.4485 XY= 0.0001 XZ= -3.1312 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7092 ZZ= 1.1401 XY= 0.0001 XZ= -3.1312 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5936 YYY= -0.0002 ZZZ= 0.4229 XYY= -1.5842 XXY= -0.0001 XXZ= -2.4926 XZZ= -1.1429 YZZ= 0.0000 YYZ= -1.1557 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1652 YYYY= -301.8586 ZZZZ= -99.5490 XXXY= 0.0007 XXXZ= -20.6170 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= -4.3652 ZZZY= 0.0005 XXYY= -119.1871 XXZZ= -80.2011 YYZZ= -69.6674 XXYZ= -0.0004 YYXZ= -5.4943 ZZXY= -0.0004 N-N= 2.275558524095D+02 E-N=-9.934122814958D+02 KE= 2.311843425883D+02 Exact polarizability: 65.864 0.000 73.835 -7.844 0.000 45.331 Approx polarizability: 63.460 0.000 72.910 -9.113 0.000 42.212 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 --- -818.3423 -3.3596 -2.0810 -1.9451 -0.0008 -0.0008 Low frequencies --- -0.0003 166.4804 284.3922 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8822920 2.3435321 1.2185266 Diagonal vibrational hyperpolarizability: -62.9566722 0.0011361 4.2617789 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 -- -818.3423 166.4804 284.3922 Red. masses -- 7.0079 2.0104 4.4039 Frc consts -- 2.7651 0.0328 0.2099 IR Inten -- 9.3043 0.6929 1.1443 Raman Activ -- 185.8756 0.1522 5.9168 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 3 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 4 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 5 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 6 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 7 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 8 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 9 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 10 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 11 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 12 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 13 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 14 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 15 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 16 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.4360 426.9308 476.3794 Red. masses -- 2.7561 2.5597 2.6363 Frc consts -- 0.1709 0.2749 0.3525 IR Inten -- 0.5651 0.2497 2.9923 Raman Activ -- 10.2432 8.2705 7.0871 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 2 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 3 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 4 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 5 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 6 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 7 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 8 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 9 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 10 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 12 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 13 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 14 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 15 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 16 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 7 8 9 A A A Frequencies -- 567.4516 668.8451 730.6978 Red. masses -- 2.6457 2.0083 1.1030 Frc consts -- 0.5019 0.5293 0.3470 IR Inten -- 0.5518 0.2284 4.0974 Raman Activ -- 6.5090 1.1964 15.1418 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 3 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 4 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 5 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 7 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 8 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 10 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 11 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 12 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 13 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 14 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 15 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 16 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.5519 867.8854 896.4127 Red. masses -- 1.2068 1.2974 1.4426 Frc consts -- 0.4432 0.5758 0.6830 IR Inten -- 45.8289 0.7201 1.1304 Raman Activ -- 9.6581 107.6624 4.5561 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8003 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 2 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 3 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 4 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 0.11 0.03 0.05 5 1 0.37 0.04 0.29 0.04 0.04 0.07 -0.09 -0.01 -0.12 6 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 7 1 0.37 -0.04 0.28 0.04 -0.04 0.07 0.09 -0.01 0.12 8 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 9 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 10 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 11 6 0.01 0.01 0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 12 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 13 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 14 6 0.01 -0.01 0.01 0.05 0.06 0.04 0.04 0.02 0.01 15 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 0.11 0.02 0.05 16 1 -0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 966.5715 1045.2631 1090.3473 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5649 1.1189 0.8506 IR Inten -- 0.4605 16.8416 18.8083 Raman Activ -- 7.3622 11.3155 6.4957 Depolar (P) -- 0.6252 0.0495 0.1018 Depolar (U) -- 0.7694 0.0943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 3 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 4 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 5 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 6 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 7 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 8 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 9 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 10 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 11 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 12 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 13 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 14 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 15 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 16 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1097.9940 1115.9838 1145.9418 Red. masses -- 1.1650 1.1514 1.2007 Frc consts -- 0.8275 0.8449 0.9290 IR Inten -- 15.9831 0.6219 12.5444 Raman Activ -- 1.8860 0.4124 0.8695 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 0.02 2 1 0.30 0.07 0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 3 1 0.27 0.04 0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 4 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 5 1 0.03 -0.04 -0.02 0.20 0.02 0.14 0.43 0.09 0.34 6 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 7 1 -0.03 -0.04 0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 8 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 9 1 -0.30 0.07 -0.13 0.06 0.00 0.02 -0.20 0.09 -0.13 10 1 -0.27 0.04 -0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 11 6 0.05 0.01 0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 12 1 -0.12 -0.11 -0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 13 1 -0.44 -0.08 -0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 14 6 -0.05 0.01 -0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 15 1 0.44 -0.08 0.21 0.28 0.07 0.16 -0.08 -0.02 -0.04 16 1 0.12 -0.11 0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.3344 1176.5990 1213.3555 Red. masses -- 1.3123 1.1824 1.4726 Frc consts -- 1.0699 0.9645 1.2774 IR Inten -- 0.1818 59.6865 1.0175 Raman Activ -- 0.7598 1.2914 12.8717 Depolar (P) -- 0.7500 0.5372 0.1319 Depolar (U) -- 0.8571 0.6990 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 -0.05 0.01 -0.04 -0.07 0.01 0.04 2 1 -0.39 -0.09 -0.16 0.43 -0.03 0.11 -0.17 0.26 0.11 3 1 -0.28 -0.02 -0.10 0.13 0.04 0.17 0.28 0.04 -0.01 4 6 -0.01 -0.01 -0.02 0.00 -0.01 0.03 0.07 0.08 -0.05 5 1 -0.02 -0.03 -0.04 0.05 -0.14 -0.02 -0.17 0.46 0.02 6 6 0.01 -0.01 0.02 0.00 0.01 0.03 0.07 -0.08 -0.05 7 1 0.03 -0.03 0.04 0.05 0.14 -0.02 -0.17 -0.46 0.02 8 6 -0.06 0.02 -0.04 -0.05 -0.01 -0.04 -0.07 -0.01 0.04 9 1 0.39 -0.09 0.16 0.43 0.03 0.11 -0.17 -0.26 0.11 10 1 0.28 -0.02 0.10 0.13 -0.04 0.17 0.28 -0.04 -0.01 11 6 0.08 0.02 0.03 -0.05 0.01 -0.02 -0.02 0.01 -0.01 12 1 -0.26 -0.07 -0.07 0.31 0.14 0.10 0.12 0.06 0.05 13 1 -0.32 -0.10 -0.13 0.28 0.11 0.12 0.14 0.06 0.06 14 6 -0.08 0.02 -0.03 -0.05 -0.01 -0.02 -0.02 -0.01 -0.01 15 1 0.32 -0.11 0.13 0.27 -0.11 0.11 0.14 -0.06 0.06 16 1 0.26 -0.07 0.07 0.31 -0.14 0.10 0.12 -0.06 0.04 22 23 24 A A A Frequencies -- 1230.9462 1349.9169 1387.0954 Red. masses -- 1.5183 1.8533 1.5027 Frc consts -- 1.3555 1.9898 1.7034 IR Inten -- 0.4116 0.6842 0.0016 Raman Activ -- 5.5552 41.4354 1.6335 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 0.02 0.02 0.05 0.05 0.01 -0.06 2 1 -0.21 0.18 0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 3 1 0.39 -0.13 -0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 4 6 0.01 0.08 -0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 5 1 -0.15 0.34 0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 6 6 -0.01 0.08 0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 7 1 0.15 0.34 -0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 8 6 -0.04 -0.12 0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 9 1 0.21 0.18 -0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 10 1 -0.39 -0.13 0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 11 6 0.01 0.00 0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 12 1 -0.02 -0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 13 1 -0.04 -0.01 -0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 14 6 -0.01 0.00 -0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 15 1 0.04 -0.01 0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 16 1 0.02 -0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 25 26 27 A A A Frequencies -- 1401.4248 1438.7146 1597.4824 Red. masses -- 1.4782 1.5599 1.2299 Frc consts -- 1.7105 1.9023 1.8493 IR Inten -- 0.0236 0.4905 2.9582 Raman Activ -- 4.8429 5.4986 5.3727 Depolar (P) -- 0.7500 0.3047 0.7500 Depolar (U) -- 0.8571 0.4671 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 0.01 0.00 -0.02 2 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 -0.10 0.34 0.09 3 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 -0.20 0.04 0.38 4 6 0.04 0.01 -0.07 -0.06 0.04 0.07 0.05 -0.06 -0.06 5 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 -0.13 0.37 0.10 6 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 -0.05 -0.06 0.06 7 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 0.13 0.37 -0.10 8 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 -0.01 0.00 0.02 9 1 0.21 0.21 -0.11 0.22 0.21 -0.11 0.10 0.34 -0.09 10 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 0.20 0.04 -0.38 11 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 12 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 0.01 -0.01 0.00 13 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 0.01 0.00 0.01 14 6 0.03 0.00 -0.08 0.01 -0.09 0.01 0.00 0.00 0.00 15 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1633.1564 1634.1399 1690.4844 Red. masses -- 1.1065 1.8249 1.2489 Frc consts -- 1.7388 2.8713 2.1028 IR Inten -- 2.7760 7.5491 3.6977 Raman Activ -- 4.4673 11.7876 12.2670 Depolar (P) -- 0.7500 0.4572 0.5175 Depolar (U) -- 0.8571 0.6275 0.6821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.04 0.04 2 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 3 1 0.01 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 4 6 0.00 0.00 0.00 -0.03 0.18 0.02 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 6 6 0.00 0.00 0.00 -0.03 -0.18 0.02 0.01 0.01 -0.01 7 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 8 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 9 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 10 1 -0.01 0.00 0.00 0.26 0.06 -0.33 0.13 0.00 -0.31 11 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 12 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 0.17 -0.26 -0.18 13 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 0.02 -0.25 0.25 14 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 15 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 0.02 0.25 0.25 16 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 0.17 0.26 -0.18 31 32 33 A A A Frequencies -- 1724.8569 1736.3829 3315.6323 Red. masses -- 1.8405 2.0137 1.0594 Frc consts -- 3.2263 3.5771 6.8620 IR Inten -- 2.7503 2.7273 1.9183 Raman Activ -- 16.6261 9.1903 7.4942 Depolar (P) -- 0.7301 0.7500 0.7500 Depolar (U) -- 0.8440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.08 -0.09 -0.09 -0.01 0.02 0.01 2 1 -0.07 0.38 0.09 -0.07 0.39 0.05 0.05 0.07 -0.16 3 1 -0.10 -0.05 0.26 -0.16 -0.07 0.34 0.02 -0.30 0.04 4 6 -0.04 0.11 0.03 -0.09 0.09 0.09 -0.01 -0.01 0.02 5 1 0.07 -0.12 -0.04 0.10 -0.36 -0.05 0.15 0.14 -0.21 6 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 0.01 -0.01 -0.02 7 1 0.07 0.12 -0.04 -0.10 -0.36 0.05 -0.15 0.14 0.21 8 6 0.05 0.07 -0.05 -0.08 -0.09 0.09 0.01 0.02 -0.01 9 1 -0.07 -0.38 0.09 0.07 0.39 -0.05 -0.05 0.07 0.16 10 1 -0.10 0.05 0.26 0.16 -0.07 -0.34 -0.02 -0.30 -0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 12 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 0.04 0.14 -0.25 13 1 -0.04 -0.22 0.21 -0.02 0.00 -0.01 -0.21 0.22 0.34 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 15 1 -0.04 0.22 0.21 0.02 0.00 0.01 0.21 0.22 -0.34 16 1 0.11 0.23 -0.19 0.01 0.00 0.00 -0.04 0.14 0.25 34 35 36 A A A Frequencies -- 3319.2512 3323.5533 3331.7205 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9503 6.9157 7.0010 IR Inten -- 0.8284 11.0932 32.0739 Raman Activ -- 73.4212 76.9957 8.0517 Depolar (P) -- 0.7500 0.5745 0.7500 Depolar (U) -- 0.8571 0.7298 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 1 -0.02 -0.02 0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 3 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 4 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 5 1 -0.26 -0.24 0.38 -0.13 -0.12 0.19 0.18 0.17 -0.26 6 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 7 1 0.26 -0.24 -0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 8 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 9 1 0.02 -0.02 -0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 10 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 11 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 13 1 -0.16 0.17 0.27 0.07 -0.07 -0.11 -0.07 0.07 0.11 14 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.16 0.17 -0.27 0.07 0.07 -0.11 0.07 0.07 -0.11 16 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3334.7804 3348.0950 3395.5145 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1997 7.5507 IR Inten -- 12.9181 14.2448 0.4541 Raman Activ -- 127.9892 227.3823 57.8456 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2122 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 2 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.06 -0.17 3 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 4 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 5 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 8 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 9 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.17 10 1 0.01 0.13 0.01 0.01 0.19 0.02 0.01 0.14 0.01 11 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 13 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 14 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 15 1 0.26 0.27 -0.41 0.02 0.02 -0.04 0.16 0.17 -0.25 16 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 40 41 42 A A A Frequencies -- 3408.2954 3408.9434 3425.4911 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6123 7.6129 7.7083 IR Inten -- 12.8945 4.7811 20.2468 Raman Activ -- 14.1913 80.9192 37.7696 Depolar (P) -- 0.7500 0.7158 0.6933 Depolar (U) -- 0.8571 0.8343 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.05 -0.05 0.00 -0.01 0.01 2 1 -0.16 -0.19 0.48 -0.17 -0.20 0.51 0.04 0.05 -0.12 3 1 0.03 -0.35 0.03 0.03 -0.38 0.04 -0.01 0.08 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.04 -0.03 0.06 -0.05 -0.05 0.08 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.04 -0.04 -0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 8 6 -0.01 0.05 0.05 0.01 -0.05 -0.04 0.00 0.01 0.01 9 1 0.17 -0.20 -0.50 -0.17 0.19 0.49 0.04 -0.05 -0.12 10 1 -0.03 -0.36 -0.03 0.03 0.37 0.04 -0.01 -0.08 -0.01 11 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.06 12 1 -0.02 -0.10 0.16 0.02 0.07 -0.12 0.06 0.29 -0.48 13 1 -0.07 0.07 0.11 0.03 -0.04 -0.05 0.18 -0.20 -0.28 14 6 -0.01 0.00 0.02 0.00 0.00 0.02 -0.02 0.01 0.06 15 1 0.07 0.07 -0.10 0.03 0.04 -0.05 0.18 0.20 -0.28 16 1 0.02 -0.09 -0.16 0.02 -0.08 -0.12 0.06 -0.29 -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 -- 405.96625 497.98417 766.48059 X 0.99975 0.00000 -0.02224 Y 0.00000 1.00000 0.00000 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17393 0.11300 Rotational constants (GHZ): 4.44554 3.62409 2.35458 1 imaginary frequencies ignored. Zero-point vibrational energy 398737.7 (Joules/Mol) 95.30059 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.53 409.18 466.79 614.26 685.40 (Kelvin) 816.44 962.32 1051.31 1135.99 1248.69 1289.74 1390.68 1503.90 1568.76 1579.77 1605.65 1648.75 1692.48 1692.86 1745.75 1771.05 1942.23 1995.72 2016.34 2069.99 2298.42 2349.74 2351.16 2432.23 2481.68 2498.26 4770.45 4775.66 4781.85 4793.60 4798.00 4817.16 4885.38 4903.77 4904.70 4928.51 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158504 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451337 Sum of electronic and thermal Energies= -231.445649 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.093 15.741 9.199 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285735D-56 -56.544037 -130.197457 Total V=0 0.204973D+14 13.311696 30.651312 Vib (Bot) 0.693771D-69 -69.158784 -159.243985 Vib (Bot) 1 0.121189D+01 0.083462 0.192177 Vib (Bot) 2 0.674469D+00 -0.171038 -0.393830 Vib (Bot) 3 0.577869D+00 -0.238170 -0.548408 Vib (Bot) 4 0.409095D+00 -0.388176 -0.893808 Vib (Bot) 5 0.352167D+00 -0.453251 -1.043650 Vib (Bot) 6 0.271904D+00 -0.565584 -1.302305 Vib (V=0) 0.497678D+01 0.696949 1.604784 Vib (V=0) 1 0.181098D+01 0.257913 0.593868 Vib (V=0) 2 0.133959D+01 0.126971 0.292362 Vib (V=0) 3 0.126416D+01 0.101800 0.234404 Vib (V=0) 4 0.114603D+01 0.059197 0.136306 Vib (V=0) 5 0.111157D+01 0.045938 0.105776 Vib (V=0) 6 0.106915D+01 0.029039 0.066864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140913D+06 5.148950 11.855895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012204 0.000015762 0.000017648 2 1 -0.000000575 -0.000000456 -0.000001708 3 1 0.000000933 0.000000426 0.000000083 4 6 0.000011205 -0.000015547 -0.000016669 5 1 0.000001083 -0.000000111 0.000000439 6 6 0.000012539 0.000015391 -0.000016492 7 1 0.000002414 -0.000000041 0.000001362 8 6 -0.000016583 -0.000015936 0.000015016 9 1 -0.000001842 0.000000616 -0.000004166 10 1 0.000003140 -0.000000602 -0.000000030 11 6 -0.000007288 0.000031598 0.000001186 12 1 0.000004513 -0.000001017 0.000000042 13 1 0.000001274 -0.000000852 -0.000000435 14 6 -0.000003301 -0.000030062 0.000002189 15 1 0.000000716 0.000001516 0.000000662 16 1 0.000003974 -0.000000684 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031598 RMS 0.000010037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030910 RMS 0.000004808 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 --- -0.06517 0.00220 0.00864 0.01212 0.01547 Eigenvalues --- 0.01793 0.02028 0.02157 0.02433 0.02548 Eigenvalues --- 0.02669 0.02886 0.03058 0.03474 0.03719 Eigenvalues --- 0.04723 0.05645 0.05996 0.06813 0.07679 Eigenvalues --- 0.07840 0.08534 0.09781 0.11878 0.13806 Eigenvalues --- 0.14648 0.14905 0.19451 0.33578 0.35140 Eigenvalues --- 0.36960 0.38491 0.39352 0.39395 0.39684 Eigenvalues --- 0.39704 0.39770 0.40459 0.40606 0.50258 Eigenvalues --- 0.50714 0.55591 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.55710 -0.51296 -0.22050 -0.19548 0.18205 A6 D3 R17 D47 D42 1 -0.16909 0.15938 0.14708 -0.14345 0.13899 Angle between quadratic step and forces= 76.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.58890 0.00003 0.00000 0.00004 0.00004 2.58895 R4 4.17541 0.00000 0.00000 0.00006 0.00006 4.17547 R5 4.50804 0.00000 0.00000 0.00004 0.00004 4.50808 R6 4.43729 0.00000 0.00000 0.00011 0.00011 4.43739 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R8 2.63514 0.00000 0.00000 -0.00001 -0.00001 2.63512 R9 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.58890 0.00003 0.00000 0.00004 0.00004 2.58895 R11 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R12 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R13 4.17542 0.00000 0.00000 0.00005 0.00005 4.17547 R14 4.50818 0.00000 0.00000 -0.00010 -0.00010 4.50808 R15 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R16 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 R17 2.59999 0.00003 0.00000 0.00005 0.00005 2.60004 R18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R19 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 A1 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A2 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A3 2.09374 0.00000 0.00000 0.00000 0.00000 2.09373 A4 1.80515 0.00000 0.00000 0.00002 0.00002 1.80517 A5 1.77320 0.00000 0.00000 -0.00004 -0.00004 1.77317 A6 1.46301 0.00000 0.00000 -0.00003 -0.00003 1.46298 A7 2.07548 0.00000 0.00000 0.00000 0.00000 2.07547 A8 2.12007 0.00000 0.00000 0.00001 0.00001 2.12008 A9 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A10 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A11 2.12008 0.00000 0.00000 0.00001 0.00001 2.12008 A12 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A13 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A14 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A15 1.77315 0.00000 0.00000 0.00001 0.00001 1.77317 A16 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A17 1.80511 0.00000 0.00000 0.00006 0.00006 1.80517 A18 1.60157 0.00000 0.00000 -0.00003 -0.00003 1.60154 A19 1.58855 0.00000 0.00000 -0.00001 -0.00001 1.58854 A20 1.90490 0.00000 0.00000 -0.00001 -0.00001 1.90489 A21 2.05324 0.00000 0.00000 -0.00002 -0.00002 2.05322 A22 1.72061 0.00000 0.00000 -0.00006 -0.00006 1.72055 A23 2.01001 0.00000 0.00000 0.00003 0.00003 2.01004 A24 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A25 2.09010 0.00000 0.00000 0.00001 0.00001 2.09010 A26 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A27 1.58849 0.00000 0.00000 0.00005 0.00005 1.58854 A28 1.60163 0.00000 0.00000 -0.00009 -0.00009 1.60154 A29 1.72050 0.00000 0.00000 0.00005 0.00005 1.72055 A30 1.30817 0.00000 0.00000 0.00000 0.00000 1.30817 A31 2.05331 0.00000 0.00000 -0.00009 -0.00009 2.05322 A32 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09010 A33 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A34 2.01002 0.00000 0.00000 0.00003 0.00003 2.01004 D1 1.42511 0.00000 0.00000 -0.00001 -0.00001 1.42511 D2 -2.13489 0.00000 0.00000 0.00002 0.00002 -2.13487 D3 -2.79397 0.00000 0.00000 -0.00001 -0.00001 -2.79398 D4 0.58224 0.00000 0.00000 -0.00007 -0.00007 0.58217 D5 -0.09272 0.00000 0.00000 0.00003 0.00003 -0.09269 D6 -2.99968 0.00000 0.00000 -0.00004 -0.00004 -2.99972 D7 1.88081 0.00000 0.00000 0.00002 0.00002 1.88083 D8 -1.02616 0.00000 0.00000 -0.00004 -0.00004 -1.02620 D9 0.92232 0.00000 0.00000 0.00014 0.00014 0.92246 D10 -1.08859 0.00000 0.00000 0.00010 0.00010 -1.08848 D11 3.06335 0.00000 0.00000 0.00011 0.00011 3.06346 D12 -1.25883 0.00000 0.00000 0.00015 0.00015 -1.25868 D13 3.01344 0.00000 0.00000 0.00012 0.00012 3.01356 D14 0.88220 0.00000 0.00000 0.00012 0.00012 0.88231 D15 -2.83589 0.00000 0.00000 -0.00021 -0.00021 -2.83610 D16 2.90839 0.00000 0.00000 0.00009 0.00009 2.90849 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 -2.90844 0.00000 0.00000 -0.00004 -0.00004 -2.90849 D20 -0.58223 0.00000 0.00000 0.00005 0.00005 -0.58217 D21 2.99967 0.00000 0.00000 0.00005 0.00005 2.99972 D22 1.02623 0.00000 0.00000 -0.00003 -0.00003 1.02620 D23 2.79400 0.00000 0.00000 -0.00002 -0.00002 2.79398 D24 0.09271 0.00000 0.00000 -0.00002 -0.00002 0.09269 D25 -1.88073 0.00000 0.00000 -0.00010 -0.00010 -1.88083 D26 -0.88244 0.00000 0.00000 0.00012 0.00012 -0.88231 D27 -3.01367 0.00000 0.00000 0.00011 0.00011 -3.01356 D28 1.25859 0.00000 0.00000 0.00009 0.00009 1.25868 D29 -3.06356 0.00000 0.00000 0.00011 0.00011 -3.06346 D30 1.08838 0.00000 0.00000 0.00010 0.00010 1.08848 D31 -0.92254 0.00000 0.00000 0.00008 0.00008 -0.92246 D32 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D33 0.43987 0.00000 0.00000 -0.00011 -0.00011 0.43976 D34 1.79274 0.00000 0.00000 -0.00008 -0.00008 1.79266 D35 -1.81083 0.00000 0.00000 -0.00002 -0.00002 -1.81086 D36 -0.43966 0.00000 0.00000 -0.00010 -0.00010 -0.43976 D37 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D38 1.35294 0.00000 0.00000 -0.00004 -0.00004 1.35290 D39 -2.25063 0.00000 0.00000 0.00001 0.00001 -2.25062 D40 1.81104 0.00000 0.00000 -0.00019 -0.00019 1.81086 D41 2.25078 0.00000 0.00000 -0.00016 -0.00016 2.25062 D42 -2.67953 0.00000 0.00000 -0.00013 -0.00013 -2.67966 D43 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D44 -1.79255 0.00000 0.00000 -0.00011 -0.00011 -1.79266 D45 -1.35282 0.00000 0.00000 -0.00008 -0.00008 -1.35290 D46 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D47 2.67967 0.00000 0.00000 0.00000 0.00000 2.67966 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-3.749637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2095 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3856 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3481 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3945 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R10 R(6,8) 1.37 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R13 R(8,14) 2.2095 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3856 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0738 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6516 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.824 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9623 -DE/DX = 0.0 ! ! A4 A(3,1,11) 103.4276 -DE/DX = 0.0 ! ! A5 A(4,1,11) 101.5971 -DE/DX = 0.0 ! ! A6 A(1,2,13) 83.8244 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.916 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.4713 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.2734 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2733 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.4714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.9159 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.8242 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.963 -DE/DX = 0.0 ! ! A15 A(6,8,14) 101.5942 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.6515 -DE/DX = 0.0 ! ! A17 A(10,8,14) 103.4252 -DE/DX = 0.0 ! ! A18 A(1,11,12) 91.7632 -DE/DX = 0.0 ! ! A19 A(1,11,13) 91.0175 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.1426 -DE/DX = 0.0 ! ! A21 A(2,11,12) 117.6422 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.5835 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.1652 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9765 -DE/DX = 0.0 ! ! A25 A(13,11,14) 119.7537 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.1416 -DE/DX = 0.0 ! ! A27 A(8,14,15) 91.014 -DE/DX = 0.0 ! ! A28 A(8,14,16) 91.7665 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.5776 -DE/DX = 0.0 ! ! A30 A(9,14,15) 74.9524 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.6462 -DE/DX = 0.0 ! ! A32 A(11,14,15) 119.7549 -DE/DX = 0.0 ! ! A33 A(11,14,16) 119.9755 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.1655 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 81.653 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.3201 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -160.0829 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.3602 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -5.3123 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -171.8692 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 107.7622 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -58.7947 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 52.8453 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -62.3715 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 175.517 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -72.1256 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 172.6576 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 50.5461 -DE/DX = 0.0 ! ! D15 D(11,2,12,1) -162.4844 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.6386 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0011 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0018 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.6415 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.3591 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 171.8683 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 58.7986 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.0846 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 5.312 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -107.7577 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -50.5598 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -172.6708 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 72.112 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -175.5293 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 62.3597 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -52.8574 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0075 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 25.2026 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.7164 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -103.7532 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -25.1909 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0043 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 77.518 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -128.9515 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 103.7652 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.9603 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -153.5259 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0045 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.7058 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -77.5107 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0031 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 153.5335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G*|C6H10|JC6613|13-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq|| Title Card Required||0,1|C,0.4317687161,1.4125877726,0.4910599174|H,0. 1325215608,1.0438578992,1.4507883748|H,0.3597893855,2.4785061542,0.378 205577|C,1.2937626907,0.6976611235,-0.2980644214|H,1.8249490296,1.2068 138776,-1.0810652971|C,1.294214569,-0.6967924343,-0.298111115|H,1.8257 069764,-1.2055473499,-1.0811631146|C,0.4327011293,-1.4123314762,0.4909 808202|H,0.1332182392,-1.043854525,1.4507361406|H,0.3613915049,-2.4782 870669,0.378055493|C,-1.5293923235,0.6874244672,-0.2230871999|H,-1.428 6595355,1.2225906188,-1.1450732424|H,-2.033437537,1.2200306938,0.56128 65322|C,-1.5289019005,-0.6884286812,-0.2232544548|H,-2.0326028878,-1.2 216022113,0.5609526083|H,-1.4277139673,-1.2232835422,-1.1453715083||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=1.279e-009|RMSF= 1.004e-005|ZeroPoint=0.1518712|Thermal=0.1575594|Dipole=-0.2249813,-0. 0001003,0.0265136|DipoleDeriv=0.0537705,0.0152392,-0.0050469,-0.001356 7,0.1035043,-0.0032013,0.0164232,0.0817698,0.0399973,0.0786647,-0.0175 545,0.0518796,-0.0164218,0.0042415,0.0664461,0.018129,0.0137378,-0.045 2231,0.10321,-0.0285439,0.0191798,0.0064963,-0.1226774,-0.0032162,0.00 72122,-0.0130313,0.0686743,-0.2495065,-0.1084926,-0.171693,0.0747196,- 0.0437738,-0.0611709,-0.1316161,-0.2789041,-0.0342257,0.0734747,-0.016 1985,0.0853875,-0.0469888,0.0198098,0.056271,0.1487423,0.0920868,-0.00 48175,-0.2495466,0.1083883,-0.1716899,-0.0748283,-0.0437742,0.0610474, -0.1318162,0.2788389,-0.0342004,0.0734401,0.0162246,0.0854162,0.047012 1,0.0198608,-0.0562139,0.1488042,-0.0919878,-0.0048344,0.0537665,-0.01 52381,-0.0050486,0.0013146,0.1034956,0.003214,0.0164632,-0.0817867,0.0 400025,0.0786351,0.0175863,0.0519233,0.0164686,0.0042751,-0.0664121,0. 0181377,-0.0137263,-0.0452341,0.1032017,0.0286784,0.0191767,-0.0063513 ,-0.1226576,0.0032184,0.0072064,0.0130185,0.0686716,-0.1902194,0.02600 41,-0.0667959,-0.1429177,0.0131954,-0.0423974,-0.1328518,-0.0834041,0. 0328761,0.0655062,0.0039396,0.0131025,0.0512118,0.0087315,0.0522017,0. 0091499,0.0548178,-0.046916,0.0651206,0.0928103,0.0739597,0.0778957,0. 0169435,-0.0239923,0.0648389,-0.026262,-0.0103812,-0.1903028,-0.026179 5,-0.0668145,0.1427888,0.0132998,0.0423342,-0.1327906,0.0833384,0.0329 066,0.0652518,-0.0927934,0.0739224,-0.0778829,0.0168175,0.0240454,0.06 47952,0.0262979,-0.0103419,0.0655333,-0.0038704,0.013141,-0.0511598,0. 008708,-0.0521741,0.0091725,-0.0548036,-0.046954|Polar=65.7823488,-0.0 023987,73.8348525,-7.950368,-0.0013078,45.4133308|PolarDeriv=-18.34583 91,-0.8346837,-0.2875631,-7.7841277,1.4615349,1.0804497,-0.0071923,1.5 942358,1.8139227,-0.1593753,1.679596,1.7764215,1.3828827,1.4262846,5.1 71872,2.1700194,3.5162161,-0.6187442,2.0130865,0.2514894,-0.4494858,2. 2540796,-0.6510674,-0.3683607,0.491393,-0.1598179,0.7995946,0.3910586, 1.0663344,-0.6662114,1.4500821,0.0869323,0.7033074,0.2195576,0.6166034 ,6.0441438,0.3685538,1.4809311,-0.3527033,0.0226134,-0.2385406,-0.4536 961,0.1965226,0.0908525,10.6649461,0.0162743,0.3412044,0.1636632,0.190 4018,-0.1554524,-0.5115579,-0.0953364,1.7215811,0.2617534,11.4941152,2 .5307843,1.8449116,3.7054018,0.6635494,-1.1358069,-9.7539437,-0.184875 8,-5.4042329,-8.3297828,-0.1165142,-1.2117287,-2.9603709,0.4848108,-3. 5101175,-2.9738145,-2.824535,0.4792671,3.6682675,1.7640821,1.4606136,- 1.9737307,-0.6329734,1.0473763,1.3720622,2.0932061,2.260655,-1.3424442 ,-1.8415667,1.3269112,-2.3346744,-1.4977676,-0.9332977,3.2225905,2.510 5477,-4.2006949,11.491309,-2.5244977,1.8380936,3.6994755,-0.6614127,-1 .1367897,9.7619179,-0.1839375,5.4055105,8.3323101,-0.1132603,1.211236, -2.9596,-0.4842485,-3.5107364,-2.9752949,2.8231077,0.4793983,3.6712231 ,-1.763765,1.4597069,-1.975028,0.6328256,1.048341,-1.3721969,2.0923978 ,-2.2566747,1.3422606,-1.8402429,-1.3262494,-2.3366662,1.4967734,-0.93 11845,3.2244729,-2.5084367,-4.2012873,-18.3468322,0.8218787,-0.2848284 ,-7.7815574,-1.4665912,1.0817839,-0.0072589,1.5963375,-1.8127334,0.152 8796,1.6795275,-1.775862,1.3844514,-1.4288201,5.170761,2.1723254,-3.51 4956,-0.6185248,2.0134516,-0.2498622,-0.4493052,2.2536092,0.6516612,-0 .3688363,-0.4898787,-0.1597551,-0.8003134,-0.3901916,1.0665396,0.66579 78,1.4500423,-0.0863671,0.7031963,0.2197428,-0.6167508,6.044206,0.3706 536,-1.4805122,-0.3479388,0.0223619,0.2383741,-0.4536598,-0.1964285,0. 0965914,-10.6648961,-0.0164563,0.3408164,-0.1639051,0.1902086,0.155927 6,-0.5118738,-0.094254,-1.7216355,0.2615481,8.00794,4.4724189,-1.43327 6,4.3503427,1.6486103,1.1461951,22.6355154,0.1492667,-1.6892663,9.9537 635,-0.4418617,-0.9309612,2.0395984,2.123604,-0.604117,1.9180334,-3.13 87088,0.2098772,-2.1074062,0.668065,0.2321262,-2.0583552,-0.1418312,-0 .4639349,0.2661163,-1.1419216,2.8890364,0.3102738,-2.0449108,1.5775402 ,-0.9182243,0.6230396,-1.7053895,-1.6757439,2.9949611,-5.0652939,-5.11 30453,1.833998,-1.0115149,1.4843319,-0.8450937,-0.8528256,1.1440028,-2 .4362772,3.022011,-1.0482769,1.3591896,1.0345096,1.1519077,-1.7067719, 1.3901988,-2.7868801,2.3022474,2.8910563,8.0303723,-4.4660605,-1.43959 24,4.3559334,-1.6463494,1.1435661,-22.630268,0.1307518,1.6885783,-9.95 06524,-0.4507153,0.9315619,2.0379382,-2.1226498,-0.6085331,1.9125542,3 .1394857,0.2112187,-5.1110447,-1.8357743,-1.0124462,1.4822728,0.845157 2,-0.8515228,-1.1445922,-2.4371029,-3.0272039,1.0485075,1.3604287,-1.0 351081,1.1489433,1.7067435,1.392948,-2.7846546,-2.3040507,2.8892163,-2 .1048049,-0.6684918,0.2332022,-2.0576233,0.1421467,-0.4622794,-0.26577 11,-1.1399517,-2.888934,-0.3101485,-2.0445647,-1.5776155,-0.9169208,-0 .6220383,-1.7054761,-1.6733178,-2.9956767,-5.0671401|HyperPolar=51.049 7487,0.0242169,-7.9520434,-0.0105385,9.8828105,0.0085776,-11.4331232,- 1.6576476,-0.0010432,-0.872259|PG=C01 [X(C6H10)]|NImag=1||0.23839374,- 0.13862880,0.74814160,-0.26082024,-0.02287750,0.63696764,-0.05056130,- 0.02502135,0.08227437,0.07684703,-0.02057857,-0.10645312,0.10120838,0. 02965537,0.10796299,0.10292325,0.09924992,-0.31310162,-0.09866398,-0.1 0960039,0.32676944,-0.04958888,0.01613178,0.00805199,0.00243337,-0.009 16280,0.00139338,0.04682586,0.02762189,-0.36724420,0.03572330,0.001218 65,-0.00877878,-0.00038657,-0.02810093,0.38988263,0.01113663,0.0382079 0,-0.06714288,-0.00152858,0.03160396,0.00067489,-0.01108631,-0.0385366 4,0.06111558,-0.17328833,0.11936374,0.15164961,-0.01243876,0.00216999, 0.00257239,0.00343422,-0.00267545,-0.00014285,0.44739966,0.02232351,-0 .21630591,-0.08489191,0.00234046,0.01769772,0.01754618,0.03187828,-0.0 1330733,-0.02230058,-0.01730310,0.72606799,0.11626852,-0.09960501,-0.2 3267249,0.03134419,-0.01604248,-0.01035505,-0.00311130,0.00580917,0.00 605461,-0.30456281,-0.03551130,0.55085242,-0.00129432,-0.01230498,0.02 018752,0.00300040,0.00365473,0.00313366,-0.00350823,-0.00073129,-0.003 32979,-0.13108202,-0.06117125,0.11702876,0.12709635,0.01118421,0.01206 647,-0.01909311,0.00364418,-0.00126723,-0.00174460,-0.00105288,0.00108 054,-0.00029538,-0.06513037,-0.13699452,0.10435428,0.07158362,0.145190 46,0.01399580,0.01231614,-0.01343945,0.00667798,-0.00070747,0.00117182 ,-0.00411143,-0.00137156,-0.00146500,0.11906728,0.10861030,-0.21715412 ,-0.13568226,-0.11207340,0.22594296,0.03260773,0.02475412,-0.00170156, -0.00712331,-0.00232115,-0.00346192,0.00010191,0.00291735,0.00513823,- 0.10292870,0.02289037,0.03732818,0.00437714,-0.02092688,0.00070952,0.4 4736653,0.10574068,-0.04131508,-0.02171473,-0.01214412,-0.00489160,-0. 00460802,-0.00142649,-0.00006083,-0.00351184,-0.02275689,-0.31322136,0 .04530599,-0.00183604,-0.01427975,-0.00649661,0.01714634,0.72608536,-0 .03340301,-0.02421042,0.01625093,0.00077196,0.00164966,0.00186242,0.00 952195,-0.00069508,0.00210462,0.03735696,-0.04529507,-0.13372260,-0.00 005782,0.03013199,0.00314228,-0.30458202,0.03532559,0.55087002,0.00784 112,-0.00068084,0.00305043,-0.00076738,0.00017260,-0.00035642,0.000119 04,-0.00008222,0.00008075,0.00436216,0.00184970,-0.00003764,-0.0028279 9,0.00002553,-0.00279334,-0.13115755,0.06116246,0.11709781,0.12718155, -0.00136000,-0.00617720,0.00190788,-0.00031049,0.00013057,-0.00016875, 0.00147707,-0.00071982,-0.00074934,0.02093855,-0.01426367,-0.03013358, -0.00002777,0.00095983,0.00048886,0.06512299,-0.13689776,-0.10427485,- 0.07158285,0.14508215,0.00412210,0.00005385,0.00296215,-0.00058082,0.0 0047279,-0.00012279,0.00011984,0.00000468,0.00005887,0.00070658,0.0064 9677,0.00314099,-0.00279284,-0.00049053,-0.00046542,0.11913922,-0.1085 3017,-0.21717499,-0.13575700,0.11198181,0.22596549,-0.10183179,0.00557 661,0.00826282,0.01257809,0.00384711,0.00679742,0.00145938,0.00006288, 0.00222160,0.03269196,-0.10568980,-0.03342438,0.00783882,0.00136842,0. 00412192,-0.17319169,-0.02230380,0.11620364,-0.00129391,-0.01119372,0. 01400326,0.23821227,-0.00564108,-0.00523146,0.00553576,0.00124650,-0.0 0113862,0.00036566,-0.00217846,-0.00007649,-0.00022724,-0.02470563,-0. 04140368,0.02418494,0.00068965,-0.00617589,-0.00005186,-0.11934469,-0. 21641003,0.09968395,0.01229485,0.01206679,-0.01230555,0.13831875,0.748 32063,0.00826232,-0.00552998,-0.00460308,-0.00073192,-0.00326854,0.000 13774,-0.00083570,-0.00044007,-0.00161812,-0.00171673,0.02170546,0.016 25197,0.00305184,-0.00190655,0.00296234,0.15159095,0.08499829,-0.23266 734,0.02017597,0.01910819,-0.01343990,-0.26083034,0.02271249,0.6369724 5,0.01258013,-0.00123721,-0.00073447,0.00041362,-0.00044532,-0.0002298 4,-0.00080965,-0.00017684,-0.00061450,-0.00713245,0.01214140,0.0007732 8,-0.00076728,0.00030994,-0.00058040,-0.01243449,-0.00236056,0.0313329 5,0.00300529,-0.00364184,0.00667714,-0.05059488,0.02505208,0.08233920, 0.07688338,-0.00383808,-0.00114219,0.00326798,0.00044729,-0.00241746,- 0.00030675,0.00007717,0.00034315,-0.00002535,0.00231996,-0.00488186,-0 .00164915,-0.00017316,0.00013069,-0.00047316,-0.00219020,0.01769436,0. 01606441,-0.00365215,-0.00127210,0.00071170,0.02060829,-0.10641099,-0. 10114036,-0.02966779,0.10791108,0.00679670,-0.00036124,0.00013774,-0.0 0022990,0.00030652,0.00070168,-0.00061623,-0.00016563,0.00046475,-0.00 346440,0.00460464,0.00186230,-0.00035647,0.00016854,-0.00012276,0.0025 8404,-0.01754195,-0.01035565,0.00313238,0.00174652,0.00117190,0.102983 57,-0.09916774,-0.31310892,-0.09873388,0.10952087,0.32677865,0.0014586 6,0.00217940,-0.00083589,-0.00080980,-0.00007795,-0.00061637,0.0006260 7,0.00019160,0.00001131,0.00010295,0.00142660,0.00952162,0.00011993,-0 .00147644,0.00011975,0.00345280,-0.03186718,-0.00310959,-0.00350953,0. 00105027,-0.00411216,-0.04955996,-0.01593302,0.00807356,0.00242842,0.0 0916995,0.00139376,0.04679020,-0.00006218,-0.00007519,0.00043963,0.000 17616,0.00034324,0.00016521,-0.00019110,-0.00016527,0.00001887,-0.0029 1758,-0.00006214,0.00070098,0.00008276,-0.00072078,-0.00000466,0.00268 621,-0.01332646,-0.00581262,0.00072864,0.00108150,0.00136914,-0.027422 21,-0.36726790,-0.03573803,-0.00121152,-0.00877169,0.00038667,0.027884 78,0.38991381,0.00222166,0.00022870,-0.00161812,-0.00061457,0.00002488 ,0.00046475,0.00001133,-0.00001889,0.00030494,0.00513582,0.00351515,0. 00210464,0.00008028,0.00074944,0.00005896,-0.00015740,0.02229913,0.006 05588,-0.00332995,0.00029339,-0.00146475,0.01115914,-0.03822085,-0.067 14797,-0.00150812,-0.03160540,0.00067284,-0.01110855,0.03855142,0.0611 2105,0.08686404,0.01230830,-0.00316516,-0.01917074,-0.00595174,-0.0108 5462,-0.00041288,0.00044000,-0.00123691,-0.04798129,0.06806974,0.02573 741,-0.00240632,0.00039902,-0.00145775,-0.02641778,-0.05871973,0.02089 678,-0.00203210,-0.00053889,-0.00125593,0.06164798,0.00709645,-0.00295 068,-0.00761445,0.00272350,-0.00525713,-0.00250907,0.00011672,-0.00218 218,0.19115835,0.10899957,-0.01181022,0.00036269,-0.01279733,-0.004063 92,-0.00853690,-0.00901044,-0.00124130,-0.00605876,-0.03904488,0.07434 663,0.03300494,-0.00346760,0.00029581,-0.00227727,-0.02778649,-0.07762 399,0.02991632,-0.00374389,-0.00035115,-0.00194073,0.10164341,-0.00453 191,-0.00256374,-0.01199329,0.00295355,-0.00761065,-0.00218402,0.00033 143,-0.00217196,-0.15153551,0.71657751,0.02942865,0.00455070,-0.017534 31,-0.01527364,-0.00399517,-0.00915711,0.00108278,0.00082730,0.0000954 1,-0.00922262,0.01963293,0.00727995,-0.00068692,0.00022405,-0.00072364 ,-0.00349514,-0.02143677,0.01029542,-0.00094472,-0.00005435,-0.0004745 4,0.02293606,0.00408276,-0.00394111,-0.00378612,0.00168889,-0.00168767 ,-0.00107446,0.00025155,-0.00092575,-0.18572611,-0.05581917,0.66690030 ,-0.02135222,0.00255237,-0.01005990,0.00000329,0.00012634,0.00016725,0 .00111386,-0.00003883,0.00066092,0.00437530,-0.01043979,-0.00666455,0. 00018840,-0.00016370,0.00042455,0.00382593,0.00930097,-0.00261254,0.00 032380,0.00013269,0.00019351,-0.01099635,0.00060642,0.00048214,0.00145 416,-0.00035075,0.00088537,0.00010876,0.00006575,0.00026591,-0.0352040 6,0.00464734,0.03729866,0.04472534,-0.00342668,0.00094922,-0.00272210, -0.00020047,-0.00016555,0.00002855,-0.00006772,0.00005056,-0.00006654, 0.00116812,-0.00125851,-0.00108254,0.00007952,0.00010547,0.00007859,0. 00028428,0.00111230,-0.00038679,0.00014972,-0.00003872,0.00001696,-0.0 0157499,-0.00081422,0.00002690,0.00000817,-0.00002728,0.00001367,0.000 25312,-0.00000040,0.00020324,-0.00830407,-0.13978759,0.13141693,0.0154 8732,0.15081538,-0.00524119,0.00023517,-0.00370687,0.00003451,-0.00024 466,0.00038421,-0.00017292,-0.00067590,-0.00006543,0.00272979,-0.00304 924,0.00039905,-0.00020665,-0.00000260,0.00003342,0.00054729,0.0031812 6,-0.00081955,0.00011761,-0.00002107,0.00005559,-0.00267938,-0.0006583 2,0.00026438,0.00046514,-0.00014292,0.00030044,0.00011770,-0.00001978, 0.00018418,0.03951963,0.14296477,-0.30167320,-0.03778542,-0.14635517,0 .31383286,-0.02205088,0.00191024,0.00548371,0.00083284,0.00125257,0.00 098329,0.00027320,-0.00048642,0.00044044,0.00367392,-0.00823734,-0.004 96640,0.00048516,-0.00018965,0.00031973,0.00144813,0.00953357,-0.00354 148,0.00049053,-0.00001911,0.00025210,-0.01050258,-0.00076876,0.000830 65,0.00093034,-0.00003711,0.00058992,0.00033391,-0.00002340,0.00016654 ,-0.10117376,0.09225226,0.12093006,0.00036807,0.00031787,0.00063034,0. 11306650,-0.00413559,0.00092097,0.00000122,0.00006119,0.00017298,0.000 57476,-0.00003839,-0.00010142,0.00017272,0.00088769,-0.00154849,-0.000 28223,0.00011737,0.00003217,0.00010192,-0.00014964,0.00160102,-0.00047 079,0.00008860,-0.00003571,0.00006277,-0.00184017,-0.00090788,-0.00031 240,0.00029768,-0.00006385,0.00017426,0.00026362,0.00000689,0.00019923 ,0.07450715,-0.13552561,-0.10289131,-0.00988654,0.01033504,0.01280169, -0.07938150,0.14689503,-0.01018734,0.00161926,0.00079139,-0.00080819,- 0.00003761,0.00162864,0.00067925,0.00020645,0.00015570,0.00131578,-0.0 0444993,-0.00160687,0.00025772,-0.00003421,0.00034483,0.00152667,0.004 85759,-0.00190766,0.00019939,0.00006296,0.00013240,-0.00574802,0.00046 347,0.00038744,0.00064717,-0.00017734,0.00032734,0.00002899,0.00004837 ,0.00000302,0.11803827,-0.10344193,-0.22959949,0.01425533,-0.01636052, -0.01775989,-0.12182783,0.12003737,0.24024056,0.06172292,-0.00705273,- 0.00295644,-0.00762213,-0.00273072,-0.00526319,-0.00251017,-0.00011824 ,-0.00218372,-0.02647514,0.05875313,0.02092023,-0.00203440,0.00053806, -0.00125689,-0.04796517,-0.06815413,0.02575552,-0.00240860,-0.00040054 ,-0.00145951,0.08694608,-0.01224048,-0.00315942,-0.01917901,0.00594142 ,-0.01085781,-0.00042033,-0.00043909,-0.00124175,-0.11695819,-0.073312 49,0.00447374,0.01102777,-0.00520316,0.00247890,0.01119118,0.01936283, 0.00292191,0.19096632,-0.10160202,-0.00460382,0.00256651,0.01198819,0. 00295989,0.00760866,0.00218138,0.00033243,0.00217043,0.02781908,-0.077 56667,-0.02990815,0.00374227,-0.00034864,0.00193963,0.03896700,0.07433 059,-0.03298277,0.00346642,0.00029752,0.00227661,-0.10893356,-0.011890 48,-0.00037093,0.01278515,-0.00405157,0.00852822,0.00901223,-0.0012365 3,0.00605788,0.07350664,-0.38396263,0.02598430,-0.01185850,-0.01760145 ,-0.00742211,-0.01543574,-0.01801353,-0.00281204,0.15119671,0.71676998 ,0.02292494,-0.00406541,-0.00394317,-0.00378370,-0.00169081,-0.0016870 2,-0.00107295,-0.00025199,-0.00092493,-0.00350494,0.02142480,0.0102931 4,-0.00094396,0.00005382,-0.00047422,-0.00920645,-0.01963020,0.0072739 2,-0.00068629,-0.00022462,-0.00072324,0.02942009,-0.00453352,-0.017533 94,-0.01527393,0.00398518,-0.00915485,0.00108403,-0.00082608,0.0000960 7,0.00450311,-0.02605589,-0.12950840,0.00247746,0.03587107,0.00567239, 0.00157559,-0.03142030,0.00498110,-0.18576838,0.05570923,0.66690514,-0 .01050826,0.00076222,0.00083070,0.00093102,0.00003785,0.00059066,0.000 33400,0.00002351,0.00016677,0.00145521,-0.00953652,-0.00354381,0.00049 071,0.00001945,0.00025228,0.00367083,0.00824394,-0.00496715,0.00048535 ,0.00018997,0.00031990,-0.02205823,-0.00192677,0.00548120,0.00083472,- 0.00125239,0.00098348,0.00027315,0.00048666,0.00044098,0.01119689,0.01 546054,0.00155661,0.00603448,0.00216316,0.00154737,-0.00540276,-0.0014 7173,-0.00341342,-0.10106234,-0.09226996,0.12084352,0.11296478,0.00183 574,-0.00090646,0.00031281,-0.00029711,-0.00006406,-0.00017395,-0.0002 6354,0.00000678,-0.00019918,0.00014903,0.00159622,0.00046917,-0.000088 35,-0.00003573,-0.00006265,-0.00088488,-0.00154477,0.00027895,-0.00011 714,0.00003221,-0.00010173,0.00412219,0.00092270,0.00000293,-0.0000609 8,0.00017183,-0.00057427,0.00003883,-0.00010087,-0.00017237,-0.0193434 8,-0.01802469,0.03141319,-0.00130992,-0.00560689,-0.00134111,0.0014675 4,0.00184059,0.00008741,-0.07452124,-0.13569915,0.10300136,0.07939655, 0.14707126,-0.00574965,-0.00046799,0.00038764,0.00064720,0.00017773,0. 00032764,0.00002881,-0.00004842,0.00000292,0.00153053,-0.00485783,-0.0 0190859,0.00019948,-0.00006285,0.00013245,0.00131326,0.00445192,-0.001 60739,0.00025783,0.00003445,0.00034482,-0.01018842,-0.00162591,0.00079 114,-0.00080771,0.00003661,0.00162801,0.00067953,-0.00020630,0.0001557 9,0.00291660,0.00281091,0.00498960,0.00211394,0.00006917,0.00186151,-0 .00341344,-0.00008939,0.00001923,0.11795488,0.10354715,-0.22953428,-0. 12172968,-0.12014714,0.24016731,-0.01099238,-0.00061289,0.00048251,0.0 0145375,0.00035170,0.00088505,0.00010888,-0.00006566,0.00026600,0.0038 3129,-0.00929540,-0.00261129,0.00032364,-0.00013251,0.00019327,0.00436 768,0.01044098,-0.00666395,0.00018821,0.00016368,0.00042460,-0.0213452 0,-0.00256583,-0.01006302,0.00000215,-0.00012593,0.00016661,0.00111383 ,0.00003938,0.00066088,0.01101336,0.01187282,0.00250318,-0.00599653,-0 .00113419,-0.00210273,0.00603620,0.00131743,0.00211431,-0.03521878,-0. 00456530,0.03741186,0.00036045,0.00987675,0.01424683,0.04475344,0.0015 6740,-0.00081342,-0.00002681,-0.00000712,-0.00002706,-0.00001302,-0.00 025293,-0.00000062,-0.00020302,-0.00028227,0.00110557,0.00038497,-0.00 014949,-0.00003891,-0.00001681,-0.00116474,-0.00125199,0.00107754,-0.0 0007944,0.00010556,-0.00007836,0.00341059,0.00094943,0.00271634,0.0002 0095,-0.00016567,-0.00002844,0.00006820,0.00005036,0.00006702,0.005225 90,-0.01758191,-0.03587582,0.00112882,0.00193266,0.00074999,-0.0021550 3,-0.00560820,-0.00006930,0.00838068,-0.13971595,-0.13134665,-0.000326 49,0.01034102,0.01637789,-0.01556504,0.15071913,-0.00267914,0.00065592 ,0.00026449,0.00046509,0.00014321,0.00030038,0.00011751,0.00001983,0.0 0018407,0.00054962,-0.00318037,-0.00081935,0.00011746,0.00002110,0.000 05554,0.00272714,0.00305052,0.00039971,-0.00020679,0.00000250,0.000033 42,-0.00523898,-0.00023806,-0.00370708,0.00003407,0.00024480,0.0003842 0,-0.00017323,0.00067564,-0.00006552,0.00247467,0.00741738,0.00566454, -0.00210262,-0.00075141,0.00103690,0.00154677,0.00134048,0.00186226,0. 03964193,-0.14289263,-0.30173771,0.00064061,-0.01279340,-0.01775780,-0 .03791411,0.14628450,0.31390194||0.00001220,-0.00001576,-0.00001765,0. 00000058,0.00000046,0.00000171,-0.00000093,-0.00000043,-0.00000008,-0. 00001121,0.00001555,0.00001667,-0.00000108,0.00000011,-0.00000044,-0.0 0001254,-0.00001539,0.00001649,-0.00000241,0.00000004,-0.00000136,0.00 001658,0.00001594,-0.00001502,0.00000184,-0.00000062,0.00000417,-0.000 00314,0.00000060,0.00000003,0.00000729,-0.00003160,-0.00000119,-0.0000 0451,0.00000102,-0.00000004,-0.00000127,0.00000085,0.00000043,0.000003 30,0.00003006,-0.00000219,-0.00000072,-0.00000152,-0.00000066,-0.00000 397,0.00000068,-0.00000087|||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:21:20 2015.