Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3172. 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-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair transitio n state hf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom= connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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 -0.97767 -1.2059 -0.25667 H -0.82288 -1.27778 -1.31725 H -1.30165 -2.1254 0.19865 C -1.41275 0.00041 0.27773 C -0.97711 1.20634 -0.25692 H -1.80478 0.00059 1.27961 H -0.82265 1.27789 -1.31757 H -1.30036 2.12614 0.19829 C 0.97777 1.20583 0.25691 H 0.82339 1.27742 1.31758 H 1.3015 2.12547 -0.19828 C 1.41271 -0.00033 -0.27777 C 0.97697 -1.20635 0.25669 H 1.80473 -0.00038 -1.27964 H 0.82269 -1.27798 1.31735 H 1.30051 -2.12602 -0.19859 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0213 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8283 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8814 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 96.3966 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0091 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5763 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8521 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.498 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1953 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1975 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.8747 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 119.0151 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8433 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8273 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 96.4282 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 100.5574 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 96.4302 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.558 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.84 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8275 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8738 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0163 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.495 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1999 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1973 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8556 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 96.4257 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 100.5757 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.8676 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 119.0064 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8273 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -35.7655 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.5213 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 177.7801 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 18.0669 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4616 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2516 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 66.371 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -172.2919 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.5329 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -177.8763 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.5393 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 59.2197 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9705 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 66.3666 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -177.8744 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 35.7869 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -177.7623 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4702 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -164.5003 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -18.0495 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2426 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -66.3464 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 177.8969 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9945 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 172.3115 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5549 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -66.3476 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.5558 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -59.2009 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 177.8966 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4734 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.2442 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 35.7838 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -164.4987 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -177.7645 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -18.0469 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4685 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -35.7908 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 177.7873 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2496 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 164.4912 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 18.0693 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.977668 -1.205903 -0.256667 2 1 0 -0.822880 -1.277780 -1.317246 3 1 0 -1.301651 -2.125397 0.198653 4 6 0 -1.412752 0.000408 0.277726 5 6 0 -0.977108 1.206344 -0.256917 6 1 0 -1.804775 0.000594 1.279607 7 1 0 -0.822654 1.277890 -1.317569 8 1 0 -1.300357 2.126142 0.198295 9 6 0 0.977765 1.205834 0.256914 10 1 0 0.823386 1.277424 1.317577 11 1 0 1.301498 2.125470 -0.198275 12 6 0 1.412708 -0.000327 -0.277769 13 6 0 0.976972 -1.206351 0.256686 14 1 0 1.804734 -0.000377 -1.279644 15 1 0 0.822689 -1.277978 1.317348 16 1 0 1.300506 -2.126016 -0.198587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075987 1.801561 0.000000 4 C 1.389266 2.127357 2.130174 0.000000 5 C 2.412247 2.705357 3.378367 1.389211 0.000000 6 H 2.121292 3.056469 2.437506 1.075847 2.121266 7 H 2.705323 2.555670 3.756425 2.127238 1.074225 8 H 3.378409 3.756532 4.251539 2.130185 1.075982 9 C 3.147056 3.447991 4.036859 2.677323 2.021274 10 H 3.448036 4.022630 4.164968 2.777115 2.392876 11 H 4.036838 4.164996 5.000380 3.479888 2.457698 12 C 2.677266 2.776734 3.480034 2.879548 2.677258 13 C 2.020928 2.392035 2.457668 2.677217 3.146953 14 H 3.200240 2.921905 4.043599 3.574579 3.200123 15 H 2.392489 3.106281 2.546058 2.777100 3.448106 16 H 2.457653 2.545520 2.632303 3.479989 4.036775 6 7 8 9 10 6 H 0.000000 7 H 3.056365 0.000000 8 H 2.437545 1.801548 0.000000 9 C 3.200162 2.392843 2.457691 0.000000 10 H 2.922151 3.106998 2.546252 1.074227 0.000000 11 H 4.043287 2.546220 2.631904 1.075979 1.801549 12 C 3.574580 2.777024 3.479832 1.389204 2.127223 13 C 3.200188 3.447954 4.036725 2.412186 2.705220 14 H 4.424740 2.922083 4.043263 2.121281 3.056366 15 H 2.922284 4.022736 4.165050 2.705161 2.555402 16 H 4.043551 4.164913 5.000286 3.378294 3.756301 11 12 13 14 15 11 H 0.000000 12 C 2.130188 0.000000 13 C 3.378364 1.389245 0.000000 14 H 2.437587 1.075843 2.121290 0.000000 15 H 3.756306 2.127184 1.074215 3.056312 0.000000 16 H 4.251486 2.130120 1.075979 2.437472 1.801538 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 0.977668 1.205903 -0.256667 2 1 0 0.822880 1.277780 -1.317246 3 1 0 1.301651 2.125397 0.198653 4 6 0 1.412752 -0.000408 0.277726 5 6 0 0.977108 -1.206344 -0.256917 6 1 0 1.804775 -0.000594 1.279607 7 1 0 0.822654 -1.277890 -1.317569 8 1 0 1.300357 -2.126142 0.198295 9 6 0 -0.977765 -1.205834 0.256914 10 1 0 -0.823386 -1.277424 1.317577 11 1 0 -1.301498 -2.125470 -0.198275 12 6 0 -1.412708 0.000327 -0.277769 13 6 0 -0.976972 1.206351 0.256686 14 1 0 -1.804734 0.000377 -1.279644 15 1 0 -0.822689 1.277978 1.317348 16 1 0 -1.300506 2.126016 -0.198587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910575 4.0319470 2.4711349 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 231.7454460349 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair transition state hf.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=4724635. 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) = -231.619322348 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 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=4700965. 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= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03229 -0.95515 -0.87205 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63085 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50795 -0.50748 -0.50300 Alpha occ. eigenvalues -- -0.47904 -0.33695 -0.28115 Alpha virt. eigenvalues -- 0.14423 0.20658 0.28004 0.28800 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33093 0.34103 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38827 0.41865 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88005 0.88839 0.89365 Alpha virt. eigenvalues -- 0.93597 0.97947 0.98268 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07492 1.09161 1.12138 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26115 1.28955 1.29581 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40628 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48873 1.61266 1.62741 1.67683 Alpha virt. eigenvalues -- 1.77716 1.95803 2.00035 2.28235 2.30782 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372872 0.397086 0.387656 0.438386 -0.112858 -0.042360 2 H 0.397086 0.474356 -0.024065 -0.049728 0.000559 0.002273 3 H 0.387656 -0.024065 0.471757 -0.044490 0.003385 -0.002376 4 C 0.438386 -0.049728 -0.044490 5.303596 0.438520 0.407683 5 C -0.112858 0.000559 0.003385 0.438520 5.372797 -0.042355 6 H -0.042360 0.002273 -0.002376 0.407683 -0.042355 0.468675 7 H 0.000553 0.001855 -0.000042 -0.049751 0.397096 0.002273 8 H 0.003385 -0.000042 -0.000062 -0.044489 0.387649 -0.002377 9 C -0.018448 0.000461 0.000187 -0.055690 0.093260 0.000216 10 H 0.000460 -0.000005 -0.000011 -0.006379 -0.020949 0.000396 11 H 0.000187 -0.000011 0.000000 0.001080 -0.010529 -0.000016 12 C -0.055719 -0.006383 0.001081 -0.052542 -0.055704 0.000010 13 C 0.093431 -0.021005 -0.010537 -0.055723 -0.018455 0.000215 14 H 0.000215 0.000397 -0.000016 0.000009 0.000215 0.000004 15 H -0.020979 0.000959 -0.000562 -0.006379 0.000461 0.000397 16 H -0.010543 -0.000563 -0.000290 0.001081 0.000187 -0.000016 7 8 9 10 11 12 1 C 0.000553 0.003385 -0.018448 0.000460 0.000187 -0.055719 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006383 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001081 4 C -0.049751 -0.044489 -0.055690 -0.006379 0.001080 -0.052542 5 C 0.397096 0.387649 0.093260 -0.020949 -0.010529 -0.055704 6 H 0.002273 -0.002377 0.000216 0.000396 -0.000016 0.000010 7 H 0.474355 -0.024073 -0.020949 0.000956 -0.000560 -0.006380 8 H -0.024073 0.471756 -0.010527 -0.000560 -0.000291 0.001080 9 C -0.020949 -0.010527 5.372786 0.397096 0.387649 0.438523 10 H 0.000956 -0.000560 0.397096 0.474357 -0.024072 -0.049754 11 H -0.000560 -0.000291 0.387649 -0.024072 0.471754 -0.044487 12 C -0.006380 0.001080 0.438523 -0.049754 -0.044487 5.303659 13 C 0.000460 0.000187 -0.112884 0.000553 0.003386 0.438371 14 H 0.000396 -0.000016 -0.042353 0.002273 -0.002376 0.407683 15 H -0.000005 -0.000011 0.000555 0.001856 -0.000042 -0.049756 16 H -0.000011 0.000000 0.003387 -0.000042 -0.000062 -0.044494 13 14 15 16 1 C 0.093431 0.000215 -0.020979 -0.010543 2 H -0.021005 0.000397 0.000959 -0.000563 3 H -0.010537 -0.000016 -0.000562 -0.000290 4 C -0.055723 0.000009 -0.006379 0.001081 5 C -0.018455 0.000215 0.000461 0.000187 6 H 0.000215 0.000004 0.000397 -0.000016 7 H 0.000460 0.000396 -0.000005 -0.000011 8 H 0.000187 -0.000016 -0.000011 0.000000 9 C -0.112884 -0.042353 0.000555 0.003387 10 H 0.000553 0.002273 0.001856 -0.000042 11 H 0.003386 -0.002376 -0.000042 -0.000062 12 C 0.438371 0.407683 -0.049756 -0.044494 13 C 5.372950 -0.042359 0.397090 0.387658 14 H -0.042359 0.468677 0.002274 -0.002377 15 H 0.397090 0.002274 0.474379 -0.024068 16 H 0.387658 -0.002377 -0.024068 0.471780 Mulliken charges: 1 1 C -0.433325 2 H 0.223856 3 H 0.218384 4 C -0.225185 5 C -0.433281 6 H 0.207358 7 H 0.223827 8 H 0.218391 9 C -0.433270 10 H 0.223824 11 H 0.218391 12 C -0.225188 13 C -0.433338 14 H 0.207353 15 H 0.223831 16 H 0.218373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 4 C -0.017827 5 C 0.008937 9 C 0.008945 12 C -0.017836 13 C 0.008866 APT charges: 1 1 C -0.980130 2 H 0.401318 3 H 0.531938 4 C -0.373914 5 C -0.980155 6 H 0.467586 7 H 0.401451 8 H 0.531902 9 C -0.980150 10 H 0.401450 11 H 0.531906 12 C -0.373857 13 C -0.980262 14 H 0.467608 15 H 0.401393 16 H 0.531916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046874 4 C 0.093673 5 C -0.046802 9 C -0.046794 12 C 0.093751 13 C -0.046954 Electronic spatial extent (au): = 569.9694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6434 ZZ= -36.8758 XY= 0.0023 XZ= 2.0269 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4079 YY= 3.3202 ZZ= 2.0877 XY= 0.0023 XZ= 2.0269 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0042 ZZZ= 0.0005 XYY= -0.0001 XXY= 0.0008 XXZ= 0.0016 XZZ= -0.0013 YZZ= -0.0006 YYZ= -0.0004 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7882 YYYY= -308.1888 ZZZZ= -86.4979 XXXY= 0.0159 XXXZ= 13.2524 YYYX= 0.0059 YYYZ= -0.0039 ZZZX= 2.6578 ZZZY= -0.0011 XXYY= -111.4993 XXZZ= -73.4852 YYZZ= -68.8230 XXYZ= -0.0002 YYXZ= 4.0275 ZZXY= -0.0007 N-N= 2.317454460349D+02 E-N=-1.001831648958D+03 KE= 2.312264076835D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.863 0.002 69.205 7.395 -0.003 45.874 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 0.000102598 -0.000016587 0.000011582 2 1 -0.000050991 -0.000001177 -0.000012610 3 1 0.000008240 -0.000004456 -0.000008002 4 6 0.000041383 0.000018366 -0.000029603 5 6 0.000013238 -0.000000166 0.000033468 6 1 0.000006754 -0.000000905 0.000000466 7 1 0.000014760 0.000008619 0.000000028 8 1 -0.000005656 0.000002019 -0.000003781 9 6 -0.000015073 0.000001526 -0.000034544 10 1 -0.000017598 0.000009153 -0.000000689 11 1 0.000005707 0.000003904 0.000002569 12 6 -0.000032067 0.000033309 0.000015354 13 6 -0.000049610 -0.000026830 0.000013307 14 1 -0.000013289 0.000003794 -0.000007589 15 1 0.000003826 -0.000016775 0.000015932 16 1 -0.000012223 -0.000013794 0.000004113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102598 RMS 0.000023812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069778 RMS 0.000016021 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07447 0.00546 0.01089 0.01454 0.01663 Eigenvalues --- 0.02071 0.02900 0.03078 0.04507 0.04658 Eigenvalues --- 0.04987 0.05227 0.06163 0.06297 0.06413 Eigenvalues --- 0.06665 0.06713 0.06840 0.07153 0.08315 Eigenvalues --- 0.08361 0.08700 0.10399 0.12710 0.13931 Eigenvalues --- 0.16247 0.17247 0.18087 0.36654 0.38836 Eigenvalues --- 0.38930 0.39063 0.39136 0.39259 0.39263 Eigenvalues --- 0.39644 0.39722 0.39826 0.39827 0.47171 Eigenvalues --- 0.51479 0.54414 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R13 R5 1 0.55177 -0.55171 0.14746 0.14745 -0.14743 R12 D3 D39 D17 D35 1 -0.14742 0.11261 0.11260 0.11259 0.11258 RFO step: Lambda0=1.635600611D-08 Lambda=-2.74802667D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028953 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62533 0.00002 0.00000 0.00000 0.00000 2.62534 R4 3.81900 -0.00007 0.00000 -0.00094 -0.00094 3.81806 R5 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 3.81966 -0.00005 0.00000 -0.00159 -0.00159 3.81806 R10 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R11 2.03331 0.00000 0.00000 0.00003 0.00003 2.03333 R12 2.62522 0.00000 0.00000 0.00012 0.00012 2.62534 R13 2.62529 0.00005 0.00000 0.00004 0.00004 2.62534 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.98668 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A2 2.07487 -0.00002 0.00000 -0.00013 -0.00013 2.07474 A3 1.68244 0.00005 0.00000 0.00072 0.00072 1.68316 A4 2.07710 0.00002 0.00000 -0.00003 -0.00003 2.07707 A5 1.75539 -0.00002 0.00000 -0.00010 -0.00010 1.75528 A6 1.77765 -0.00001 0.00000 -0.00003 -0.00003 1.77762 A7 2.10309 0.00002 0.00000 0.00006 0.00006 2.10314 A8 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A9 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A10 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A11 2.07720 0.00001 0.00000 -0.00013 -0.00013 2.07707 A12 1.77750 -0.00001 0.00000 0.00012 0.00012 1.77762 A13 1.98666 0.00000 0.00000 -0.00015 -0.00015 1.98651 A14 1.68299 0.00000 0.00000 0.00017 0.00017 1.68316 A15 1.75506 0.00000 0.00000 0.00023 0.00023 1.75528 A16 1.68303 0.00000 0.00000 0.00013 0.00013 1.68316 A17 1.75507 0.00000 0.00000 0.00022 0.00022 1.75528 A18 1.77744 -0.00001 0.00000 0.00018 0.00018 1.77762 A19 1.98666 0.00000 0.00000 -0.00015 -0.00015 1.98651 A20 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A21 2.07723 0.00001 0.00000 -0.00015 -0.00015 2.07707 A22 2.10303 0.00002 0.00000 0.00011 0.00011 2.10314 A23 2.06298 -0.00002 0.00000 -0.00015 -0.00015 2.06283 A24 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A25 1.77772 -0.00002 0.00000 -0.00009 -0.00009 1.77762 A26 1.68295 0.00002 0.00000 0.00021 0.00021 1.68316 A27 1.75538 -0.00001 0.00000 -0.00009 -0.00009 1.75528 A28 2.07463 0.00000 0.00000 0.00011 0.00011 2.07474 A29 2.07705 0.00002 0.00000 0.00002 0.00002 2.07707 A30 1.98666 -0.00001 0.00000 -0.00015 -0.00015 1.98651 D1 -0.62423 -0.00002 0.00000 -0.00081 -0.00081 -0.62503 D2 2.87144 -0.00003 0.00000 -0.00040 -0.00040 2.87103 D3 3.10285 0.00001 0.00000 -0.00016 -0.00016 3.10268 D4 0.31533 0.00000 0.00000 0.00024 0.00024 0.31556 D5 1.19488 0.00003 0.00000 -0.00001 -0.00001 1.19487 D6 -1.59264 0.00002 0.00000 0.00040 0.00040 -1.59224 D7 1.15839 0.00000 0.00000 0.00000 0.00000 1.15839 D8 -3.00706 0.00000 0.00000 0.00016 0.00016 -3.00690 D9 -0.98669 -0.00001 0.00000 0.00004 0.00004 -0.98664 D10 -3.10453 0.00000 0.00000 -0.00001 -0.00001 -3.10453 D11 -0.98680 0.00000 0.00000 0.00016 0.00016 -0.98664 D12 1.03358 0.00000 0.00000 0.00004 0.00004 1.03362 D13 -0.95942 0.00001 0.00000 -0.00008 -0.00008 -0.95950 D14 1.15832 0.00001 0.00000 0.00008 0.00008 1.15839 D15 -3.10449 0.00000 0.00000 -0.00004 -0.00004 -3.10453 D16 0.62460 -0.00002 0.00000 0.00043 0.00043 0.62503 D17 -3.10254 -0.00001 0.00000 -0.00015 -0.00015 -3.10268 D18 -1.19503 -0.00001 0.00000 0.00016 0.00016 -1.19487 D19 -2.87107 -0.00001 0.00000 0.00004 0.00004 -2.87103 D20 -0.31502 0.00000 0.00000 -0.00054 -0.00054 -0.31556 D21 1.59248 0.00000 0.00000 -0.00024 -0.00024 1.59224 D22 -1.15796 -0.00001 0.00000 -0.00043 -0.00043 -1.15839 D23 3.10489 -0.00001 0.00000 -0.00035 -0.00035 3.10453 D24 0.95983 -0.00002 0.00000 -0.00034 -0.00034 0.95950 D25 3.00740 -0.00001 0.00000 -0.00051 -0.00051 3.00690 D26 0.98707 0.00000 0.00000 -0.00043 -0.00043 0.98664 D27 -1.15798 -0.00001 0.00000 -0.00041 -0.00041 -1.15839 D28 0.98708 0.00000 0.00000 -0.00044 -0.00044 0.98664 D29 -1.03325 0.00000 0.00000 -0.00037 -0.00037 -1.03362 D30 3.10488 -0.00001 0.00000 -0.00035 -0.00035 3.10453 D31 -1.19509 -0.00001 0.00000 0.00021 0.00021 -1.19487 D32 1.59251 0.00000 0.00000 -0.00027 -0.00027 1.59224 D33 0.62454 -0.00002 0.00000 0.00049 0.00049 0.62503 D34 -2.87104 -0.00001 0.00000 0.00001 0.00001 -2.87103 D35 -3.10258 -0.00001 0.00000 -0.00011 -0.00011 -3.10268 D36 -0.31498 0.00000 0.00000 -0.00059 -0.00059 -0.31556 D37 1.19500 0.00001 0.00000 -0.00013 -0.00013 1.19487 D38 -0.62467 0.00000 0.00000 -0.00037 -0.00037 -0.62503 D39 3.10297 -0.00001 0.00000 -0.00029 -0.00029 3.10268 D40 -1.59261 0.00001 0.00000 0.00036 0.00036 -1.59224 D41 2.87091 0.00000 0.00000 0.00012 0.00012 2.87103 D42 0.31537 -0.00001 0.00000 0.00020 0.00020 0.31556 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.292233D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0209 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,8) 1.076 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0213 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8814 -DE/DX = 0.0 ! ! A3 A(2,1,13) 96.3966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0091 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5763 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8521 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.498 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1953 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1975 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.8747 -DE/DX = 0.0 ! ! A11 A(4,5,8) 119.0151 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8433 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8273 -DE/DX = 0.0 ! ! A14 A(7,5,9) 96.4282 -DE/DX = 0.0 ! ! A15 A(8,5,9) 100.5574 -DE/DX = 0.0 ! ! A16 A(5,9,10) 96.4302 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.558 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.84 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8275 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8738 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0163 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.495 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1999 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1973 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8556 -DE/DX = 0.0 ! ! A26 A(1,13,15) 96.4257 -DE/DX = 0.0 ! ! A27 A(1,13,16) 100.5757 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8676 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.0064 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8273 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -35.7655 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.5213 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 177.7801 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 18.0669 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4616 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2516 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 66.371 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -172.2919 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.5329 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -177.8763 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.5393 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 59.2197 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9705 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 66.3666 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -177.8744 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 35.7869 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.7623 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4702 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -164.5003 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -18.0495 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 91.2426 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -66.3464 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 177.8969 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.9945 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 172.3115 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5549 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -66.3476 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.5558 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -59.2009 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 177.8966 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4734 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2442 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 35.7838 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -164.4987 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -177.7645 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -18.0469 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4685 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -35.7908 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 177.7873 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2496 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 164.4912 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 18.0693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977668 -1.205903 -0.256667 2 1 0 -0.822880 -1.277780 -1.317246 3 1 0 -1.301651 -2.125397 0.198653 4 6 0 -1.412752 0.000408 0.277726 5 6 0 -0.977108 1.206344 -0.256917 6 1 0 -1.804775 0.000594 1.279607 7 1 0 -0.822654 1.277890 -1.317569 8 1 0 -1.300357 2.126142 0.198295 9 6 0 0.977765 1.205834 0.256914 10 1 0 0.823386 1.277424 1.317577 11 1 0 1.301498 2.125470 -0.198275 12 6 0 1.412708 -0.000327 -0.277769 13 6 0 0.976972 -1.206351 0.256686 14 1 0 1.804734 -0.000377 -1.279644 15 1 0 0.822689 -1.277978 1.317348 16 1 0 1.300506 -2.126016 -0.198587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075987 1.801561 0.000000 4 C 1.389266 2.127357 2.130174 0.000000 5 C 2.412247 2.705357 3.378367 1.389211 0.000000 6 H 2.121292 3.056469 2.437506 1.075847 2.121266 7 H 2.705323 2.555670 3.756425 2.127238 1.074225 8 H 3.378409 3.756532 4.251539 2.130185 1.075982 9 C 3.147056 3.447991 4.036859 2.677323 2.021274 10 H 3.448036 4.022630 4.164968 2.777115 2.392876 11 H 4.036838 4.164996 5.000380 3.479888 2.457698 12 C 2.677266 2.776734 3.480034 2.879548 2.677258 13 C 2.020928 2.392035 2.457668 2.677217 3.146953 14 H 3.200240 2.921905 4.043599 3.574579 3.200123 15 H 2.392489 3.106281 2.546058 2.777100 3.448106 16 H 2.457653 2.545520 2.632303 3.479989 4.036775 6 7 8 9 10 6 H 0.000000 7 H 3.056365 0.000000 8 H 2.437545 1.801548 0.000000 9 C 3.200162 2.392843 2.457691 0.000000 10 H 2.922151 3.106998 2.546252 1.074227 0.000000 11 H 4.043287 2.546220 2.631904 1.075979 1.801549 12 C 3.574580 2.777024 3.479832 1.389204 2.127223 13 C 3.200188 3.447954 4.036725 2.412186 2.705220 14 H 4.424740 2.922083 4.043263 2.121281 3.056366 15 H 2.922284 4.022736 4.165050 2.705161 2.555402 16 H 4.043551 4.164913 5.000286 3.378294 3.756301 11 12 13 14 15 11 H 0.000000 12 C 2.130188 0.000000 13 C 3.378364 1.389245 0.000000 14 H 2.437587 1.075843 2.121290 0.000000 15 H 3.756306 2.127184 1.074215 3.056312 0.000000 16 H 4.251486 2.130120 1.075979 2.437472 1.801538 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 0.977668 1.205903 -0.256667 2 1 0 0.822880 1.277780 -1.317246 3 1 0 1.301651 2.125397 0.198653 4 6 0 1.412752 -0.000408 0.277726 5 6 0 0.977108 -1.206344 -0.256917 6 1 0 1.804775 -0.000594 1.279607 7 1 0 0.822654 -1.277890 -1.317569 8 1 0 1.300357 -2.126142 0.198295 9 6 0 -0.977765 -1.205834 0.256914 10 1 0 -0.823386 -1.277424 1.317577 11 1 0 -1.301498 -2.125470 -0.198275 12 6 0 -1.412708 0.000327 -0.277769 13 6 0 -0.976972 1.206351 0.256686 14 1 0 -1.804734 0.000377 -1.279644 15 1 0 -0.822689 1.277978 1.317348 16 1 0 -1.300506 2.126016 -0.198587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910575 4.0319470 2.4711349 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|YHL211|13-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck ge om=connectivity||Title Card Required||0,1|C,-0.97766816,-1.20590323,-0 .25666652|H,-0.82288049,-1.27778021,-1.31724563|H,-1.30165064,-2.12539 661,0.19865311|C,-1.41275189,0.00040849,0.27772605|C,-0.9771077,1.2063 4378,-0.25691652|H,-1.80477549,0.00059449,1.27960674|H,-0.82265377,1.2 7788978,-1.31756917|H,-1.3003571,2.12614241,0.1982947|C,0.9777652,1.20 583435,0.25691412|H,0.82338569,1.27742393,1.31757655|H,1.30149844,2.12 547007,-0.19827513|C,1.41270778,-0.00032748,-0.2777692|C,0.97697214,-1 .20635131,0.25668571|H,1.8047341,-0.00037709,-1.2796437|H,0.8226887,-1 .27797844,1.31734812|H,1.30050636,-2.12601596,-0.19858745||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.408e-009|RMSF=2.381e-00 5|Dipole=0.0001023,0.0001828,0.0000204|Polar=0.,0.,0.,0.,0.,0.|Quadrup ole=-4.0206431,2.4684732,1.5521699,0.0017133,-1.5069553,0.0006083|PG=C 01 [X(C6H10)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:06:55 2014. 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair transition state hf.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.97766816,-1.20590323,-0.25666652 H,0,-0.82288049,-1.27778021,-1.31724563 H,0,-1.30165064,-2.12539661,0.19865311 C,0,-1.41275189,0.00040849,0.27772605 C,0,-0.9771077,1.20634378,-0.25691652 H,0,-1.80477549,0.00059449,1.27960674 H,0,-0.82265377,1.27788978,-1.31756917 H,0,-1.3003571,2.12614241,0.1982947 C,0,0.9777652,1.20583435,0.25691412 H,0,0.82338569,1.27742393,1.31757655 H,0,1.30149844,2.12547007,-0.19827513 C,0,1.41270778,-0.00032748,-0.2777692 C,0,0.97697214,-1.20635131,0.25668571 H,0,1.8047341,-0.00037709,-1.2796437 H,0,0.8226887,-1.27797844,1.31734812 H,0,1.30050636,-2.12601596,-0.19858745 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0213 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8283 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8814 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 96.3966 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0091 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5763 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8521 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.498 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1953 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1975 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.8747 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 119.0151 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8433 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8273 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 96.4282 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 100.5574 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 96.4302 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.558 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.84 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8275 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8738 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0163 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.495 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1999 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1973 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8556 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 96.4257 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 100.5757 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.8676 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 119.0064 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8273 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -35.7655 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.5213 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 177.7801 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 18.0669 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4616 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2516 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 66.371 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -172.2919 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.5329 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -177.8763 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.5393 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 59.2197 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9705 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 66.3666 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -177.8744 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 35.7869 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -177.7623 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4702 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -164.5003 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -18.0495 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2426 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -66.3464 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 177.8969 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9945 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 172.3115 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5549 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -66.3476 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.5558 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -59.2009 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 177.8966 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4734 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.2442 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 35.7838 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -164.4987 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -177.7645 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -18.0469 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4685 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -35.7908 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 177.7873 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2496 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 164.4912 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 18.0693 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 -0.977668 -1.205903 -0.256667 2 1 0 -0.822880 -1.277780 -1.317246 3 1 0 -1.301651 -2.125397 0.198653 4 6 0 -1.412752 0.000408 0.277726 5 6 0 -0.977108 1.206344 -0.256917 6 1 0 -1.804775 0.000594 1.279607 7 1 0 -0.822654 1.277890 -1.317569 8 1 0 -1.300357 2.126142 0.198295 9 6 0 0.977765 1.205834 0.256914 10 1 0 0.823386 1.277424 1.317577 11 1 0 1.301498 2.125470 -0.198275 12 6 0 1.412708 -0.000327 -0.277769 13 6 0 0.976972 -1.206351 0.256686 14 1 0 1.804734 -0.000377 -1.279644 15 1 0 0.822689 -1.277978 1.317348 16 1 0 1.300506 -2.126016 -0.198587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075987 1.801561 0.000000 4 C 1.389266 2.127357 2.130174 0.000000 5 C 2.412247 2.705357 3.378367 1.389211 0.000000 6 H 2.121292 3.056469 2.437506 1.075847 2.121266 7 H 2.705323 2.555670 3.756425 2.127238 1.074225 8 H 3.378409 3.756532 4.251539 2.130185 1.075982 9 C 3.147056 3.447991 4.036859 2.677323 2.021274 10 H 3.448036 4.022630 4.164968 2.777115 2.392876 11 H 4.036838 4.164996 5.000380 3.479888 2.457698 12 C 2.677266 2.776734 3.480034 2.879548 2.677258 13 C 2.020928 2.392035 2.457668 2.677217 3.146953 14 H 3.200240 2.921905 4.043599 3.574579 3.200123 15 H 2.392489 3.106281 2.546058 2.777100 3.448106 16 H 2.457653 2.545520 2.632303 3.479989 4.036775 6 7 8 9 10 6 H 0.000000 7 H 3.056365 0.000000 8 H 2.437545 1.801548 0.000000 9 C 3.200162 2.392843 2.457691 0.000000 10 H 2.922151 3.106998 2.546252 1.074227 0.000000 11 H 4.043287 2.546220 2.631904 1.075979 1.801549 12 C 3.574580 2.777024 3.479832 1.389204 2.127223 13 C 3.200188 3.447954 4.036725 2.412186 2.705220 14 H 4.424740 2.922083 4.043263 2.121281 3.056366 15 H 2.922284 4.022736 4.165050 2.705161 2.555402 16 H 4.043551 4.164913 5.000286 3.378294 3.756301 11 12 13 14 15 11 H 0.000000 12 C 2.130188 0.000000 13 C 3.378364 1.389245 0.000000 14 H 2.437587 1.075843 2.121290 0.000000 15 H 3.756306 2.127184 1.074215 3.056312 0.000000 16 H 4.251486 2.130120 1.075979 2.437472 1.801538 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 0.977668 1.205903 -0.256667 2 1 0 0.822880 1.277780 -1.317246 3 1 0 1.301651 2.125397 0.198653 4 6 0 1.412752 -0.000408 0.277726 5 6 0 0.977108 -1.206344 -0.256917 6 1 0 1.804775 -0.000594 1.279607 7 1 0 0.822654 -1.277890 -1.317569 8 1 0 1.300357 -2.126142 0.198295 9 6 0 -0.977765 -1.205834 0.256914 10 1 0 -0.823386 -1.277424 1.317577 11 1 0 -1.301498 -2.125470 -0.198275 12 6 0 -1.412708 0.000327 -0.277769 13 6 0 -0.976972 1.206351 0.256686 14 1 0 -1.804734 0.000377 -1.279644 15 1 0 -0.822689 1.277978 1.317348 16 1 0 -1.300506 2.126016 -0.198587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910575 4.0319470 2.4711349 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 231.7454460349 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair transition state hf.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=4724635. 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) = -231.619322348 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0017 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=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.18D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.81D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.75D-10 5.71D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.45D-11 2.76D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-12 5.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-14 7.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.45D+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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03229 -0.95515 -0.87205 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63085 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50795 -0.50748 -0.50300 Alpha occ. eigenvalues -- -0.47904 -0.33695 -0.28115 Alpha virt. eigenvalues -- 0.14423 0.20658 0.28004 0.28800 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33093 0.34103 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38827 0.41865 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88005 0.88839 0.89365 Alpha virt. eigenvalues -- 0.93597 0.97947 0.98268 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07492 1.09161 1.12138 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26115 1.28955 1.29581 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40628 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48873 1.61266 1.62741 1.67683 Alpha virt. eigenvalues -- 1.77716 1.95803 2.00035 2.28235 2.30782 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372872 0.397086 0.387656 0.438386 -0.112858 -0.042360 2 H 0.397086 0.474356 -0.024065 -0.049728 0.000559 0.002273 3 H 0.387656 -0.024065 0.471757 -0.044490 0.003385 -0.002376 4 C 0.438386 -0.049728 -0.044490 5.303596 0.438520 0.407683 5 C -0.112858 0.000559 0.003385 0.438520 5.372797 -0.042355 6 H -0.042360 0.002273 -0.002376 0.407683 -0.042355 0.468675 7 H 0.000553 0.001855 -0.000042 -0.049751 0.397096 0.002273 8 H 0.003385 -0.000042 -0.000062 -0.044489 0.387649 -0.002377 9 C -0.018448 0.000461 0.000187 -0.055690 0.093260 0.000216 10 H 0.000460 -0.000005 -0.000011 -0.006379 -0.020949 0.000396 11 H 0.000187 -0.000011 0.000000 0.001080 -0.010529 -0.000016 12 C -0.055719 -0.006383 0.001081 -0.052542 -0.055704 0.000010 13 C 0.093431 -0.021005 -0.010537 -0.055723 -0.018455 0.000215 14 H 0.000215 0.000397 -0.000016 0.000009 0.000215 0.000004 15 H -0.020979 0.000959 -0.000562 -0.006379 0.000461 0.000397 16 H -0.010543 -0.000563 -0.000290 0.001081 0.000187 -0.000016 7 8 9 10 11 12 1 C 0.000553 0.003385 -0.018448 0.000460 0.000187 -0.055719 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006383 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001081 4 C -0.049751 -0.044489 -0.055690 -0.006379 0.001080 -0.052542 5 C 0.397096 0.387649 0.093260 -0.020949 -0.010529 -0.055704 6 H 0.002273 -0.002377 0.000216 0.000396 -0.000016 0.000010 7 H 0.474355 -0.024073 -0.020949 0.000956 -0.000560 -0.006380 8 H -0.024073 0.471756 -0.010527 -0.000560 -0.000291 0.001080 9 C -0.020949 -0.010527 5.372786 0.397096 0.387649 0.438523 10 H 0.000956 -0.000560 0.397096 0.474357 -0.024072 -0.049754 11 H -0.000560 -0.000291 0.387649 -0.024072 0.471754 -0.044487 12 C -0.006380 0.001080 0.438523 -0.049754 -0.044487 5.303659 13 C 0.000460 0.000187 -0.112884 0.000553 0.003386 0.438371 14 H 0.000396 -0.000016 -0.042353 0.002273 -0.002376 0.407683 15 H -0.000005 -0.000011 0.000555 0.001856 -0.000042 -0.049756 16 H -0.000011 0.000000 0.003387 -0.000042 -0.000062 -0.044494 13 14 15 16 1 C 0.093431 0.000215 -0.020979 -0.010543 2 H -0.021005 0.000397 0.000959 -0.000563 3 H -0.010537 -0.000016 -0.000562 -0.000290 4 C -0.055723 0.000009 -0.006379 0.001081 5 C -0.018455 0.000215 0.000461 0.000187 6 H 0.000215 0.000004 0.000397 -0.000016 7 H 0.000460 0.000396 -0.000005 -0.000011 8 H 0.000187 -0.000016 -0.000011 0.000000 9 C -0.112884 -0.042353 0.000555 0.003387 10 H 0.000553 0.002273 0.001856 -0.000042 11 H 0.003386 -0.002376 -0.000042 -0.000062 12 C 0.438371 0.407683 -0.049756 -0.044494 13 C 5.372950 -0.042359 0.397090 0.387658 14 H -0.042359 0.468677 0.002274 -0.002377 15 H 0.397090 0.002274 0.474379 -0.024068 16 H 0.387658 -0.002377 -0.024068 0.471780 Mulliken charges: 1 1 C -0.433325 2 H 0.223856 3 H 0.218384 4 C -0.225185 5 C -0.433281 6 H 0.207358 7 H 0.223827 8 H 0.218391 9 C -0.433270 10 H 0.223824 11 H 0.218391 12 C -0.225188 13 C -0.433338 14 H 0.207353 15 H 0.223831 16 H 0.218373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 4 C -0.017827 5 C 0.008937 9 C 0.008945 12 C -0.017836 13 C 0.008866 APT charges: 1 1 C 0.084073 2 H -0.009679 3 H 0.017957 4 C -0.212165 5 C 0.084075 6 H 0.027455 7 H -0.009694 8 H 0.018001 9 C 0.084105 10 H -0.009692 11 H 0.017996 12 C -0.212178 13 C 0.084075 14 H 0.027450 15 H -0.009711 16 H 0.017933 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092351 4 C -0.184710 5 C 0.092382 9 C 0.092408 12 C -0.184727 13 C 0.092296 Electronic spatial extent (au): = 569.9694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6434 ZZ= -36.8758 XY= 0.0023 XZ= 2.0269 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4079 YY= 3.3202 ZZ= 2.0877 XY= 0.0023 XZ= 2.0269 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0042 ZZZ= 0.0005 XYY= -0.0001 XXY= 0.0008 XXZ= 0.0016 XZZ= -0.0013 YZZ= -0.0006 YYZ= -0.0004 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7882 YYYY= -308.1888 ZZZZ= -86.4979 XXXY= 0.0159 XXXZ= 13.2524 YYYX= 0.0059 YYYZ= -0.0039 ZZZX= 2.6578 ZZZY= -0.0011 XXYY= -111.4993 XXZZ= -73.4852 YYZZ= -68.8230 XXYZ= -0.0002 YYXZ= 4.0275 ZZXY= -0.0007 N-N= 2.317454460349D+02 E-N=-1.001831648478D+03 KE= 2.312264075274D+02 Exact polarizability: 64.166 0.002 70.948 5.794 -0.002 49.764 Approx polarizability: 63.863 0.002 69.205 7.395 -0.003 45.874 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 --- -817.9679 -4.6015 -0.0008 -0.0006 0.0004 3.2856 Low frequencies --- 5.7740 209.4694 395.5929 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0265902 2.5555061 0.4524386 Diagonal vibrational hyperpolarizability: 0.0029177 0.0220680 -0.0052678 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 -- -817.9679 209.4694 395.5929 Red. masses -- 9.8823 2.2192 6.7622 Frc consts -- 3.8957 0.0574 0.6235 IR Inten -- 5.8294 1.5730 0.0000 Raman Activ -- 0.0001 0.0000 16.9726 Depolar (P) -- 0.3228 0.6350 0.3813 Depolar (U) -- 0.4881 0.7768 0.5521 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.0579 422.0744 497.1063 Red. masses -- 4.3752 1.9981 1.8039 Frc consts -- 0.4527 0.2097 0.2626 IR Inten -- 0.0009 6.3515 0.0000 Raman Activ -- 17.2441 0.0020 3.8815 Depolar (P) -- 0.7500 0.7488 0.5433 Depolar (U) -- 0.8571 0.8563 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0156 574.6304 876.1095 Red. masses -- 1.5777 2.6377 1.6024 Frc consts -- 0.2592 0.5132 0.7247 IR Inten -- 1.2869 0.0000 171.1589 Raman Activ -- 0.0000 36.1605 0.0000 Depolar (P) -- 0.7381 0.7494 0.7344 Depolar (U) -- 0.8493 0.8568 0.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.5741 904.9527 909.5119 Red. masses -- 1.3909 1.1814 1.1445 Frc consts -- 0.6297 0.5701 0.5578 IR Inten -- 0.0001 30.1796 0.0011 Raman Activ -- 9.7647 0.0000 0.7409 Depolar (P) -- 0.7226 0.6569 0.7500 Depolar (U) -- 0.8390 0.7929 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 3 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.20 0.11 -0.25 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.19 -0.07 8 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.20 0.11 0.25 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 11 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0213 1087.2493 1097.1532 Red. masses -- 1.2972 1.9455 1.2729 Frc consts -- 0.7936 1.3550 0.9028 IR Inten -- 3.5046 0.0000 38.5529 Raman Activ -- 0.0000 36.2238 0.0000 Depolar (P) -- 0.5956 0.1283 0.6673 Depolar (U) -- 0.7466 0.2273 0.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 3 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 8 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 11 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3280 1135.4004 1137.0459 Red. masses -- 1.0525 1.7029 1.0261 Frc consts -- 0.7604 1.2934 0.7816 IR Inten -- 0.0000 4.2668 2.7703 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7054 0.1136 Depolar (U) -- 0.8571 0.8272 0.2040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8028 1221.7503 1247.0635 Red. masses -- 1.2576 1.1708 1.2331 Frc consts -- 1.0053 1.0297 1.1298 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9341 12.5005 7.7213 Depolar (P) -- 0.6630 0.0854 0.7500 Depolar (U) -- 0.7973 0.1574 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1266.8547 1367.7912 1391.5980 Red. masses -- 1.3424 1.4596 1.8730 Frc consts -- 1.2694 1.6089 2.1371 IR Inten -- 6.1926 2.9330 0.0000 Raman Activ -- 0.0001 0.0000 23.8673 Depolar (P) -- 0.7495 0.6161 0.2102 Depolar (U) -- 0.8568 0.7624 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8346 1414.4274 1575.2157 Red. masses -- 1.3653 1.9624 1.4007 Frc consts -- 1.6034 2.3132 2.0477 IR Inten -- 0.0001 1.1743 4.9249 Raman Activ -- 26.1252 0.0015 0.0000 Depolar (P) -- 0.7500 0.7288 0.0828 Depolar (U) -- 0.8571 0.8431 0.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9247 1677.6797 1679.4460 Red. masses -- 1.2440 1.4324 1.2233 Frc consts -- 1.8902 2.3754 2.0328 IR Inten -- 0.0000 0.1966 11.5267 Raman Activ -- 18.3472 0.0011 0.0000 Depolar (P) -- 0.7500 0.7483 0.7338 Depolar (U) -- 0.8571 0.8560 0.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6779 1732.0475 3299.3034 Red. masses -- 1.2187 2.5179 1.0605 Frc consts -- 2.0282 4.4506 6.8013 IR Inten -- 0.0000 0.0000 18.9639 Raman Activ -- 18.7358 3.3698 0.0074 Depolar (P) -- 0.7470 0.7500 0.5216 Depolar (U) -- 0.8552 0.8571 0.6856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.26 3 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.33 -0.17 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 7 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 8 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.16 9 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 10 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.16 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.8074 3304.0885 3306.1650 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8402 6.8078 IR Inten -- 0.0020 0.0005 42.1492 Raman Activ -- 48.6813 148.6445 0.0006 Depolar (P) -- 0.7500 0.2705 0.5144 Depolar (U) -- 0.8571 0.4258 0.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 3 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 7 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 8 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 11 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9723 3319.5617 3372.6833 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0350 7.4702 IR Inten -- 26.6182 0.0014 6.2333 Raman Activ -- 0.0181 320.4998 0.0010 Depolar (P) -- 0.1313 0.1409 0.6809 Depolar (U) -- 0.2321 0.2470 0.8102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 3 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 15 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.3088 3378.6649 3383.1786 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4947 7.4896 7.5003 IR Inten -- 0.0006 0.0004 43.2597 Raman Activ -- 124.6842 93.2153 0.0029 Depolar (P) -- 0.6444 0.7497 0.6662 Depolar (U) -- 0.7838 0.8569 0.7996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.06 -0.03 0.37 -0.05 0.02 -0.36 -0.06 0.03 -0.36 3 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 7 1 0.06 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 8 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 -0.06 0.03 -0.36 11 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 15 1 -0.06 -0.03 -0.33 -0.06 -0.03 -0.39 -0.06 -0.03 -0.37 16 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 393.09924 447.61035 730.32889 X 0.99990 0.00013 0.01382 Y -0.00013 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19350 0.11860 Rotational constants (GHZ): 4.59106 4.03195 2.47113 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.0 (Joules/Mol) 95.77007 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.38 569.17 602.93 607.27 715.22 (Kelvin) 759.70 826.76 1260.52 1261.19 1302.02 1308.58 1466.14 1564.31 1578.56 1593.20 1633.59 1635.95 1675.89 1757.82 1794.24 1822.72 1967.94 2002.20 2031.31 2035.04 2266.38 2310.56 2413.80 2416.35 2418.12 2492.03 4746.96 4747.68 4753.84 4756.83 4772.38 4776.10 4852.53 4860.63 4861.14 4867.63 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.852 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.890 7.782 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817248D-57 -57.087646 -131.449163 Total V=0 0.129485D+14 13.112221 30.192005 Vib (Bot) 0.217896D-69 -69.661751 -160.402108 Vib (Bot) 1 0.948389D+00 -0.023014 -0.052991 Vib (Bot) 2 0.452004D+00 -0.344858 -0.794065 Vib (Bot) 3 0.419311D+00 -0.377463 -0.869141 Vib (Bot) 4 0.415355D+00 -0.381581 -0.878622 Vib (Bot) 5 0.331468D+00 -0.479559 -1.104225 Vib (Bot) 6 0.303446D+00 -0.517918 -1.192551 Vib (Bot) 7 0.266608D+00 -0.574127 -1.321977 Vib (V=0) 0.345237D+01 0.538117 1.239060 Vib (V=0) 1 0.157212D+01 0.196486 0.452425 Vib (V=0) 2 0.117402D+01 0.069677 0.160436 Vib (V=0) 3 0.115255D+01 0.061660 0.141977 Vib (V=0) 4 0.115002D+01 0.060704 0.139775 Vib (V=0) 5 0.109989D+01 0.041350 0.095212 Vib (V=0) 6 0.108488D+01 0.035380 0.081465 Vib (V=0) 7 0.106664D+01 0.028017 0.064512 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128324D+06 5.108307 11.762311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102602 -0.000016592 0.000011580 2 1 -0.000050992 -0.000001178 -0.000012608 3 1 0.000008239 -0.000004455 -0.000008004 4 6 0.000041383 0.000018373 -0.000029602 5 6 0.000013226 -0.000000170 0.000033468 6 1 0.000006754 -0.000000904 0.000000465 7 1 0.000014761 0.000008619 0.000000029 8 1 -0.000005655 0.000002020 -0.000003781 9 6 -0.000015064 0.000001523 -0.000034544 10 1 -0.000017598 0.000009153 -0.000000690 11 1 0.000005706 0.000003905 0.000002568 12 6 -0.000032063 0.000033316 0.000015356 13 6 -0.000049616 -0.000026835 0.000013309 14 1 -0.000013289 0.000003795 -0.000007590 15 1 0.000003828 -0.000016776 0.000015930 16 1 -0.000012222 -0.000013794 0.000004114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102602 RMS 0.000023813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069778 RMS 0.000016021 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 --- -0.07447 0.00546 0.01089 0.01454 0.01663 Eigenvalues --- 0.02071 0.02900 0.03078 0.04507 0.04658 Eigenvalues --- 0.04987 0.05227 0.06163 0.06297 0.06413 Eigenvalues --- 0.06665 0.06713 0.06840 0.07153 0.08315 Eigenvalues --- 0.08361 0.08700 0.10399 0.12710 0.13931 Eigenvalues --- 0.16247 0.17247 0.18087 0.36654 0.38836 Eigenvalues --- 0.38930 0.39063 0.39136 0.39259 0.39263 Eigenvalues --- 0.39644 0.39722 0.39826 0.39827 0.47171 Eigenvalues --- 0.51479 0.54414 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R13 R5 1 0.55177 -0.55171 0.14746 0.14745 -0.14743 R12 D3 D39 D17 D35 1 -0.14742 0.11261 0.11260 0.11259 0.11258 Angle between quadratic step and forces= 54.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028953 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62533 0.00002 0.00000 0.00000 0.00000 2.62534 R4 3.81900 -0.00007 0.00000 -0.00094 -0.00094 3.81806 R5 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 3.81966 -0.00005 0.00000 -0.00159 -0.00159 3.81806 R10 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R11 2.03331 0.00000 0.00000 0.00003 0.00003 2.03333 R12 2.62522 0.00000 0.00000 0.00012 0.00012 2.62534 R13 2.62529 0.00005 0.00000 0.00004 0.00004 2.62534 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.98668 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A2 2.07487 -0.00002 0.00000 -0.00013 -0.00013 2.07474 A3 1.68244 0.00005 0.00000 0.00072 0.00072 1.68316 A4 2.07710 0.00002 0.00000 -0.00003 -0.00003 2.07707 A5 1.75539 -0.00002 0.00000 -0.00010 -0.00010 1.75528 A6 1.77765 -0.00001 0.00000 -0.00003 -0.00003 1.77762 A7 2.10309 0.00002 0.00000 0.00006 0.00006 2.10314 A8 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A9 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A10 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A11 2.07720 0.00001 0.00000 -0.00013 -0.00013 2.07707 A12 1.77750 -0.00001 0.00000 0.00012 0.00012 1.77762 A13 1.98666 0.00000 0.00000 -0.00015 -0.00015 1.98651 A14 1.68299 0.00000 0.00000 0.00017 0.00017 1.68316 A15 1.75506 0.00000 0.00000 0.00023 0.00023 1.75528 A16 1.68303 0.00000 0.00000 0.00013 0.00013 1.68316 A17 1.75507 0.00000 0.00000 0.00022 0.00022 1.75528 A18 1.77744 -0.00001 0.00000 0.00018 0.00018 1.77762 A19 1.98666 0.00000 0.00000 -0.00015 -0.00015 1.98651 A20 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A21 2.07723 0.00001 0.00000 -0.00015 -0.00015 2.07707 A22 2.10303 0.00002 0.00000 0.00011 0.00011 2.10314 A23 2.06298 -0.00002 0.00000 -0.00015 -0.00015 2.06283 A24 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A25 1.77772 -0.00002 0.00000 -0.00009 -0.00009 1.77762 A26 1.68295 0.00002 0.00000 0.00021 0.00021 1.68316 A27 1.75538 -0.00001 0.00000 -0.00009 -0.00009 1.75528 A28 2.07463 0.00000 0.00000 0.00011 0.00011 2.07474 A29 2.07705 0.00002 0.00000 0.00002 0.00002 2.07707 A30 1.98666 -0.00001 0.00000 -0.00015 -0.00015 1.98651 D1 -0.62423 -0.00002 0.00000 -0.00081 -0.00081 -0.62503 D2 2.87144 -0.00003 0.00000 -0.00040 -0.00040 2.87103 D3 3.10285 0.00001 0.00000 -0.00016 -0.00016 3.10268 D4 0.31533 0.00000 0.00000 0.00024 0.00024 0.31556 D5 1.19488 0.00003 0.00000 -0.00001 -0.00001 1.19487 D6 -1.59264 0.00002 0.00000 0.00040 0.00040 -1.59224 D7 1.15839 0.00000 0.00000 0.00000 0.00000 1.15839 D8 -3.00706 0.00000 0.00000 0.00016 0.00016 -3.00690 D9 -0.98669 -0.00001 0.00000 0.00004 0.00004 -0.98664 D10 -3.10453 0.00000 0.00000 -0.00001 -0.00001 -3.10453 D11 -0.98680 0.00000 0.00000 0.00016 0.00016 -0.98664 D12 1.03358 0.00000 0.00000 0.00004 0.00004 1.03362 D13 -0.95942 0.00001 0.00000 -0.00008 -0.00008 -0.95950 D14 1.15832 0.00001 0.00000 0.00008 0.00008 1.15839 D15 -3.10449 0.00000 0.00000 -0.00004 -0.00004 -3.10453 D16 0.62460 -0.00002 0.00000 0.00043 0.00043 0.62503 D17 -3.10254 -0.00001 0.00000 -0.00015 -0.00015 -3.10268 D18 -1.19503 -0.00001 0.00000 0.00016 0.00016 -1.19487 D19 -2.87107 -0.00001 0.00000 0.00004 0.00004 -2.87103 D20 -0.31502 0.00000 0.00000 -0.00054 -0.00054 -0.31556 D21 1.59248 0.00000 0.00000 -0.00024 -0.00024 1.59224 D22 -1.15796 -0.00001 0.00000 -0.00043 -0.00043 -1.15839 D23 3.10489 -0.00001 0.00000 -0.00035 -0.00035 3.10453 D24 0.95983 -0.00002 0.00000 -0.00034 -0.00034 0.95950 D25 3.00740 -0.00001 0.00000 -0.00051 -0.00051 3.00690 D26 0.98707 0.00000 0.00000 -0.00043 -0.00043 0.98664 D27 -1.15798 -0.00001 0.00000 -0.00041 -0.00041 -1.15839 D28 0.98708 0.00000 0.00000 -0.00044 -0.00044 0.98664 D29 -1.03325 0.00000 0.00000 -0.00037 -0.00037 -1.03362 D30 3.10488 -0.00001 0.00000 -0.00035 -0.00035 3.10453 D31 -1.19509 -0.00001 0.00000 0.00021 0.00021 -1.19487 D32 1.59251 0.00000 0.00000 -0.00027 -0.00027 1.59224 D33 0.62454 -0.00002 0.00000 0.00049 0.00049 0.62503 D34 -2.87104 -0.00001 0.00000 0.00001 0.00001 -2.87103 D35 -3.10258 -0.00001 0.00000 -0.00011 -0.00011 -3.10268 D36 -0.31498 0.00000 0.00000 -0.00059 -0.00059 -0.31556 D37 1.19500 0.00001 0.00000 -0.00013 -0.00013 1.19487 D38 -0.62467 0.00000 0.00000 -0.00037 -0.00037 -0.62503 D39 3.10297 -0.00001 0.00000 -0.00029 -0.00029 3.10268 D40 -1.59261 0.00001 0.00000 0.00036 0.00036 -1.59224 D41 2.87091 0.00000 0.00000 0.00012 0.00012 2.87103 D42 0.31537 -0.00001 0.00000 0.00020 0.00020 0.31556 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.292113D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0209 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,8) 1.076 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0213 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8814 -DE/DX = 0.0 ! ! A3 A(2,1,13) 96.3966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0091 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5763 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8521 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.498 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1953 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1975 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.8747 -DE/DX = 0.0 ! ! A11 A(4,5,8) 119.0151 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8433 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8273 -DE/DX = 0.0 ! ! A14 A(7,5,9) 96.4282 -DE/DX = 0.0 ! ! A15 A(8,5,9) 100.5574 -DE/DX = 0.0 ! ! A16 A(5,9,10) 96.4302 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.558 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.84 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8275 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8738 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0163 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.495 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1999 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1973 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8556 -DE/DX = 0.0 ! ! A26 A(1,13,15) 96.4257 -DE/DX = 0.0 ! ! A27 A(1,13,16) 100.5757 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8676 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.0064 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8273 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -35.7655 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.5213 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 177.7801 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 18.0669 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4616 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2516 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 66.371 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -172.2919 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.5329 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -177.8763 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.5393 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 59.2197 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9705 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 66.3666 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -177.8744 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 35.7869 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.7623 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4702 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -164.5003 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -18.0495 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 91.2426 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -66.3464 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 177.8969 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.9945 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 172.3115 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5549 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -66.3476 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.5558 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -59.2009 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 177.8966 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4734 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2442 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 35.7838 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -164.4987 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -177.7645 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -18.0469 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4685 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -35.7908 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 177.7873 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2496 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 164.4912 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 18.0693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|YHL211|13-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.97766816,-1.20590323,-0.25666652|H,-0.8228 8049,-1.27778021,-1.31724563|H,-1.30165064,-2.12539661,0.19865311|C,-1 .41275189,0.00040849,0.27772605|C,-0.9771077,1.20634378,-0.25691652|H, -1.80477549,0.00059449,1.27960674|H,-0.82265377,1.27788978,-1.31756917 |H,-1.3003571,2.12614241,0.1982947|C,0.9777652,1.20583435,0.25691412|H ,0.82338569,1.27742393,1.31757655|H,1.30149844,2.12547007,-0.19827513| C,1.41270778,-0.00032748,-0.2777692|C,0.97697214,-1.20635131,0.2566857 1|H,1.8047341,-0.00037709,-1.2796437|H,0.8226887,-1.27797844,1.3173481 2|H,1.30050636,-2.12601596,-0.19858745||Version=EM64W-G09RevD.01|State 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:07:01 2014.