Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. 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 21-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(b).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.71137 -3.14546 -0.88377 H -4.75856 -3.4505 0.14663 C -3.47922 -3.20285 -1.52141 H -2.59968 -3.53941 -1.00875 H -3.37203 -2.91084 -2.54935 C -5.8866 -2.72019 -1.48881 H -5.89967 -2.40407 -2.51513 H -6.81424 -2.69441 -0.9517 C -4.36271 -0.60517 -1.9546 H -4.27668 -0.31136 -2.98575 C -3.21244 -1.03003 -1.3031 H -2.2662 -1.06628 -1.80608 H -3.23812 -1.33529 -0.27374 C -5.61673 -0.53467 -1.36251 H -5.76252 -0.81519 -0.33611 H -6.47534 -0.19907 -1.91007 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.27D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.30D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.2589 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2619 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.2755 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2057 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 91.2156 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 78.8663 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 99.3861 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 84.7135 calculate D2E/DX2 analytically ! ! A11 A(5,3,13) 107.0506 calculate D2E/DX2 analytically ! ! A12 A(3,5,12) 87.4937 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 100.0763 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 76.3822 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 93.0579 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 98.9272 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 91.5513 calculate D2E/DX2 analytically ! ! A24 A(5,11,9) 86.4145 calculate D2E/DX2 analytically ! ! A25 A(5,11,13) 106.8613 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A29 A(6,14,9) 92.0498 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 77.2507 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 100.5392 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -101.7777 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -76.6875 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 78.2223 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 103.3125 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 99.9071 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -80.0929 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,12) 108.4268 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,12) -71.5732 calculate D2E/DX2 analytically ! ! D17 D(13,3,5,12) 21.3366 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,9) -57.1624 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,12) -179.3131 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,9) -179.3036 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,12) 58.5457 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 52.3982 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -69.0785 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 174.8965 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -67.4087 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 171.1146 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 55.0896 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 175.0645 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 53.5878 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -62.4372 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -97.3581 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,5) -72.443 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,3) 82.6419 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,5) 107.557 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,6) 103.6708 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,6) -76.3292 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.711370 -3.145464 -0.883773 2 1 0 -4.758556 -3.450504 0.146626 3 6 0 -3.479222 -3.202855 -1.521411 4 1 0 -2.599682 -3.539407 -1.008748 5 1 0 -3.372025 -2.910845 -2.549353 6 6 0 -5.886598 -2.720194 -1.488809 7 1 0 -5.899672 -2.404068 -2.515132 8 1 0 -6.814236 -2.694413 -0.951697 9 6 0 -4.362712 -0.605175 -1.954596 10 1 0 -4.276678 -0.311359 -2.985745 11 6 0 -3.212444 -1.030029 -1.303101 12 1 0 -2.266202 -1.066282 -1.806083 13 1 0 -3.238122 -1.335292 -0.273741 14 6 0 -5.616726 -0.534669 -1.362512 15 1 0 -5.762521 -0.815186 -0.336111 16 1 0 -6.475341 -0.199070 -1.910069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.778721 3.559175 2.777795 3.551425 2.579013 10 H 3.555193 4.460739 3.337808 4.140184 2.786783 11 C 2.626343 3.217277 2.200000 2.599826 2.261875 12 H 3.339536 3.963511 2.473338 2.619790 2.275457 13 H 2.412327 2.638665 2.258894 2.409557 2.771048 14 C 2.804481 3.393531 3.422482 4.272722 3.477569 15 H 2.614393 2.861099 3.509894 4.228164 3.873590 16 H 3.584148 4.212977 4.260341 5.195282 4.170489 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.648111 2.431556 3.373528 0.000000 10 H 3.261157 2.689799 4.031811 1.075639 0.000000 11 C 3.168950 3.252414 3.983285 1.388547 2.116689 12 H 3.992913 3.936309 4.905650 2.151751 2.450210 13 H 3.226263 3.640051 3.885283 2.150127 3.079286 14 C 2.205743 2.214327 2.503456 1.388555 2.116715 15 H 2.230059 2.700276 2.239764 2.150131 3.079308 16 H 2.623003 2.357862 2.694450 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 -1.132257 0.755965 0.282610 2 1 0 -1.534310 1.050887 1.235696 3 6 0 -1.632150 -0.399738 -0.302643 4 1 0 -2.394209 -0.983553 0.174963 5 1 0 -1.268476 -0.742597 -1.253229 6 6 0 -0.147491 1.555978 -0.281570 7 1 0 0.290360 1.310823 -1.231113 8 1 0 0.204970 2.440281 0.211832 9 6 0 1.120982 -0.768558 -0.283111 10 1 0 1.496069 -1.093599 -1.237394 11 6 0 0.140704 -1.540857 0.325717 12 1 0 -0.234300 -2.433312 -0.135343 13 1 0 -0.270883 -1.265244 1.278639 14 6 0 1.648892 0.395736 0.258938 15 1 0 1.312650 0.768104 1.208533 16 1 0 2.406051 0.957058 -0.252229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877008 3.8235511 2.3899879 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 229.8815919156 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724573. 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) = -231.571763250 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700877. 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= 5.64D-02 8.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.74D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-12 3.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 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 -- -11.17601 -11.17456 -11.16766 -11.16524 -11.15815 Alpha occ. eigenvalues -- -11.15793 -1.09703 -1.03157 -0.95372 -0.87340 Alpha occ. eigenvalues -- -0.76795 -0.74946 -0.65822 -0.64180 -0.61469 Alpha occ. eigenvalues -- -0.58371 -0.54040 -0.52264 -0.51020 -0.50021 Alpha occ. eigenvalues -- -0.46471 -0.30841 -0.27227 Alpha virt. eigenvalues -- 0.12904 0.18146 0.27215 0.28210 0.29005 Alpha virt. eigenvalues -- 0.29625 0.32641 0.35561 0.36810 0.37345 Alpha virt. eigenvalues -- 0.38719 0.39311 0.41625 0.53049 0.55337 Alpha virt. eigenvalues -- 0.58372 0.59487 0.87067 0.89851 0.92972 Alpha virt. eigenvalues -- 0.93339 0.98544 1.01470 1.01918 1.05881 Alpha virt. eigenvalues -- 1.06372 1.07677 1.12625 1.16830 1.19128 Alpha virt. eigenvalues -- 1.21821 1.28854 1.30977 1.32015 1.34332 Alpha virt. eigenvalues -- 1.36609 1.37230 1.41396 1.42129 1.43027 Alpha virt. eigenvalues -- 1.48724 1.56058 1.63288 1.64644 1.72495 Alpha virt. eigenvalues -- 1.74331 1.83861 2.05721 2.19544 2.26467 Alpha virt. eigenvalues -- 2.64290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312973 0.404552 0.439178 -0.046932 -0.049180 0.450840 2 H 0.404552 0.453209 -0.039394 -0.001232 0.001796 -0.038002 3 C 0.439178 -0.039394 5.352567 0.391134 0.400017 -0.092449 4 H -0.046932 -0.001232 0.391134 0.455569 -0.020394 0.002309 5 H -0.049180 0.001796 0.400017 -0.020394 0.447000 0.001706 6 C 0.450840 -0.038002 -0.092449 0.002309 0.001706 5.376617 7 H -0.050298 0.001807 0.001731 0.000004 0.001307 0.404687 8 H -0.047006 -0.001293 0.002335 -0.000044 0.000000 0.393200 9 C -0.049822 0.000244 -0.035318 0.000873 -0.006084 -0.053113 10 H 0.000257 0.000002 0.000164 -0.000006 0.000509 0.000340 11 C -0.055471 0.000226 0.047738 -0.003727 -0.017505 -0.019843 12 H 0.001061 -0.000013 -0.006507 -0.000275 -0.001322 0.000185 13 H -0.010567 0.000487 -0.019899 -0.000568 0.001401 0.000664 14 C -0.032958 0.000231 -0.009330 0.000027 0.000291 0.039464 15 H -0.005744 0.000409 0.000271 0.000000 0.000022 -0.017514 16 H 0.000841 -0.000006 0.000024 0.000000 0.000000 -0.003601 7 8 9 10 11 12 1 C -0.050298 -0.047006 -0.049822 0.000257 -0.055471 0.001061 2 H 0.001807 -0.001293 0.000244 0.000002 0.000226 -0.000013 3 C 0.001731 0.002335 -0.035318 0.000164 0.047738 -0.006507 4 H 0.000004 -0.000044 0.000873 -0.000006 -0.003727 -0.000275 5 H 0.001307 0.000000 -0.006084 0.000509 -0.017505 -0.001322 6 C 0.404687 0.393200 -0.053113 0.000340 -0.019843 0.000185 7 H 0.453085 -0.020381 -0.010805 0.000428 0.000641 -0.000006 8 H -0.020381 0.459755 0.001110 -0.000012 0.000181 0.000000 9 C -0.010805 0.001110 5.312564 0.404489 0.445416 -0.046864 10 H 0.000428 -0.000012 0.404489 0.453286 -0.038334 -0.001268 11 C 0.000641 0.000181 0.445416 -0.038334 5.375587 0.392464 12 H -0.000006 0.000000 -0.046864 -0.001268 0.392464 0.457783 13 H 0.000051 -0.000005 -0.050134 0.001815 0.403528 -0.020174 14 C -0.020507 -0.006013 0.444731 -0.039073 -0.092432 0.002339 15 H 0.001248 -0.001539 -0.049240 0.001790 0.001783 -0.000001 16 H -0.000809 -0.000167 -0.046971 -0.001233 0.002298 -0.000044 13 14 15 16 1 C -0.010567 -0.032958 -0.005744 0.000841 2 H 0.000487 0.000231 0.000409 -0.000006 3 C -0.019899 -0.009330 0.000271 0.000024 4 H -0.000568 0.000027 0.000000 0.000000 5 H 0.001401 0.000291 0.000022 0.000000 6 C 0.000664 0.039464 -0.017514 -0.003601 7 H 0.000051 -0.020507 0.001248 -0.000809 8 H -0.000005 -0.006013 -0.001539 -0.000167 9 C -0.050134 0.444731 -0.049240 -0.046971 10 H 0.001815 -0.039073 0.001790 -0.001233 11 C 0.403528 -0.092432 0.001783 0.002298 12 H -0.020174 0.002339 -0.000001 -0.000044 13 H 0.453002 0.001640 0.001308 0.000006 14 C 0.001640 5.354135 0.400676 0.391659 15 H 0.001308 0.400676 0.445776 -0.020383 16 H 0.000006 0.391659 -0.020383 0.456832 Mulliken charges: 1 1 C -0.261725 2 H 0.216977 3 C -0.432264 4 H 0.223260 5 H 0.240435 6 C -0.445488 7 H 0.237815 8 H 0.219879 9 C -0.261078 10 H 0.216846 11 C -0.442549 12 H 0.222641 13 H 0.237443 14 C -0.434884 15 H 0.241137 16 H 0.221554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044748 3 C 0.031431 6 C 0.012207 9 C -0.044231 11 C 0.017535 14 C 0.027807 APT charges: 1 1 C -0.524526 2 H 0.492632 3 C -0.823456 4 H 0.545139 5 H 0.320495 6 C -0.838352 7 H 0.314928 8 H 0.512214 9 C -0.523794 10 H 0.491404 11 C -0.830312 12 H 0.510311 13 H 0.315898 14 C -0.831123 15 H 0.322217 16 H 0.546326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031895 3 C 0.042178 6 C -0.011210 9 C -0.032390 11 C -0.004103 14 C 0.037420 Electronic spatial extent (au): = 580.9298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0262 Y= -0.0546 Z= 0.0032 Tot= 0.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1327 YY= -39.2615 ZZ= -37.8333 XY= 5.1863 XZ= -3.3372 YZ= 2.7495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7235 YY= 0.1476 ZZ= 1.5759 XY= 5.1863 XZ= -3.3372 YZ= 2.7495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2997 YYY= -0.3441 ZZZ= 0.0170 XYY= 0.0163 XXY= -0.0367 XXZ= -0.1116 XZZ= 0.0417 YZZ= 0.0088 YYZ= 0.1272 XYZ= -0.0532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.2549 YYYY= -326.3185 ZZZZ= -89.2206 XXXY= 23.9489 XXXZ= -18.4128 YYYX= 19.6784 YYYZ= 14.2145 ZZZX= -6.7475 ZZZY= 5.7244 XXYY= -121.3845 XXZZ= -79.0649 YYZZ= -70.5823 XXYZ= 3.2902 YYXZ= -5.1713 ZZXY= 2.4261 N-N= 2.298815919156D+02 E-N=-9.978887463033D+02 KE= 2.311619231442D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.021 5.029 72.021 -1.473 1.988 44.381 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 -0.016325818 -0.042831464 -0.018547831 2 1 0.000525896 0.001264820 0.000945160 3 6 -0.014234268 0.038552339 0.003077937 4 1 -0.000821333 -0.003663466 -0.001250754 5 1 -0.003580535 -0.024225258 -0.002577966 6 6 0.017221296 0.021178469 0.002254533 7 1 -0.006961381 -0.026976539 -0.002057389 8 1 -0.001384673 -0.008419156 -0.002761367 9 6 0.009997036 0.044501849 0.018537486 10 1 -0.000381803 -0.001313853 -0.000975656 11 6 -0.015166377 -0.026699184 -0.004903208 12 1 0.001738897 0.009758983 0.003159918 13 1 0.006695421 0.025248890 0.001910680 14 6 0.018178393 -0.034216952 -0.000258038 15 1 0.003875219 0.025233687 0.002513311 16 1 0.000624029 0.002606834 0.000933185 ------------------------------------------------------------------- Cartesian Forces: Max 0.044501849 RMS 0.016288199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024827497 RMS 0.007184338 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05363 0.00706 0.00808 0.01146 0.01378 Eigenvalues --- 0.01452 0.01897 0.02201 0.02383 0.02547 Eigenvalues --- 0.02790 0.03579 0.03829 0.04753 0.05131 Eigenvalues --- 0.05764 0.06091 0.06222 0.07085 0.07224 Eigenvalues --- 0.07594 0.08983 0.10181 0.12337 0.14340 Eigenvalues --- 0.14938 0.15117 0.17048 0.32408 0.32726 Eigenvalues --- 0.36592 0.37595 0.38835 0.39007 0.39797 Eigenvalues --- 0.39843 0.40289 0.40390 0.40450 0.44160 Eigenvalues --- 0.48994 0.53745 Eigenvectors required to have negative eigenvalues: R12 R6 D15 A25 D37 1 0.51080 -0.40365 0.16659 0.16334 0.16276 A11 D34 A12 D43 A30 1 0.15483 -0.14941 -0.14701 -0.14466 -0.14464 RFO step: Lambda0=2.301868405D-04 Lambda=-4.02949207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.04726440 RMS(Int)= 0.00256290 Iteration 2 RMS(Cart)= 0.00187173 RMS(Int)= 0.00166150 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00166150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00052 0.00000 0.00029 0.00029 2.03296 R2 2.62397 -0.01000 0.00000 -0.01534 -0.01503 2.60894 R3 2.62399 -0.01686 0.00000 -0.01867 -0.01892 2.60507 R4 2.02622 -0.00012 0.00000 0.00081 0.00081 2.02703 R5 2.02952 -0.00647 0.00000 -0.01150 -0.01116 2.01836 R6 4.15740 0.00102 0.00000 -0.03990 -0.03890 4.11850 R7 4.26869 0.01217 0.00000 0.12265 0.12198 4.39067 R8 4.27432 0.00590 0.00000 0.06207 0.06206 4.33639 R9 4.29999 0.00848 0.00000 0.10741 0.10696 4.40695 R10 2.02954 -0.00589 0.00000 -0.00463 -0.00463 2.02491 R11 2.02621 -0.00039 0.00000 0.00022 0.00022 2.02643 R12 4.16825 0.02483 0.00000 -0.00286 -0.00303 4.16522 R13 2.03266 0.00055 0.00000 0.00003 0.00003 2.03269 R14 2.62397 -0.01900 0.00000 -0.02025 -0.01999 2.60398 R15 2.62399 -0.01461 0.00000 -0.01739 -0.01768 2.60630 R16 2.02622 -0.00310 0.00000 -0.00247 -0.00264 2.02359 R17 2.02952 -0.00835 0.00000 -0.01096 -0.01038 2.01914 R18 2.02954 -0.00471 0.00000 -0.00459 -0.00459 2.02495 R19 2.02621 -0.00016 0.00000 0.00028 0.00028 2.02649 A1 2.05681 0.00054 0.00000 0.00094 0.00066 2.05747 A2 2.05684 0.00106 0.00000 0.00770 0.00735 2.06419 A3 2.16954 -0.00159 0.00000 -0.00863 -0.01010 2.15944 A4 2.11918 -0.00199 0.00000 -0.00591 -0.00732 2.11186 A5 2.11398 0.00529 0.00000 0.01780 0.01509 2.12906 A6 1.59201 0.00924 0.00000 0.05751 0.05744 1.64946 A7 1.37648 0.00978 0.00000 0.06385 0.06356 1.44004 A8 2.05003 -0.00330 0.00000 -0.01188 -0.01383 2.03620 A9 1.73462 -0.00311 0.00000 -0.00702 -0.00732 1.72730 A10 1.47853 -0.00165 0.00000 -0.00662 -0.00572 1.47281 A11 1.86838 0.00047 0.00000 0.04158 0.04039 1.90877 A12 1.52705 -0.00036 0.00000 -0.03911 -0.03834 1.48872 A13 2.11396 0.00192 0.00000 0.00193 -0.00175 2.11221 A14 2.11920 -0.00251 0.00000 -0.00811 -0.00993 2.10928 A15 1.74666 -0.00915 0.00000 -0.01809 -0.01802 1.72864 A16 2.05002 0.00059 0.00000 0.00618 -0.00244 2.04759 A17 1.33312 0.01594 0.00000 0.12328 0.12344 1.45656 A18 1.62417 0.01057 0.00000 0.05403 0.05416 1.67833 A19 2.05681 0.00275 0.00000 0.01008 0.00967 2.06648 A20 2.05684 0.00248 0.00000 0.00736 0.00692 2.06376 A21 2.16954 -0.00523 0.00000 -0.01744 -0.01923 2.15031 A22 1.72660 -0.00022 0.00000 -0.00115 -0.00123 1.72537 A23 1.59787 0.00273 0.00000 0.03130 0.03172 1.62960 A24 1.50822 0.00188 0.00000 0.00648 0.00719 1.51541 A25 1.86508 0.00487 0.00000 0.07676 0.07664 1.94172 A26 2.11918 -0.00139 0.00000 -0.00476 -0.00630 2.11288 A27 2.11398 0.00028 0.00000 0.00159 -0.00123 2.11275 A28 2.05003 0.00111 0.00000 0.00318 0.00023 2.05026 A29 1.60657 0.00652 0.00000 0.04570 0.04613 1.65270 A30 1.34828 0.01426 0.00000 0.12124 0.12104 1.46932 A31 1.75474 -0.00364 0.00000 -0.01448 -0.01463 1.74011 A32 2.11396 0.00427 0.00000 0.00929 0.00073 2.11469 A33 2.11920 -0.00309 0.00000 -0.00743 -0.00914 2.11006 A34 2.05002 -0.00119 0.00000 -0.00187 -0.00490 2.04512 D1 0.00000 0.00755 0.00000 0.06849 0.06828 0.06828 D2 3.14159 -0.00356 0.00000 -0.05275 -0.05381 3.08778 D3 -1.77636 0.00572 0.00000 0.04153 0.04201 -1.73435 D4 -1.33845 0.00229 0.00000 0.03148 0.03131 -1.30714 D5 3.14159 0.00217 0.00000 -0.00258 -0.00250 3.13909 D6 0.00000 -0.00895 0.00000 -0.12381 -0.12460 -0.12460 D7 1.36524 0.00033 0.00000 -0.02954 -0.02877 1.33646 D8 1.80314 -0.00310 0.00000 -0.03959 -0.03947 1.76367 D9 3.14159 0.01407 0.00000 0.11357 0.11310 -3.02849 D10 0.00000 -0.00547 0.00000 -0.07143 -0.07144 -0.07144 D11 1.74371 0.00059 0.00000 -0.02035 -0.02082 1.72288 D12 0.00000 0.01946 0.00000 0.18464 0.18414 0.18414 D13 3.14159 -0.00009 0.00000 -0.00036 -0.00040 3.14119 D14 -1.39789 0.00598 0.00000 0.05072 0.05021 -1.34767 D15 1.89240 0.00941 0.00000 0.08266 0.08361 1.97602 D16 -1.24919 -0.00128 0.00000 -0.03394 -0.03348 -1.28266 D17 0.37239 -0.00407 0.00000 -0.02340 -0.02376 0.34863 D18 -0.99767 -0.00041 0.00000 0.01067 0.00953 -0.98814 D19 -3.12960 0.00049 0.00000 0.00934 0.00943 -3.12017 D20 -3.12944 0.00010 0.00000 0.00562 0.00543 -3.12401 D21 1.02182 0.00099 0.00000 0.00430 0.00533 1.02715 D22 0.91452 0.00475 0.00000 0.01784 0.01922 0.93374 D23 -1.20565 0.00331 0.00000 0.03110 0.02929 -1.17635 D24 3.05252 0.00257 0.00000 0.01899 0.01859 3.07111 D25 -1.17650 0.00009 0.00000 0.00451 0.00775 -1.16875 D26 2.98651 -0.00134 0.00000 0.01776 0.01783 3.00434 D27 0.96150 -0.00208 0.00000 0.00565 0.00712 0.96862 D28 3.05545 0.00313 0.00000 0.01953 0.01892 3.07437 D29 0.93528 0.00169 0.00000 0.03279 0.02899 0.96427 D30 -1.08973 0.00095 0.00000 0.02067 0.01829 -1.07145 D31 -1.69922 0.00173 0.00000 0.02463 0.02475 -1.67447 D32 -1.26437 0.00048 0.00000 0.02234 0.02220 -1.24217 D33 0.00000 0.00453 0.00000 0.06019 0.06033 0.06033 D34 -3.14159 -0.00643 0.00000 -0.07201 -0.07240 3.06919 D35 1.44237 -0.00471 0.00000 -0.05502 -0.05479 1.38759 D36 1.87722 -0.00596 0.00000 -0.05731 -0.05733 1.81989 D37 3.14159 -0.00191 0.00000 -0.01946 -0.01920 3.12239 D38 0.00000 -0.01286 0.00000 -0.15166 -0.15194 -0.15194 D39 1.80940 -0.00784 0.00000 -0.06588 -0.06617 1.74323 D40 3.14159 0.01242 0.00000 0.10335 0.10324 -3.03835 D41 0.00000 -0.00710 0.00000 -0.07645 -0.07628 -0.07628 D42 -1.33220 -0.00140 0.00000 0.01377 0.01325 -1.31895 D43 0.00000 0.01886 0.00000 0.18300 0.18266 0.18266 D44 3.14159 -0.00067 0.00000 0.00320 0.00313 -3.13846 Item Value Threshold Converged? Maximum Force 0.024827 0.000450 NO RMS Force 0.007184 0.000300 NO Maximum Displacement 0.229866 0.001800 NO RMS Displacement 0.047044 0.001200 NO Predicted change in Energy=-2.412411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.742053 -3.168326 -0.902010 2 1 0 -4.786940 -3.464313 0.131290 3 6 0 -3.508162 -3.170687 -1.521322 4 1 0 -2.632789 -3.517591 -1.007532 5 1 0 -3.394477 -2.935551 -2.556968 6 6 0 -5.901503 -2.732960 -1.507418 7 1 0 -5.931530 -2.525707 -2.558290 8 1 0 -6.836460 -2.751829 -0.982620 9 6 0 -4.339678 -0.581263 -1.941874 10 1 0 -4.269038 -0.307133 -2.979607 11 6 0 -3.202389 -1.023997 -1.302060 12 1 0 -2.257386 -1.043310 -1.805338 13 1 0 -3.208678 -1.244736 -0.256647 14 6 0 -5.582253 -0.558206 -1.343829 15 1 0 -5.694811 -0.730798 -0.292269 16 1 0 -6.443960 -0.208402 -1.877762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075794 0.000000 3 C 1.380594 2.110122 0.000000 4 H 2.140587 2.437236 1.072660 0.000000 5 H 2.146865 3.073316 1.068071 1.822002 0.000000 6 C 1.378545 2.112461 2.433080 3.398532 2.725394 7 H 2.138008 3.070002 2.713672 3.777615 2.569944 8 H 2.136939 2.439049 3.397530 4.272922 3.789403 9 C 2.817111 3.579110 2.751980 3.522567 2.610443 10 H 3.567433 4.462476 3.302343 4.107728 2.802153 11 C 2.669972 3.243522 2.179415 2.574723 2.294717 12 H 3.391941 4.001303 2.484117 2.626687 2.332058 13 H 2.543213 2.750986 2.323441 2.461980 2.860917 14 C 2.777385 3.354692 3.340421 4.191705 3.451063 15 H 2.687207 2.911312 3.499295 4.201642 3.909135 16 H 3.551018 4.169288 4.185820 5.121821 4.147047 6 7 8 9 10 6 C 0.000000 7 H 1.071535 0.000000 8 H 1.072341 1.831056 0.000000 9 C 2.694040 2.587436 3.444626 0.000000 10 H 3.273671 2.804187 4.068926 1.075652 0.000000 11 C 3.201241 3.358788 4.036572 1.377969 2.113243 12 H 4.027811 4.032837 4.956190 2.137304 2.442869 13 H 3.321226 3.788452 3.994892 2.135262 3.068871 14 C 2.204141 2.338370 2.552545 1.379197 2.112662 15 H 2.351162 2.900447 2.421676 2.140080 3.071500 16 H 2.608603 2.468928 2.724767 2.138023 2.440102 11 12 13 14 15 11 C 0.000000 12 H 1.070837 0.000000 13 H 1.068482 1.828653 0.000000 14 C 2.425378 3.391616 2.699471 0.000000 15 H 2.705146 3.768678 2.538948 1.071558 0.000000 16 H 3.391815 4.269627 3.764180 1.072374 1.829730 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 -1.290954 0.485549 0.287592 2 1 0 -1.729389 0.656043 1.255084 3 6 0 -1.453661 -0.760331 -0.284551 4 1 0 -2.051858 -1.512914 0.191242 5 1 0 -1.087960 -0.986005 -1.262360 6 6 0 -0.533692 1.492088 -0.272603 7 1 0 -0.162518 1.411498 -1.274563 8 1 0 -0.439055 2.443888 0.212200 9 6 0 1.285475 -0.494888 -0.292812 10 1 0 1.698131 -0.686453 -1.267515 11 6 0 0.520330 -1.476048 0.299367 12 1 0 0.383363 -2.428601 -0.170286 13 1 0 0.144575 -1.357606 1.292561 14 6 0 1.473310 0.753943 0.261556 15 1 0 1.165252 0.966990 1.265522 16 1 0 2.074613 1.491276 -0.233177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697589 3.8375351 2.3951566 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 230.0384178472 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992594 -0.006126 -0.004054 -0.121253 Ang= -13.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724545. 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) = -231.595832508 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008434378 -0.033273362 -0.010326226 2 1 0.000233514 0.001739120 0.000716792 3 6 -0.003926549 0.030659342 0.004897612 4 1 -0.000461814 -0.003128007 -0.001077125 5 1 -0.003708470 -0.018704226 -0.005446562 6 6 0.007978165 0.021890094 0.001252624 7 1 -0.004350208 -0.015631988 -0.000928767 8 1 -0.001285155 -0.004562009 -0.002256817 9 6 0.005579480 0.033065447 0.009559295 10 1 -0.000280628 -0.001843573 -0.000732566 11 6 -0.006591330 -0.024587928 -0.003799579 12 1 0.002919491 0.007529050 0.002629852 13 1 0.005130598 0.017070553 0.003952676 14 6 0.005477167 -0.027339425 -0.000979115 15 1 0.001937361 0.015100169 0.001169552 16 1 -0.000217246 0.002016742 0.001368353 ------------------------------------------------------------------- Cartesian Forces: Max 0.033273362 RMS 0.011914365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012208585 RMS 0.003841753 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05333 0.00711 0.00973 0.01228 0.01385 Eigenvalues --- 0.01485 0.01892 0.02188 0.02369 0.02544 Eigenvalues --- 0.02784 0.03568 0.03819 0.04761 0.05122 Eigenvalues --- 0.05751 0.06088 0.06220 0.07060 0.07201 Eigenvalues --- 0.07569 0.08952 0.09953 0.12252 0.14279 Eigenvalues --- 0.14874 0.15063 0.16983 0.32383 0.32691 Eigenvalues --- 0.36574 0.37568 0.38829 0.39007 0.39794 Eigenvalues --- 0.39842 0.40289 0.40389 0.40450 0.44106 Eigenvalues --- 0.48990 0.53823 Eigenvectors required to have negative eigenvalues: R12 R6 D15 A25 D37 1 -0.50645 0.40774 -0.17181 -0.16750 -0.16295 A11 D34 A12 A30 D43 1 -0.15495 0.15218 0.14644 0.14309 0.13841 RFO step: Lambda0=7.720153426D-05 Lambda=-2.36313510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.03513100 RMS(Int)= 0.00214324 Iteration 2 RMS(Cart)= 0.00152927 RMS(Int)= 0.00144574 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00144574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03296 0.00020 0.00000 -0.00049 -0.00049 2.03247 R2 2.60894 -0.00229 0.00000 -0.00347 -0.00330 2.60564 R3 2.60507 -0.00421 0.00000 0.00083 0.00046 2.60554 R4 2.02703 0.00012 0.00000 0.00076 0.00076 2.02779 R5 2.01836 -0.00179 0.00000 -0.00176 -0.00141 2.01696 R6 4.11850 -0.00134 0.00000 -0.07521 -0.07487 4.04363 R7 4.39067 0.00793 0.00000 0.10131 0.10058 4.49125 R8 4.33639 0.00394 0.00000 0.06424 0.06462 4.40100 R9 4.40695 0.00641 0.00000 0.12419 0.12388 4.53084 R10 2.02491 -0.00199 0.00000 -0.00003 -0.00003 2.02488 R11 2.02643 0.00010 0.00000 0.00099 0.00099 2.02742 R12 4.16522 0.00938 0.00000 -0.07501 -0.07513 4.09009 R13 2.03269 0.00022 0.00000 -0.00050 -0.00050 2.03218 R14 2.60398 -0.00476 0.00000 -0.00177 -0.00139 2.60259 R15 2.60630 -0.00370 0.00000 0.00037 0.00021 2.60651 R16 2.02359 -0.00079 0.00000 0.00059 0.00052 2.02411 R17 2.01914 -0.00250 0.00000 -0.00018 0.00058 2.01972 R18 2.02495 -0.00149 0.00000 -0.00008 -0.00008 2.02487 R19 2.02649 0.00015 0.00000 0.00086 0.00086 2.02735 A1 2.05747 0.00025 0.00000 0.00337 0.00303 2.06050 A2 2.06419 0.00047 0.00000 0.00614 0.00571 2.06989 A3 2.15944 -0.00096 0.00000 -0.01432 -0.01637 2.14307 A4 2.11186 -0.00091 0.00000 -0.00440 -0.00622 2.10564 A5 2.12906 0.00182 0.00000 -0.00261 -0.00625 2.12281 A6 1.64946 0.00522 0.00000 0.04812 0.04836 1.69782 A7 1.44004 0.00560 0.00000 0.05157 0.05178 1.49182 A8 2.03620 -0.00174 0.00000 -0.00703 -0.00978 2.02641 A9 1.72730 -0.00121 0.00000 0.00014 -0.00027 1.72703 A10 1.47281 -0.00070 0.00000 0.00208 0.00282 1.47563 A11 1.90877 0.00165 0.00000 0.06201 0.06135 1.97013 A12 1.48872 -0.00159 0.00000 -0.06239 -0.06169 1.42702 A13 2.11221 0.00050 0.00000 -0.00967 -0.01367 2.09854 A14 2.10928 -0.00125 0.00000 -0.00743 -0.00908 2.10020 A15 1.72864 -0.00358 0.00000 0.00098 0.00136 1.73000 A16 2.04759 -0.00109 0.00000 -0.00845 -0.01429 2.03329 A17 1.45656 0.00894 0.00000 0.10349 0.10366 1.56022 A18 1.67833 0.00525 0.00000 0.03920 0.03907 1.71739 A19 2.06648 0.00098 0.00000 0.00515 0.00453 2.07101 A20 2.06376 0.00107 0.00000 0.00515 0.00441 2.06817 A21 2.15031 -0.00238 0.00000 -0.01619 -0.01815 2.13216 A22 1.72537 0.00012 0.00000 0.00682 0.00691 1.73229 A23 1.62960 0.00212 0.00000 0.03463 0.03480 1.66439 A24 1.51541 0.00105 0.00000 0.00773 0.00887 1.52427 A25 1.94172 0.00450 0.00000 0.08578 0.08551 2.02722 A26 2.11288 -0.00082 0.00000 -0.00677 -0.00886 2.10403 A27 2.11275 -0.00009 0.00000 -0.00629 -0.01006 2.10268 A28 2.05026 -0.00005 0.00000 -0.00371 -0.00768 2.04258 A29 1.65270 0.00347 0.00000 0.04235 0.04279 1.69550 A30 1.46932 0.00830 0.00000 0.10153 0.10216 1.57149 A31 1.74011 -0.00148 0.00000 -0.00663 -0.00683 1.73328 A32 2.11469 0.00075 0.00000 -0.00982 -0.01643 2.09826 A33 2.11006 -0.00142 0.00000 -0.00605 -0.00749 2.10257 A34 2.04512 -0.00110 0.00000 -0.00817 -0.01100 2.03412 D1 0.06828 0.00502 0.00000 0.07248 0.07228 0.14057 D2 3.08778 -0.00346 0.00000 -0.06877 -0.06897 3.01880 D3 -1.73435 0.00335 0.00000 0.04269 0.04319 -1.69116 D4 -1.30714 0.00205 0.00000 0.03595 0.03525 -1.27189 D5 3.13909 0.00086 0.00000 -0.00865 -0.00862 3.13048 D6 -0.12460 -0.00763 0.00000 -0.14989 -0.14988 -0.27447 D7 1.33646 -0.00082 0.00000 -0.03844 -0.03771 1.29875 D8 1.76367 -0.00212 0.00000 -0.04517 -0.04565 1.71802 D9 -3.02849 0.00802 0.00000 0.08826 0.08752 -2.94097 D10 -0.07144 -0.00404 0.00000 -0.07814 -0.07779 -0.14922 D11 1.72288 -0.00043 0.00000 -0.03258 -0.03274 1.69014 D12 0.18414 0.01221 0.00000 0.16979 0.16895 0.35309 D13 3.14119 0.00015 0.00000 0.00338 0.00364 -3.13836 D14 -1.34767 0.00376 0.00000 0.04894 0.04868 -1.29899 D15 1.97602 0.00656 0.00000 0.09065 0.09082 2.06684 D16 -1.28266 -0.00153 0.00000 -0.04464 -0.04416 -1.32682 D17 0.34863 -0.00216 0.00000 -0.01235 -0.01260 0.33603 D18 -0.98814 0.00022 0.00000 0.00757 0.00628 -0.98186 D19 -3.12017 0.00056 0.00000 0.00571 0.00587 -3.11430 D20 -3.12401 0.00016 0.00000 0.00068 0.00057 -3.12344 D21 1.02715 0.00051 0.00000 -0.00117 0.00016 1.02731 D22 0.93374 0.00231 0.00000 0.01516 0.01607 0.94981 D23 -1.17635 0.00151 0.00000 0.02445 0.02325 -1.15311 D24 3.07111 0.00142 0.00000 0.01832 0.01804 3.08915 D25 -1.16875 0.00062 0.00000 0.01287 0.01448 -1.15427 D26 3.00434 -0.00019 0.00000 0.02217 0.02166 3.02600 D27 0.96862 -0.00027 0.00000 0.01604 0.01645 0.98507 D28 3.07437 0.00154 0.00000 0.01779 0.01756 3.09193 D29 0.96427 0.00074 0.00000 0.02709 0.02474 0.98901 D30 -1.07145 0.00065 0.00000 0.02096 0.01953 -1.05192 D31 -1.67447 0.00140 0.00000 0.02950 0.02970 -1.64478 D32 -1.24217 0.00106 0.00000 0.02645 0.02593 -1.21624 D33 0.06033 0.00380 0.00000 0.07350 0.07329 0.13363 D34 3.06919 -0.00491 0.00000 -0.07871 -0.07889 2.99030 D35 1.38759 -0.00343 0.00000 -0.05860 -0.05817 1.32942 D36 1.81989 -0.00377 0.00000 -0.06166 -0.06193 1.75796 D37 3.12239 -0.00103 0.00000 -0.01460 -0.01457 3.10782 D38 -0.15194 -0.00974 0.00000 -0.16682 -0.16675 -0.31869 D39 1.74323 -0.00466 0.00000 -0.06164 -0.06175 1.68148 D40 -3.03835 0.00715 0.00000 0.08212 0.08133 -2.95702 D41 -0.07628 -0.00478 0.00000 -0.07935 -0.07906 -0.15534 D42 -1.31895 0.00016 0.00000 0.02633 0.02597 -1.29298 D43 0.18266 0.01198 0.00000 0.17009 0.16905 0.35171 D44 -3.13846 0.00004 0.00000 0.00862 0.00866 -3.12980 Item Value Threshold Converged? Maximum Force 0.012209 0.000450 NO RMS Force 0.003842 0.000300 NO Maximum Displacement 0.152995 0.001800 NO RMS Displacement 0.034979 0.001200 NO Predicted change in Energy=-1.422891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.762030 -3.184516 -0.915211 2 1 0 -4.806979 -3.467711 0.121399 3 6 0 -3.524529 -3.136957 -1.521468 4 1 0 -2.651767 -3.498121 -1.012247 5 1 0 -3.421352 -2.971905 -2.570896 6 6 0 -5.909633 -2.721431 -1.523177 7 1 0 -5.947595 -2.606669 -2.587855 8 1 0 -6.852221 -2.775078 -1.013578 9 6 0 -4.324445 -0.564609 -1.929327 10 1 0 -4.264512 -0.308927 -2.972154 11 6 0 -3.194034 -1.034635 -1.298441 12 1 0 -2.247860 -1.028233 -1.800435 13 1 0 -3.180360 -1.166534 -0.237911 14 6 0 -5.565964 -0.593338 -1.329087 15 1 0 -5.648283 -0.676436 -0.263975 16 1 0 -6.430543 -0.229709 -1.849895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075537 0.000000 3 C 1.378847 2.110234 0.000000 4 H 2.135644 2.435368 1.073060 0.000000 5 H 2.141008 3.068263 1.067327 1.816192 0.000000 6 C 1.378790 2.115989 2.421030 3.387918 2.711455 7 H 2.130073 3.063080 2.699933 3.760281 2.552565 8 H 2.132185 2.439452 3.385623 4.262230 3.772908 9 C 2.843207 3.586965 2.724553 3.499196 2.649954 10 H 3.570371 4.454465 3.263406 4.075922 2.821945 11 C 2.688394 3.246135 2.139795 2.538645 2.328911 12 H 3.428445 4.024127 2.480811 2.623877 2.397615 13 H 2.651918 2.840847 2.376666 2.513027 2.959774 14 C 2.744414 3.307867 3.267180 4.126826 3.434971 15 H 2.738616 2.940667 3.485080 4.183410 3.943385 16 H 3.519724 4.123908 4.123696 5.065897 4.134575 6 7 8 9 10 6 C 0.000000 7 H 1.071518 0.000000 8 H 1.072866 1.823474 0.000000 9 C 2.707334 2.690406 3.480577 0.000000 10 H 3.259774 2.874034 4.076046 1.075385 0.000000 11 C 3.204725 3.422861 4.061110 1.377232 2.115157 12 H 4.043807 4.098724 4.987058 2.131611 2.440740 13 H 3.393898 3.905614 4.083092 2.128880 3.063815 14 C 2.164384 2.404920 2.552252 1.379306 2.115263 15 H 2.415760 3.035755 2.532917 2.130364 3.063351 16 H 2.566470 2.535303 2.712221 2.134037 2.440784 11 12 13 14 15 11 C 0.000000 12 H 1.071114 0.000000 13 H 1.068788 1.824874 0.000000 14 C 2.412827 3.379515 2.685205 0.000000 15 H 2.687334 3.747979 2.516251 1.071516 0.000000 16 H 3.380384 4.258512 3.746975 1.072829 1.823908 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 -1.370415 0.242933 0.290714 2 1 0 -1.808943 0.317446 1.269959 3 6 0 -1.248620 -1.010080 -0.271728 4 1 0 -1.696743 -1.865511 0.196121 5 1 0 -0.925712 -1.141815 -1.280472 6 6 0 -0.802319 1.369449 -0.265426 7 1 0 -0.524651 1.378968 -1.300299 8 1 0 -0.919654 2.325266 0.207530 9 6 0 1.367468 -0.249404 -0.297016 10 1 0 1.779547 -0.338748 -1.286290 11 6 0 0.789246 -1.358072 0.280290 12 1 0 0.858682 -2.316756 -0.192351 13 1 0 0.495648 -1.343228 1.307854 14 6 0 1.265263 1.007265 0.262290 15 1 0 1.020603 1.117640 1.299644 16 1 0 1.717482 1.854191 -0.216434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5745586 3.8733012 2.4135565 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 230.3868914423 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995340 -0.003501 -0.003043 -0.096314 Ang= -11.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.609668265 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004200408 -0.022980706 -0.005791167 2 1 -0.000002759 0.001820808 0.000658195 3 6 -0.000255821 0.021970683 0.004527302 4 1 -0.000145512 -0.002526617 -0.000841001 5 1 -0.002633586 -0.013215479 -0.004757080 6 6 0.004660579 0.016732554 0.001299710 7 1 -0.002802542 -0.007604878 -0.000287343 8 1 -0.001085162 -0.002174691 -0.001380424 9 6 0.003096950 0.021791388 0.005098660 10 1 -0.000187377 -0.001885676 -0.000687401 11 6 -0.003961466 -0.017424127 -0.002684830 12 1 0.002882824 0.005287805 0.002093148 13 1 0.003801932 0.009951635 0.002646525 14 6 0.001377008 -0.019048977 -0.001522686 15 1 -0.000055747 0.007650680 0.000427696 16 1 -0.000488912 0.001655596 0.001200698 ------------------------------------------------------------------- Cartesian Forces: Max 0.022980706 RMS 0.008045440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006679918 RMS 0.002091867 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05300 0.00710 0.01039 0.01318 0.01389 Eigenvalues --- 0.01540 0.01911 0.02172 0.02349 0.02547 Eigenvalues --- 0.02759 0.03537 0.03790 0.04793 0.05101 Eigenvalues --- 0.05722 0.06084 0.06215 0.07005 0.07147 Eigenvalues --- 0.07489 0.08883 0.09904 0.12094 0.14176 Eigenvalues --- 0.14672 0.14881 0.16825 0.32308 0.32560 Eigenvalues --- 0.36503 0.37462 0.38814 0.39006 0.39793 Eigenvalues --- 0.39841 0.40288 0.40387 0.40454 0.43989 Eigenvalues --- 0.48975 0.53950 Eigenvectors required to have negative eigenvalues: R12 R6 D15 A25 D37 1 0.50573 -0.41151 0.17245 0.16962 0.16161 A11 D34 A12 A30 A17 1 0.15447 -0.15179 -0.14476 -0.14424 -0.13695 RFO step: Lambda0=1.438915164D-05 Lambda=-1.23272559D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.02634902 RMS(Int)= 0.00178723 Iteration 2 RMS(Cart)= 0.00125409 RMS(Int)= 0.00121004 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00121004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00016 0.00000 -0.00052 -0.00052 2.03195 R2 2.60564 0.00051 0.00000 0.00185 0.00189 2.60754 R3 2.60554 0.00012 0.00000 0.00927 0.00909 2.61462 R4 2.02779 0.00033 0.00000 0.00142 0.00142 2.02921 R5 2.01696 0.00012 0.00000 0.00362 0.00397 2.02093 R6 4.04363 -0.00177 0.00000 -0.08666 -0.08663 3.95700 R7 4.49125 0.00415 0.00000 0.06480 0.06443 4.55568 R8 4.40100 0.00256 0.00000 0.07162 0.07194 4.47294 R9 4.53084 0.00448 0.00000 0.14012 0.13995 4.67079 R10 2.02488 -0.00043 0.00000 0.00154 0.00154 2.02642 R11 2.02742 0.00041 0.00000 0.00239 0.00239 2.02981 R12 4.09009 0.00156 0.00000 -0.11492 -0.11508 3.97501 R13 2.03218 0.00021 0.00000 -0.00018 -0.00018 2.03201 R14 2.60259 0.00007 0.00000 0.00478 0.00496 2.60756 R15 2.60651 0.00013 0.00000 0.00884 0.00879 2.61530 R16 2.02411 0.00030 0.00000 0.00300 0.00296 2.02707 R17 2.01972 -0.00039 0.00000 0.00351 0.00394 2.02366 R18 2.02487 -0.00016 0.00000 0.00160 0.00160 2.02647 R19 2.02735 0.00037 0.00000 0.00234 0.00234 2.02969 A1 2.06050 0.00042 0.00000 0.00606 0.00533 2.06582 A2 2.06989 0.00010 0.00000 0.00240 0.00172 2.07161 A3 2.14307 -0.00091 0.00000 -0.02013 -0.02232 2.12075 A4 2.10564 -0.00044 0.00000 -0.00467 -0.00694 2.09869 A5 2.12281 0.00024 0.00000 -0.01821 -0.02240 2.10041 A6 1.69782 0.00267 0.00000 0.04235 0.04289 1.74071 A7 1.49182 0.00303 0.00000 0.04660 0.04717 1.53899 A8 2.02641 -0.00102 0.00000 -0.01051 -0.01414 2.01228 A9 1.72703 -0.00014 0.00000 0.00829 0.00799 1.73502 A10 1.47563 -0.00009 0.00000 0.00897 0.00944 1.48507 A11 1.97013 0.00161 0.00000 0.07359 0.07364 2.04377 A12 1.42702 -0.00158 0.00000 -0.07239 -0.07194 1.35508 A13 2.09854 0.00002 0.00000 -0.01097 -0.01420 2.08434 A14 2.10020 -0.00065 0.00000 -0.00983 -0.01111 2.08909 A15 1.73000 -0.00068 0.00000 0.01612 0.01674 1.74674 A16 2.03329 -0.00121 0.00000 -0.01918 -0.02236 2.01094 A17 1.56022 0.00412 0.00000 0.07738 0.07730 1.63752 A18 1.71739 0.00209 0.00000 0.02513 0.02500 1.74239 A19 2.07101 0.00017 0.00000 0.00101 0.00025 2.07126 A20 2.06817 0.00038 0.00000 0.00096 0.00009 2.06826 A21 2.13216 -0.00102 0.00000 -0.01495 -0.01695 2.11520 A22 1.73229 0.00039 0.00000 0.01462 0.01468 1.74697 A23 1.66439 0.00143 0.00000 0.03733 0.03722 1.70161 A24 1.52427 0.00075 0.00000 0.01515 0.01650 1.54078 A25 2.02722 0.00297 0.00000 0.07229 0.07178 2.09900 A26 2.10403 -0.00053 0.00000 -0.00846 -0.01048 2.09354 A27 2.10268 0.00000 0.00000 -0.01039 -0.01406 2.08862 A28 2.04258 -0.00086 0.00000 -0.01685 -0.02063 2.02196 A29 1.69550 0.00179 0.00000 0.03989 0.04018 1.73568 A30 1.57149 0.00395 0.00000 0.07248 0.07268 1.64417 A31 1.73328 -0.00026 0.00000 0.00387 0.00375 1.73703 A32 2.09826 0.00004 0.00000 -0.00862 -0.01288 2.08538 A33 2.10257 -0.00073 0.00000 -0.01038 -0.01158 2.09099 A34 2.03412 -0.00110 0.00000 -0.01928 -0.02137 2.01275 D1 0.14057 0.00316 0.00000 0.07848 0.07834 0.21890 D2 3.01880 -0.00255 0.00000 -0.07533 -0.07490 2.94390 D3 -1.69116 0.00173 0.00000 0.04248 0.04290 -1.64826 D4 -1.27189 0.00134 0.00000 0.03857 0.03799 -1.23390 D5 3.13048 0.00013 0.00000 -0.01156 -0.01153 3.11895 D6 -0.27447 -0.00559 0.00000 -0.16537 -0.16476 -0.43924 D7 1.29875 -0.00130 0.00000 -0.04755 -0.04697 1.25178 D8 1.71802 -0.00169 0.00000 -0.05147 -0.05187 1.66615 D9 -2.94097 0.00366 0.00000 0.05563 0.05517 -2.88579 D10 -0.14922 -0.00265 0.00000 -0.08026 -0.07974 -0.22896 D11 1.69014 -0.00079 0.00000 -0.04273 -0.04253 1.64762 D12 0.35309 0.00668 0.00000 0.14584 0.14504 0.49812 D13 -3.13836 0.00038 0.00000 0.00995 0.01012 -3.12823 D14 -1.29899 0.00223 0.00000 0.04748 0.04734 -1.25165 D15 2.06684 0.00395 0.00000 0.09047 0.09000 2.15684 D16 -1.32682 -0.00145 0.00000 -0.05584 -0.05490 -1.38172 D17 0.33603 -0.00119 0.00000 -0.01084 -0.01109 0.32493 D18 -0.98186 0.00027 0.00000 0.00881 0.00788 -0.97398 D19 -3.11430 0.00038 0.00000 0.00506 0.00513 -3.10917 D20 -3.12344 0.00005 0.00000 0.00018 0.00051 -3.12293 D21 1.02731 0.00016 0.00000 -0.00356 -0.00224 1.02507 D22 0.94981 0.00112 0.00000 0.01398 0.01448 0.96429 D23 -1.15311 0.00037 0.00000 0.00914 0.00849 -1.14462 D24 3.08915 0.00079 0.00000 0.01507 0.01500 3.10415 D25 -1.15427 0.00041 0.00000 0.00985 0.01030 -1.14397 D26 3.02600 -0.00034 0.00000 0.00502 0.00431 3.03030 D27 0.98507 0.00008 0.00000 0.01095 0.01082 0.99589 D28 3.09193 0.00085 0.00000 0.01533 0.01535 3.10728 D29 0.98901 0.00010 0.00000 0.01049 0.00937 0.99838 D30 -1.05192 0.00052 0.00000 0.01642 0.01588 -1.03604 D31 -1.64478 0.00089 0.00000 0.02746 0.02783 -1.61695 D32 -1.21624 0.00086 0.00000 0.02272 0.02214 -1.19410 D33 0.13363 0.00270 0.00000 0.07901 0.07858 0.21220 D34 2.99030 -0.00317 0.00000 -0.07041 -0.07025 2.92006 D35 1.32942 -0.00238 0.00000 -0.06330 -0.06264 1.26678 D36 1.75796 -0.00241 0.00000 -0.06803 -0.06833 1.68962 D37 3.10782 -0.00058 0.00000 -0.01175 -0.01189 3.09593 D38 -0.31869 -0.00644 0.00000 -0.16116 -0.16072 -0.47940 D39 1.68148 -0.00246 0.00000 -0.05455 -0.05469 1.62679 D40 -2.95702 0.00322 0.00000 0.05243 0.05185 -2.90517 D41 -0.15534 -0.00310 0.00000 -0.08186 -0.08145 -0.23679 D42 -1.29298 0.00083 0.00000 0.03605 0.03561 -1.25736 D43 0.35171 0.00651 0.00000 0.14304 0.14215 0.49386 D44 -3.12980 0.00019 0.00000 0.00875 0.00885 -3.12095 Item Value Threshold Converged? Maximum Force 0.006680 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.116173 0.001800 NO RMS Displacement 0.026350 0.001200 NO Predicted change in Energy=-7.523402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.773693 -3.199550 -0.924180 2 1 0 -4.822468 -3.465601 0.116508 3 6 0 -3.532283 -3.105029 -1.519115 4 1 0 -2.661777 -3.483956 -1.017412 5 1 0 -3.447409 -3.022369 -2.581962 6 6 0 -5.908576 -2.696456 -1.535148 7 1 0 -5.953631 -2.649136 -2.605491 8 1 0 -6.858603 -2.774922 -1.040124 9 6 0 -4.314746 -0.549406 -1.916588 10 1 0 -4.263789 -0.308827 -2.963382 11 6 0 -3.188640 -1.051439 -1.297024 12 1 0 -2.240367 -1.013377 -1.796996 13 1 0 -3.151100 -1.105058 -0.228152 14 6 0 -5.559776 -0.633477 -1.318116 15 1 0 -5.630834 -0.653855 -0.248305 16 1 0 -6.424415 -0.252354 -1.828768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075264 0.000000 3 C 1.379849 2.114202 0.000000 4 H 2.133019 2.440224 1.073812 0.000000 5 H 2.130414 3.060879 1.069429 1.810551 0.000000 6 C 1.383599 2.121128 2.411215 3.380815 2.694323 7 H 2.126503 3.058664 2.692764 3.749029 2.533970 8 H 2.130869 2.441451 3.376804 4.256359 3.751631 9 C 2.866840 3.591024 2.702118 3.486030 2.703801 10 H 3.574161 4.445567 3.231060 4.053971 2.859242 11 C 2.695513 3.239698 2.093955 2.504577 2.366980 12 H 3.458165 4.042542 2.474121 2.624709 2.471674 13 H 2.739373 2.912804 2.410762 2.553728 3.050295 14 C 2.712535 3.259248 3.203077 4.076034 3.430190 15 H 2.769849 2.948298 3.468015 4.173283 3.977833 16 H 3.497017 4.083539 4.074072 5.025832 4.135558 6 7 8 9 10 6 C 0.000000 7 H 1.072335 0.000000 8 H 1.074131 1.812504 0.000000 9 C 2.701039 2.751253 3.491750 0.000000 10 H 3.232019 2.908728 4.063694 1.075291 0.000000 11 C 3.187606 3.451072 4.062637 1.379859 2.117585 12 H 4.044388 4.137354 5.000400 2.128995 2.439484 13 H 3.441579 3.986239 4.146484 2.124532 3.058356 14 C 2.103485 2.423910 2.519925 1.383957 2.119405 15 H 2.430088 3.105104 2.575524 2.127479 3.059330 16 H 2.515141 2.563104 2.678400 2.132289 2.441074 11 12 13 14 15 11 C 0.000000 12 H 1.072681 0.000000 13 H 1.070874 1.816346 0.000000 14 C 2.407784 3.375223 2.685542 0.000000 15 H 2.687414 3.744725 2.520530 1.072362 0.000000 16 H 3.375133 4.252813 3.742147 1.074066 1.813515 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 -1.403149 0.063118 0.290016 2 1 0 -1.824144 0.079311 1.279306 3 6 0 -1.071659 -1.157550 -0.261405 4 1 0 -1.412112 -2.067781 0.195369 5 1 0 -0.823004 -1.232104 -1.298850 6 6 0 -0.956756 1.250925 -0.261520 7 1 0 -0.757455 1.300972 -1.313982 8 1 0 -1.222334 2.184343 0.198868 9 6 0 1.400535 -0.067306 -0.294035 10 1 0 1.797698 -0.088797 -1.293060 11 6 0 0.952847 -1.246268 0.265995 12 1 0 1.179287 -2.182911 -0.205247 13 1 0 0.746668 -1.289632 1.315939 14 6 0 1.078340 1.158240 0.262351 15 1 0 0.891464 1.226735 1.316081 16 1 0 1.422985 2.062914 -0.202842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900189 3.9245859 2.4374326 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 230.8927362762 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997709 -0.001731 -0.001302 -0.067623 Ang= -7.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.616905019 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001999801 -0.011699865 -0.002579973 2 1 -0.000075432 0.001411104 0.000567032 3 6 0.001232001 0.011175276 0.002427860 4 1 0.000057501 -0.001565824 -0.000317436 5 1 -0.000891451 -0.006738280 -0.002671857 6 6 0.002142723 0.010047513 0.001967156 7 1 -0.001357412 -0.002339643 -0.000317692 8 1 -0.000683403 -0.000694035 -0.000580051 9 6 0.000972481 0.010704598 0.002570736 10 1 -0.000144023 -0.001325042 -0.000529428 11 6 -0.001753700 -0.008346575 -0.001740158 12 1 0.001969376 0.002945233 0.001216251 13 1 0.002104075 0.003503403 0.001245290 14 6 -0.000713019 -0.010813250 -0.002330574 15 1 -0.000485923 0.002630355 0.000370112 16 1 -0.000373994 0.001105033 0.000702732 ------------------------------------------------------------------- Cartesian Forces: Max 0.011699865 RMS 0.004134295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855129 RMS 0.000990114 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05258 0.00707 0.01073 0.01352 0.01376 Eigenvalues --- 0.01545 0.01933 0.02170 0.02334 0.02583 Eigenvalues --- 0.02727 0.03498 0.03751 0.04754 0.05071 Eigenvalues --- 0.05680 0.06067 0.06205 0.06902 0.07081 Eigenvalues --- 0.07342 0.08782 0.09924 0.11846 0.14013 Eigenvalues --- 0.14309 0.14540 0.16590 0.32169 0.32368 Eigenvalues --- 0.36371 0.37277 0.38796 0.39004 0.39794 Eigenvalues --- 0.39841 0.40288 0.40383 0.40458 0.43862 Eigenvalues --- 0.48950 0.54066 Eigenvectors required to have negative eigenvalues: R12 R6 A25 D15 D37 1 -0.51143 0.41028 -0.16735 -0.16674 -0.15929 A11 A30 D34 A17 A12 1 -0.15158 0.14776 0.14738 0.14109 0.13962 RFO step: Lambda0=8.812679941D-06 Lambda=-4.09843621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01959672 RMS(Int)= 0.00134025 Iteration 2 RMS(Cart)= 0.00092468 RMS(Int)= 0.00092083 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00092083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 0.00020 0.00000 0.00022 0.00022 2.03218 R2 2.60754 0.00187 0.00000 0.01072 0.01081 2.61834 R3 2.61462 0.00136 0.00000 0.00833 0.00832 2.62295 R4 2.02921 0.00045 0.00000 0.00251 0.00251 2.03172 R5 2.02093 0.00074 0.00000 0.00704 0.00764 2.02857 R6 3.95700 -0.00115 0.00000 -0.09971 -0.09966 3.85734 R7 4.55568 0.00119 0.00000 0.00297 0.00316 4.55883 R8 4.47294 0.00128 0.00000 0.06131 0.06097 4.53391 R9 4.67079 0.00235 0.00000 0.13865 0.13863 4.80942 R10 2.02642 0.00027 0.00000 0.00244 0.00244 2.02886 R11 2.02981 0.00039 0.00000 0.00290 0.00290 2.03272 R12 3.97501 -0.00233 0.00000 -0.12521 -0.12530 3.84971 R13 2.03201 0.00021 0.00000 0.00051 0.00051 2.03251 R14 2.60756 0.00173 0.00000 0.01186 0.01187 2.61942 R15 2.61530 0.00104 0.00000 0.00744 0.00736 2.62266 R16 2.02707 0.00072 0.00000 0.00394 0.00383 2.03090 R17 2.02366 0.00047 0.00000 0.00447 0.00444 2.02809 R18 2.02647 0.00035 0.00000 0.00219 0.00219 2.02866 R19 2.02969 0.00036 0.00000 0.00292 0.00292 2.03261 A1 2.06582 0.00028 0.00000 0.00101 -0.00008 2.06574 A2 2.07161 -0.00024 0.00000 -0.00319 -0.00418 2.06744 A3 2.12075 -0.00039 0.00000 -0.01714 -0.01894 2.10181 A4 2.09869 -0.00020 0.00000 -0.01216 -0.01435 2.08434 A5 2.10041 0.00003 0.00000 -0.02064 -0.02451 2.07590 A6 1.74071 0.00075 0.00000 0.03295 0.03327 1.77398 A7 1.53899 0.00106 0.00000 0.03576 0.03600 1.57499 A8 2.01228 -0.00071 0.00000 -0.01895 -0.02256 1.98972 A9 1.73502 0.00036 0.00000 0.01449 0.01466 1.74968 A10 1.48507 0.00007 0.00000 0.00964 0.01012 1.49519 A11 2.04377 0.00098 0.00000 0.08057 0.08089 2.12466 A12 1.35508 -0.00082 0.00000 -0.07172 -0.07159 1.28348 A13 2.08434 -0.00011 0.00000 -0.00731 -0.00912 2.07522 A14 2.08909 -0.00017 0.00000 -0.00932 -0.00996 2.07914 A15 1.74674 0.00052 0.00000 0.02432 0.02488 1.77162 A16 2.01094 -0.00063 0.00000 -0.02041 -0.02142 1.98952 A17 1.63752 0.00103 0.00000 0.04366 0.04350 1.68102 A18 1.74239 0.00040 0.00000 0.01137 0.01123 1.75362 A19 2.07126 -0.00015 0.00000 -0.00483 -0.00544 2.06582 A20 2.06826 -0.00005 0.00000 -0.00281 -0.00353 2.06473 A21 2.11520 -0.00017 0.00000 -0.01035 -0.01196 2.10324 A22 1.74697 0.00026 0.00000 0.01897 0.01885 1.76582 A23 1.70161 0.00078 0.00000 0.04331 0.04320 1.74481 A24 1.54078 0.00051 0.00000 0.02290 0.02395 1.56473 A25 2.09900 0.00109 0.00000 0.04471 0.04391 2.14291 A26 2.09354 -0.00011 0.00000 -0.01141 -0.01318 2.08037 A27 2.08862 0.00021 0.00000 -0.00966 -0.01218 2.07644 A28 2.02196 -0.00101 0.00000 -0.02649 -0.02920 1.99275 A29 1.73568 0.00094 0.00000 0.03573 0.03586 1.77153 A30 1.64417 0.00103 0.00000 0.03814 0.03823 1.68240 A31 1.73703 0.00022 0.00000 0.01426 0.01419 1.75122 A32 2.08538 -0.00016 0.00000 -0.00677 -0.00888 2.07650 A33 2.09099 -0.00022 0.00000 -0.01184 -0.01279 2.07820 A34 2.01275 -0.00063 0.00000 -0.02175 -0.02293 1.98982 D1 0.21890 0.00149 0.00000 0.08177 0.08143 0.30034 D2 2.94390 -0.00113 0.00000 -0.06569 -0.06521 2.87869 D3 -1.64826 0.00063 0.00000 0.04675 0.04704 -1.60123 D4 -1.23390 0.00075 0.00000 0.04820 0.04790 -1.18600 D5 3.11895 -0.00024 0.00000 -0.01037 -0.01050 3.10844 D6 -0.43924 -0.00285 0.00000 -0.15783 -0.15715 -0.59639 D7 1.25178 -0.00109 0.00000 -0.04538 -0.04490 1.20688 D8 1.66615 -0.00097 0.00000 -0.04393 -0.04404 1.62211 D9 -2.88579 0.00095 0.00000 0.01988 0.01980 -2.86600 D10 -0.22896 -0.00131 0.00000 -0.07064 -0.07031 -0.29927 D11 1.64762 -0.00055 0.00000 -0.04440 -0.04422 1.60340 D12 0.49812 0.00260 0.00000 0.11176 0.11128 0.60940 D13 -3.12823 0.00034 0.00000 0.02124 0.02117 -3.10706 D14 -1.25165 0.00111 0.00000 0.04747 0.04726 -1.20439 D15 2.15684 0.00137 0.00000 0.07759 0.07723 2.23407 D16 -1.38172 -0.00102 0.00000 -0.06134 -0.05991 -1.44163 D17 0.32493 -0.00080 0.00000 -0.01625 -0.01666 0.30827 D18 -0.97398 0.00035 0.00000 0.00715 0.00662 -0.96737 D19 -3.10917 0.00017 0.00000 0.00131 0.00108 -3.10809 D20 -3.12293 0.00022 0.00000 0.00530 0.00603 -3.11690 D21 1.02507 0.00004 0.00000 -0.00053 0.00049 1.02555 D22 0.96429 0.00014 0.00000 -0.00046 -0.00044 0.96385 D23 -1.14462 -0.00011 0.00000 -0.00916 -0.00947 -1.15409 D24 3.10415 0.00026 0.00000 0.00226 0.00232 3.10647 D25 -1.14397 -0.00010 0.00000 -0.00816 -0.00837 -1.15234 D26 3.03030 -0.00035 0.00000 -0.01686 -0.01740 3.01291 D27 0.99589 0.00002 0.00000 -0.00543 -0.00561 0.99028 D28 3.10728 0.00025 0.00000 0.00108 0.00109 3.10837 D29 0.99838 0.00000 0.00000 -0.00761 -0.00794 0.99044 D30 -1.03604 0.00037 0.00000 0.00381 0.00385 -1.03219 D31 -1.61695 0.00033 0.00000 0.02363 0.02402 -1.59293 D32 -1.19410 0.00050 0.00000 0.01963 0.01904 -1.17506 D33 0.21220 0.00140 0.00000 0.08405 0.08353 0.29573 D34 2.92006 -0.00122 0.00000 -0.04609 -0.04576 2.87429 D35 1.26678 -0.00130 0.00000 -0.05675 -0.05610 1.21067 D36 1.68962 -0.00113 0.00000 -0.06074 -0.06108 1.62854 D37 3.09593 -0.00023 0.00000 0.00368 0.00341 3.09934 D38 -0.47940 -0.00286 0.00000 -0.12646 -0.12588 -0.60529 D39 1.62679 -0.00082 0.00000 -0.03531 -0.03548 1.59131 D40 -2.90517 0.00092 0.00000 0.02949 0.02913 -2.87605 D41 -0.23679 -0.00161 0.00000 -0.07154 -0.07122 -0.30801 D42 -1.25736 0.00082 0.00000 0.04522 0.04486 -1.21250 D43 0.49386 0.00256 0.00000 0.11002 0.10947 0.60332 D44 -3.12095 0.00003 0.00000 0.00899 0.00913 -3.11182 Item Value Threshold Converged? Maximum Force 0.002855 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.101273 0.001800 NO RMS Displacement 0.019673 0.001200 NO Predicted change in Energy=-2.476919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.778817 -3.210478 -0.933023 2 1 0 -4.826910 -3.453478 0.113439 3 6 0 -3.531310 -3.074020 -1.520307 4 1 0 -2.666483 -3.474013 -1.022309 5 1 0 -3.458342 -3.075960 -2.591295 6 6 0 -5.903827 -2.667795 -1.538334 7 1 0 -5.963120 -2.659233 -2.610286 8 1 0 -6.857098 -2.758287 -1.048286 9 6 0 -4.311345 -0.538586 -1.904615 10 1 0 -4.263220 -0.307222 -2.953891 11 6 0 -3.187067 -1.074554 -1.296243 12 1 0 -2.235386 -0.993245 -1.788873 13 1 0 -3.128307 -1.079361 -0.224642 14 6 0 -5.561526 -0.671829 -1.316886 15 1 0 -5.637190 -0.655620 -0.246159 16 1 0 -6.422159 -0.271131 -1.822546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075381 0.000000 3 C 1.385568 2.119362 0.000000 4 H 2.130581 2.440858 1.075138 0.000000 5 H 2.124056 3.054682 1.073472 1.802000 0.000000 6 C 1.388004 2.122594 2.407111 3.375895 2.693645 7 H 2.125948 3.056219 2.696999 3.748780 2.539278 8 H 2.130027 2.440197 3.373924 4.251376 3.746110 9 C 2.881237 3.582589 2.680405 3.478615 2.763587 10 H 3.574723 4.430033 3.200942 4.038458 2.906065 11 C 2.688450 3.214897 2.041218 2.470516 2.399244 12 H 3.481041 4.048152 2.466003 2.632048 2.545036 13 H 2.787050 2.938704 2.412431 2.565913 3.113900 14 C 2.684161 3.212952 3.151773 4.039836 3.439090 15 H 2.781346 2.934940 3.450630 4.167835 4.013114 16 H 3.483042 4.052183 4.037888 5.000393 4.152379 6 7 8 9 10 6 C 0.000000 7 H 1.073625 0.000000 8 H 1.075668 1.802458 0.000000 9 C 2.683969 2.779114 3.484426 0.000000 10 H 3.204325 2.922274 4.045647 1.075559 0.000000 11 C 3.158767 3.456065 4.045438 1.386138 2.120071 12 H 4.040340 4.164882 5.002407 2.128314 2.437213 13 H 3.457228 4.027836 4.171459 2.124694 3.055000 14 C 2.037176 2.404981 2.470619 1.387850 2.120925 15 H 2.406171 3.116054 2.559842 2.126508 3.056303 16 H 2.468490 2.556225 2.640945 2.129273 2.437676 11 12 13 14 15 11 C 0.000000 12 H 1.074706 0.000000 13 H 1.073221 1.803203 0.000000 14 C 2.408457 3.374802 2.698080 0.000000 15 H 2.698385 3.750497 2.544507 1.073520 0.000000 16 H 3.374656 4.248724 3.749132 1.075612 1.802499 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 -1.413425 -0.037862 0.282999 2 1 0 -1.810325 -0.050651 1.282374 3 6 0 -0.953168 -1.227697 -0.257606 4 1 0 -1.245211 -2.159824 0.191584 5 1 0 -0.785490 -1.286740 -1.316256 6 6 0 -1.018003 1.178540 -0.256040 7 1 0 -0.865726 1.251271 -1.316319 8 1 0 -1.362323 2.089930 0.199892 9 6 0 1.410488 0.036027 -0.284083 10 1 0 1.796515 0.046551 -1.287926 11 6 0 1.020994 -1.178385 0.258943 12 1 0 1.356471 -2.089974 -0.200898 13 1 0 0.872307 -1.249858 1.319408 14 6 0 0.952766 1.229105 0.257381 15 1 0 0.798444 1.293576 1.317793 16 1 0 1.247421 2.157350 -0.199216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6001358 3.9987106 2.4641863 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 231.5585157547 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 -0.000720 0.000696 -0.036988 Ang= -4.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619230598 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108959 -0.001472328 -0.000011602 2 1 -0.000112362 0.000433845 0.000324753 3 6 0.001498912 0.000939971 0.000094596 4 1 0.000195179 -0.000332307 0.000324022 5 1 0.000193291 -0.000313678 -0.000364692 6 6 -0.000620875 0.002588032 0.000960099 7 1 -0.000126697 0.000151789 -0.000310690 8 1 -0.000169578 -0.000069346 -0.000065540 9 6 0.000379675 0.001602619 0.000419948 10 1 -0.000031548 -0.000253176 -0.000199214 11 6 -0.000197319 -0.001102201 -0.001072534 12 1 0.000805718 0.000400282 -0.000042060 13 1 0.000184367 -0.000566386 0.000529220 14 6 -0.001592973 -0.002106410 -0.001087315 15 1 -0.000078731 -0.000004982 0.000409052 16 1 -0.000218100 0.000104274 0.000091956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588032 RMS 0.000784847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702936 RMS 0.000400142 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05196 0.00715 0.01095 0.01346 0.01379 Eigenvalues --- 0.01551 0.01935 0.02151 0.02325 0.02632 Eigenvalues --- 0.02709 0.03466 0.03719 0.04698 0.05039 Eigenvalues --- 0.05633 0.06043 0.06191 0.06732 0.07014 Eigenvalues --- 0.07176 0.08662 0.09878 0.11566 0.13723 Eigenvalues --- 0.13940 0.14100 0.16342 0.31929 0.32185 Eigenvalues --- 0.36186 0.37054 0.38778 0.39002 0.39793 Eigenvalues --- 0.39840 0.40287 0.40378 0.40459 0.43767 Eigenvalues --- 0.48920 0.54151 Eigenvectors required to have negative eigenvalues: R12 R6 A25 D15 D37 1 -0.52003 0.40640 -0.16410 -0.15949 -0.15597 A30 A11 A17 D34 D43 1 0.15038 -0.14813 0.14468 0.14270 0.13943 RFO step: Lambda0=1.526519857D-05 Lambda=-1.75579010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597269 RMS(Int)= 0.00005355 Iteration 2 RMS(Cart)= 0.00004106 RMS(Int)= 0.00003224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 0.00022 0.00000 0.00079 0.00079 2.03297 R2 2.61834 0.00155 0.00000 0.00662 0.00663 2.62497 R3 2.62295 0.00142 0.00000 0.00141 0.00141 2.62436 R4 2.03172 0.00043 0.00000 0.00148 0.00148 2.03320 R5 2.02857 0.00043 0.00000 0.00206 0.00209 2.03066 R6 3.85734 -0.00025 0.00000 -0.03367 -0.03368 3.82366 R7 4.55883 -0.00040 0.00000 -0.03032 -0.03029 4.52855 R8 4.53391 -0.00003 0.00000 -0.00581 -0.00588 4.52804 R9 4.80942 0.00019 0.00000 0.01256 0.01259 4.82201 R10 2.02886 0.00032 0.00000 0.00093 0.00093 2.02979 R11 2.03272 0.00013 0.00000 0.00061 0.00061 2.03333 R12 3.84971 -0.00170 0.00000 -0.02519 -0.02518 3.82453 R13 2.03251 0.00014 0.00000 0.00046 0.00046 2.03297 R14 2.61942 0.00126 0.00000 0.00573 0.00573 2.62515 R15 2.62266 0.00134 0.00000 0.00155 0.00154 2.62420 R16 2.03090 0.00079 0.00000 0.00229 0.00229 2.03319 R17 2.02809 0.00068 0.00000 0.00155 0.00152 2.02962 R18 2.02866 0.00041 0.00000 0.00106 0.00106 2.02972 R19 2.03261 0.00017 0.00000 0.00072 0.00072 2.03334 A1 2.06574 0.00002 0.00000 -0.00300 -0.00306 2.06268 A2 2.06744 -0.00040 0.00000 -0.00429 -0.00435 2.06309 A3 2.10181 0.00033 0.00000 0.00139 0.00132 2.10314 A4 2.08434 0.00000 0.00000 -0.00694 -0.00699 2.07735 A5 2.07590 0.00015 0.00000 -0.00052 -0.00064 2.07526 A6 1.77398 -0.00033 0.00000 0.00351 0.00349 1.77747 A7 1.57499 -0.00023 0.00000 0.00405 0.00402 1.57901 A8 1.98972 -0.00012 0.00000 -0.00403 -0.00411 1.98561 A9 1.74968 0.00031 0.00000 0.00477 0.00481 1.75448 A10 1.49519 -0.00001 0.00000 -0.00160 -0.00159 1.49360 A11 2.12466 0.00017 0.00000 0.01647 0.01646 2.14111 A12 1.28348 0.00006 0.00000 -0.01015 -0.01019 1.27330 A13 2.07522 -0.00008 0.00000 0.00082 0.00080 2.07602 A14 2.07914 0.00010 0.00000 -0.00205 -0.00205 2.07708 A15 1.77162 0.00027 0.00000 0.00485 0.00485 1.77647 A16 1.98952 -0.00005 0.00000 -0.00302 -0.00302 1.98650 A17 1.68102 -0.00015 0.00000 0.00147 0.00146 1.68248 A18 1.75362 -0.00009 0.00000 0.00125 0.00126 1.75488 A19 2.06582 -0.00016 0.00000 -0.00335 -0.00337 2.06246 A20 2.06473 -0.00009 0.00000 -0.00146 -0.00150 2.06323 A21 2.10324 0.00019 0.00000 0.00023 0.00018 2.10342 A22 1.76582 0.00019 0.00000 0.00921 0.00920 1.77502 A23 1.74481 0.00007 0.00000 0.01233 0.01232 1.75713 A24 1.56473 0.00029 0.00000 0.01203 0.01204 1.57677 A25 2.14291 -0.00025 0.00000 -0.00078 -0.00083 2.14209 A26 2.08037 0.00022 0.00000 -0.00357 -0.00369 2.07668 A27 2.07644 0.00014 0.00000 -0.00105 -0.00112 2.07532 A28 1.99275 -0.00035 0.00000 -0.00686 -0.00690 1.98586 A29 1.77153 0.00019 0.00000 0.00626 0.00623 1.77776 A30 1.68240 -0.00019 0.00000 -0.00006 -0.00004 1.68236 A31 1.75122 0.00005 0.00000 0.00340 0.00340 1.75462 A32 2.07650 -0.00018 0.00000 -0.00087 -0.00089 2.07561 A33 2.07820 0.00020 0.00000 -0.00110 -0.00112 2.07709 A34 1.98982 -0.00006 0.00000 -0.00345 -0.00347 1.98636 D1 0.30034 0.00006 0.00000 0.01678 0.01676 0.31709 D2 2.87869 0.00010 0.00000 -0.00665 -0.00664 2.87205 D3 -1.60123 -0.00009 0.00000 0.01148 0.01148 -1.58975 D4 -1.18600 0.00020 0.00000 0.01602 0.01604 -1.16997 D5 3.10844 -0.00022 0.00000 -0.00381 -0.00384 3.10460 D6 -0.59639 -0.00019 0.00000 -0.02725 -0.02724 -0.62362 D7 1.20688 -0.00037 0.00000 -0.00912 -0.00912 1.19776 D8 1.62211 -0.00008 0.00000 -0.00457 -0.00456 1.61755 D9 -2.86600 -0.00017 0.00000 -0.00572 -0.00571 -2.87171 D10 -0.29927 -0.00023 0.00000 -0.01465 -0.01464 -0.31391 D11 1.60340 -0.00012 0.00000 -0.01076 -0.01076 1.59264 D12 0.60940 0.00004 0.00000 0.01465 0.01465 0.62405 D13 -3.10706 -0.00003 0.00000 0.00572 0.00572 -3.10134 D14 -1.20439 0.00008 0.00000 0.00961 0.00960 -1.19479 D15 2.23407 -0.00027 0.00000 0.01041 0.01041 2.24448 D16 -1.44163 -0.00020 0.00000 -0.01280 -0.01278 -1.45442 D17 0.30827 -0.00020 0.00000 -0.00844 -0.00852 0.29975 D18 -0.96737 0.00035 0.00000 0.00522 0.00523 -0.96213 D19 -3.10809 0.00002 0.00000 0.00168 0.00161 -3.10649 D20 -3.11690 0.00035 0.00000 0.00974 0.00979 -3.10711 D21 1.02555 0.00003 0.00000 0.00620 0.00617 1.03172 D22 0.96385 -0.00034 0.00000 -0.00575 -0.00577 0.95808 D23 -1.15409 -0.00014 0.00000 -0.00641 -0.00642 -1.16051 D24 3.10647 -0.00004 0.00000 -0.00353 -0.00354 3.10293 D25 -1.15234 -0.00027 0.00000 -0.00829 -0.00830 -1.16065 D26 3.01291 -0.00008 0.00000 -0.00895 -0.00896 3.00395 D27 0.99028 0.00002 0.00000 -0.00607 -0.00607 0.98421 D28 3.10837 -0.00016 0.00000 -0.00580 -0.00581 3.10256 D29 0.99044 0.00003 0.00000 -0.00646 -0.00646 0.98397 D30 -1.03219 0.00013 0.00000 -0.00359 -0.00358 -1.03577 D31 -1.59293 -0.00008 0.00000 0.00230 0.00230 -1.59063 D32 -1.17506 0.00010 0.00000 0.00461 0.00460 -1.17047 D33 0.29573 0.00022 0.00000 0.02185 0.02180 0.31754 D34 2.87429 0.00014 0.00000 -0.00239 -0.00237 2.87192 D35 1.21067 -0.00028 0.00000 -0.01314 -0.01314 1.19754 D36 1.62854 -0.00010 0.00000 -0.01083 -0.01084 1.61770 D37 3.09934 0.00002 0.00000 0.00641 0.00637 3.10571 D38 -0.60529 -0.00006 0.00000 -0.01783 -0.01781 -0.62310 D39 1.59131 0.00010 0.00000 0.00016 0.00014 1.59146 D40 -2.87605 -0.00007 0.00000 0.00368 0.00367 -2.87238 D41 -0.30801 -0.00015 0.00000 -0.00763 -0.00763 -0.31564 D42 -1.21250 0.00032 0.00000 0.01595 0.01594 -1.19656 D43 0.60332 0.00015 0.00000 0.01947 0.01946 0.62279 D44 -3.11182 0.00006 0.00000 0.00816 0.00817 -3.10366 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.022253 0.001800 NO RMS Displacement 0.005965 0.001200 NO Predicted change in Energy=-8.093295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.778568 -3.209523 -0.936094 2 1 0 -4.825385 -3.443671 0.112871 3 6 0 -3.526839 -3.067126 -1.521265 4 1 0 -2.666231 -3.471560 -1.017883 5 1 0 -3.449501 -3.084288 -2.592919 6 6 0 -5.904119 -2.661349 -1.537152 7 1 0 -5.969605 -2.654270 -2.609247 8 1 0 -6.856114 -2.753734 -1.044275 9 6 0 -4.312505 -0.536952 -1.902030 10 1 0 -4.263397 -0.303630 -2.951074 11 6 0 -3.187522 -1.084841 -1.298686 12 1 0 -2.234453 -0.989499 -1.788761 13 1 0 -3.124504 -1.091136 -0.226527 14 6 0 -5.564820 -0.678127 -1.318786 15 1 0 -5.644035 -0.660465 -0.247776 16 1 0 -6.424508 -0.274639 -1.824652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075799 0.000000 3 C 1.389074 2.120945 0.000000 4 H 2.130099 2.437484 1.075922 0.000000 5 H 2.127716 3.056716 1.074578 1.801175 0.000000 6 C 1.388752 2.120913 2.411714 3.377870 2.705304 7 H 2.127514 3.056520 2.705782 3.756685 2.556581 8 H 2.129705 2.436977 3.377840 4.251011 3.756670 9 C 2.879736 3.573777 2.676571 3.479060 2.776874 10 H 3.573480 4.423059 3.197465 4.040291 2.919377 11 C 2.679024 3.199869 2.023396 2.459069 2.396135 12 H 3.482538 4.043772 2.461372 2.634637 2.551697 13 H 2.779744 2.922773 2.396405 2.550035 3.110963 14 C 2.678173 3.200725 3.146693 4.036785 3.447840 15 H 2.778580 2.923437 3.449103 4.166850 4.023754 16 H 3.480258 4.044002 4.035655 4.999583 4.163536 6 7 8 9 10 6 C 0.000000 7 H 1.074116 0.000000 8 H 1.075991 1.801368 0.000000 9 C 2.679447 2.780138 3.481352 0.000000 10 H 3.201560 2.924637 4.044883 1.075800 0.000000 11 C 3.149943 3.452631 4.038378 1.389170 2.120893 12 H 4.040401 4.170854 5.002653 2.129772 2.436802 13 H 3.451024 4.026828 4.166276 2.127388 3.056207 14 C 2.023853 2.394636 2.459867 1.388667 2.120923 15 H 2.394509 3.107700 2.546629 2.127154 3.056357 16 H 2.459643 2.546600 2.634613 2.129636 2.437225 11 12 13 14 15 11 C 0.000000 12 H 1.075920 0.000000 13 H 1.074028 1.800860 0.000000 14 C 2.411921 3.377747 2.705318 0.000000 15 H 2.705358 3.756082 2.556162 1.074081 0.000000 16 H 3.378038 4.250750 3.756421 1.075995 1.801260 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 -1.412744 -0.021734 0.278564 2 1 0 -1.802748 -0.029121 1.281154 3 6 0 -0.959008 -1.220093 -0.257708 4 1 0 -1.268153 -2.145322 0.196152 5 1 0 -0.804367 -1.288702 -1.318885 6 6 0 -0.998133 1.191303 -0.255541 7 1 0 -0.846051 1.267538 -1.316099 8 1 0 -1.334764 2.105163 0.201949 9 6 0 1.412221 0.021222 -0.278758 10 1 0 1.801854 0.026206 -1.281507 11 6 0 0.997447 -1.191227 0.257640 12 1 0 1.336738 -2.105627 -0.196628 13 1 0 0.845665 -1.264892 1.318334 14 6 0 0.959848 1.220400 0.255775 15 1 0 0.805441 1.290953 1.316356 16 1 0 1.268606 2.144575 -0.200662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913138 4.0270560 2.4698207 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 231.7038817820 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: "H:\Transition structures experiment\OTCABTS(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000148 0.000948 0.005625 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619318360 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034962 0.000081737 -0.000005780 2 1 -0.000028016 -0.000036133 0.000022321 3 6 0.000571567 0.000198881 -0.000150200 4 1 0.000028195 -0.000006931 0.000085531 5 1 -0.000087751 0.000142808 0.000239172 6 6 -0.000217481 0.000125662 0.000147500 7 1 0.000102554 0.000042282 -0.000070377 8 1 -0.000005723 0.000041126 -0.000009488 9 6 0.000042051 0.000025962 0.000044213 10 1 -0.000025317 0.000067233 -0.000020113 11 6 -0.000000407 -0.000322378 -0.000307617 12 1 0.000043694 -0.000192594 -0.000097865 13 1 -0.000115095 -0.000147130 0.000168506 14 6 -0.000384374 0.000100792 -0.000136864 15 1 0.000059968 -0.000062844 0.000103031 16 1 -0.000018828 -0.000058473 -0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571567 RMS 0.000152466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230562 RMS 0.000078775 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05215 0.00709 0.01099 0.01290 0.01417 Eigenvalues --- 0.01518 0.01930 0.02179 0.02335 0.02630 Eigenvalues --- 0.02715 0.03464 0.03714 0.04690 0.05035 Eigenvalues --- 0.05627 0.06044 0.06187 0.06689 0.07003 Eigenvalues --- 0.07143 0.08647 0.09843 0.11485 0.13622 Eigenvalues --- 0.13868 0.14009 0.16300 0.31875 0.32157 Eigenvalues --- 0.36154 0.37003 0.38776 0.39001 0.39791 Eigenvalues --- 0.39838 0.40287 0.40376 0.40457 0.43759 Eigenvalues --- 0.48914 0.54082 Eigenvectors required to have negative eigenvalues: R12 R6 A25 D15 D37 1 -0.51521 0.41178 -0.16271 -0.16002 -0.15416 A11 A30 A17 D34 D43 1 -0.15117 0.14990 0.14359 0.14189 0.13635 RFO step: Lambda0=1.483662229D-07 Lambda=-8.60175980D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216619 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00003 0.00000 0.00013 0.00013 2.03309 R2 2.62497 0.00020 0.00000 0.00042 0.00042 2.62539 R3 2.62436 0.00022 0.00000 0.00079 0.00079 2.62515 R4 2.03320 0.00007 0.00000 0.00015 0.00015 2.03335 R5 2.03066 -0.00012 0.00000 -0.00049 -0.00049 2.03016 R6 3.82366 -0.00018 0.00000 -0.00653 -0.00653 3.81714 R7 4.52855 -0.00012 0.00000 -0.00901 -0.00901 4.51954 R8 4.52804 -0.00013 0.00000 -0.00687 -0.00687 4.52117 R9 4.82201 -0.00014 0.00000 -0.01119 -0.01119 4.81081 R10 2.02979 0.00006 0.00000 0.00018 0.00018 2.02997 R11 2.03333 0.00000 0.00000 -0.00004 -0.00004 2.03329 R12 3.82453 -0.00012 0.00000 -0.00575 -0.00575 3.81878 R13 2.03297 0.00003 0.00000 0.00009 0.00009 2.03306 R14 2.62515 0.00023 0.00000 0.00030 0.00030 2.62545 R15 2.62420 0.00021 0.00000 0.00100 0.00100 2.62520 R16 2.03319 0.00012 0.00000 0.00047 0.00047 2.03366 R17 2.02962 0.00020 0.00000 0.00037 0.00037 2.02999 R18 2.02972 0.00010 0.00000 0.00030 0.00030 2.03002 R19 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03331 A1 2.06268 0.00001 0.00000 0.00022 0.00022 2.06290 A2 2.06309 -0.00007 0.00000 -0.00048 -0.00048 2.06261 A3 2.10314 0.00007 0.00000 -0.00019 -0.00019 2.10294 A4 2.07735 0.00004 0.00000 -0.00047 -0.00047 2.07687 A5 2.07526 -0.00013 0.00000 -0.00132 -0.00132 2.07394 A6 1.77747 -0.00010 0.00000 0.00075 0.00075 1.77822 A7 1.57901 -0.00011 0.00000 0.00134 0.00134 1.58036 A8 1.98561 0.00009 0.00000 0.00107 0.00107 1.98668 A9 1.75448 0.00005 0.00000 0.00101 0.00101 1.75549 A10 1.49360 0.00001 0.00000 -0.00079 -0.00079 1.49281 A11 2.14111 0.00013 0.00000 0.00062 0.00062 2.14173 A12 1.27330 -0.00005 0.00000 0.00062 0.00062 1.27392 A13 2.07602 -0.00005 0.00000 -0.00149 -0.00150 2.07453 A14 2.07708 0.00003 0.00000 0.00004 0.00004 2.07713 A15 1.77647 0.00006 0.00000 0.00093 0.00093 1.77740 A16 1.98650 0.00004 0.00000 -0.00009 -0.00009 1.98641 A17 1.68248 -0.00003 0.00000 0.00168 0.00168 1.68416 A18 1.75488 -0.00007 0.00000 0.00014 0.00014 1.75502 A19 2.06246 0.00000 0.00000 0.00028 0.00028 2.06273 A20 2.06323 -0.00005 0.00000 -0.00031 -0.00031 2.06292 A21 2.10342 0.00005 0.00000 -0.00053 -0.00054 2.10289 A22 1.77502 0.00010 0.00000 0.00311 0.00311 1.77813 A23 1.75713 -0.00010 0.00000 -0.00205 -0.00205 1.75508 A24 1.57677 0.00008 0.00000 0.00335 0.00335 1.58012 A25 2.14209 -0.00005 0.00000 -0.00144 -0.00144 2.14065 A26 2.07668 0.00005 0.00000 0.00047 0.00047 2.07715 A27 2.07532 -0.00006 0.00000 -0.00052 -0.00052 2.07480 A28 1.98586 0.00002 0.00000 0.00044 0.00044 1.98629 A29 1.77776 -0.00009 0.00000 -0.00009 -0.00009 1.77768 A30 1.68236 -0.00004 0.00000 0.00133 0.00133 1.68370 A31 1.75462 0.00004 0.00000 -0.00007 -0.00007 1.75455 A32 2.07561 -0.00002 0.00000 -0.00093 -0.00093 2.07467 A33 2.07709 0.00005 0.00000 0.00028 0.00028 2.07737 A34 1.98636 0.00002 0.00000 0.00001 0.00001 1.98636 D1 0.31709 -0.00005 0.00000 -0.00030 -0.00030 0.31679 D2 2.87205 -0.00002 0.00000 -0.00129 -0.00129 2.87076 D3 -1.58975 -0.00006 0.00000 -0.00183 -0.00183 -1.59158 D4 -1.16997 0.00000 0.00000 -0.00017 -0.00017 -1.17013 D5 3.10460 -0.00004 0.00000 -0.00183 -0.00183 3.10277 D6 -0.62362 -0.00001 0.00000 -0.00281 -0.00281 -0.62644 D7 1.19776 -0.00005 0.00000 -0.00335 -0.00336 1.19440 D8 1.61755 0.00001 0.00000 -0.00169 -0.00169 1.61585 D9 -2.87171 -0.00003 0.00000 0.00064 0.00064 -2.87107 D10 -0.31391 0.00001 0.00000 -0.00222 -0.00222 -0.31613 D11 1.59264 -0.00002 0.00000 -0.00141 -0.00141 1.59123 D12 0.62405 -0.00006 0.00000 0.00203 0.00203 0.62608 D13 -3.10134 -0.00002 0.00000 -0.00083 -0.00083 -3.10217 D14 -1.19479 -0.00005 0.00000 -0.00002 -0.00002 -1.19481 D15 2.24448 -0.00004 0.00000 0.00100 0.00100 2.24548 D16 -1.45442 -0.00002 0.00000 -0.00038 -0.00038 -1.45480 D17 0.29975 0.00013 0.00000 -0.00028 -0.00028 0.29947 D18 -0.96213 0.00007 0.00000 0.00334 0.00334 -0.95880 D19 -3.10649 0.00002 0.00000 0.00247 0.00247 -3.10401 D20 -3.10711 0.00005 0.00000 0.00321 0.00321 -3.10390 D21 1.03172 -0.00001 0.00000 0.00234 0.00234 1.03406 D22 0.95808 -0.00005 0.00000 0.00224 0.00224 0.96032 D23 -1.16051 0.00000 0.00000 0.00283 0.00283 -1.15767 D24 3.10293 -0.00002 0.00000 0.00249 0.00249 3.10543 D25 -1.16065 0.00000 0.00000 0.00305 0.00305 -1.15759 D26 3.00395 0.00005 0.00000 0.00364 0.00364 3.00759 D27 0.98421 0.00003 0.00000 0.00330 0.00330 0.98751 D28 3.10256 -0.00002 0.00000 0.00268 0.00268 3.10524 D29 0.98397 0.00004 0.00000 0.00327 0.00326 0.98724 D30 -1.03577 0.00002 0.00000 0.00292 0.00292 -1.03285 D31 -1.59063 0.00002 0.00000 -0.00156 -0.00156 -1.59219 D32 -1.17047 -0.00001 0.00000 -0.00056 -0.00056 -1.17103 D33 0.31754 -0.00001 0.00000 -0.00180 -0.00180 0.31574 D34 2.87192 0.00002 0.00000 -0.00094 -0.00094 2.87097 D35 1.19754 0.00001 0.00000 -0.00340 -0.00340 1.19413 D36 1.61770 -0.00002 0.00000 -0.00241 -0.00241 1.61530 D37 3.10571 -0.00002 0.00000 -0.00365 -0.00364 3.10206 D38 -0.62310 0.00002 0.00000 -0.00279 -0.00279 -0.62589 D39 1.59146 0.00008 0.00000 0.00010 0.00010 1.59156 D40 -2.87238 -0.00003 0.00000 0.00130 0.00130 -2.87108 D41 -0.31564 0.00007 0.00000 0.00013 0.00013 -0.31551 D42 -1.19656 0.00008 0.00000 0.00183 0.00183 -1.19473 D43 0.62279 -0.00003 0.00000 0.00303 0.00303 0.62582 D44 -3.10366 0.00007 0.00000 0.00186 0.00186 -3.10180 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.007262 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-4.226821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.778372 -3.208865 -0.936030 2 1 0 -4.826810 -3.443061 0.112919 3 6 0 -3.525676 -3.065983 -1.519539 4 1 0 -2.665827 -3.470063 -1.014407 5 1 0 -3.448106 -3.084476 -2.590892 6 6 0 -5.903207 -2.659281 -1.538101 7 1 0 -5.966610 -2.653141 -2.610425 8 1 0 -6.856059 -2.752629 -1.047110 9 6 0 -4.313378 -0.536347 -1.901985 10 1 0 -4.265569 -0.301555 -2.950811 11 6 0 -3.188189 -1.086491 -1.300717 12 1 0 -2.235452 -0.993342 -1.792400 13 1 0 -3.123932 -1.093273 -0.228439 14 6 0 -5.565623 -0.679092 -1.317719 15 1 0 -5.643169 -0.661594 -0.246425 16 1 0 -6.426127 -0.275617 -1.822176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389296 2.121334 0.000000 4 H 2.130073 2.437507 1.076001 0.000000 5 H 2.126886 3.056141 1.074317 1.801650 0.000000 6 C 1.389167 2.121039 2.412137 3.378202 2.704936 7 H 2.127048 3.056095 2.705296 3.756301 2.555248 8 H 2.130088 2.437256 3.378289 4.251332 3.755999 9 C 2.879521 3.573855 2.676901 3.479786 2.777814 10 H 3.574180 4.423856 3.199695 4.043301 2.922745 11 C 2.676966 3.199510 2.019942 2.456878 2.392499 12 H 3.479707 4.043081 2.456618 2.631472 2.545773 13 H 2.777335 2.921956 2.391636 2.544943 3.106631 14 C 2.676790 3.198764 3.146325 4.036128 3.448291 15 H 2.777053 2.920982 3.447562 4.164356 4.023081 16 H 3.479123 4.041671 4.036130 4.999683 4.165239 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.075971 1.801381 0.000000 9 C 2.677092 2.777747 3.479648 0.000000 10 H 3.199450 2.922218 4.042584 1.075849 0.000000 11 C 3.146640 3.448093 4.036534 1.389328 2.121247 12 H 4.036391 4.164810 5.000057 2.130406 2.437594 13 H 3.448473 4.023414 4.165628 2.127370 3.056380 14 C 2.020812 2.393480 2.457236 1.389194 2.121241 15 H 2.393074 3.107953 2.546493 2.127184 3.056324 16 H 2.456827 2.546589 2.630809 2.130272 2.437724 11 12 13 14 15 11 C 0.000000 12 H 1.076168 0.000000 13 H 1.074222 1.801487 0.000000 14 C 2.412147 3.378478 2.705537 0.000000 15 H 2.705364 3.756679 2.556017 1.074240 0.000000 16 H 3.378413 4.251796 3.756733 1.075981 1.801386 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 -1.412639 -0.002081 0.277705 2 1 0 -1.803738 -0.002241 1.279968 3 6 0 -0.974904 -1.207643 -0.256293 4 1 0 -1.297299 -2.127583 0.199283 5 1 0 -0.821786 -1.279064 -1.317241 6 6 0 -0.979111 1.204490 -0.257107 7 1 0 -0.825756 1.276181 -1.317898 8 1 0 -1.304081 2.123744 0.197956 9 6 0 1.412815 0.002373 -0.277661 10 1 0 1.804369 0.003254 -1.279726 11 6 0 0.978919 -1.204636 0.256282 12 1 0 1.303778 -2.123805 -0.199496 13 1 0 0.825091 -1.277277 1.316948 14 6 0 0.975178 1.207508 0.257115 15 1 0 0.821104 1.278737 1.317859 16 1 0 1.296773 2.127986 -0.197894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912454 4.0332665 2.4716576 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 231.7600778576 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: "H:\Transition structures experiment\OTCABTS(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000079 0.000317 0.006935 Ang= 0.80 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) = -231.619322087 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066190 0.000138896 0.000141564 2 1 0.000014544 -0.000022909 -0.000005972 3 6 0.000041844 -0.000036834 -0.000125776 4 1 0.000014529 0.000015720 -0.000023241 5 1 0.000067015 0.000041106 0.000040332 6 6 -0.000026477 -0.000141723 0.000045435 7 1 0.000009066 0.000112849 -0.000029201 8 1 -0.000013848 0.000002427 0.000016958 9 6 -0.000069664 -0.000104391 -0.000049750 10 1 -0.000008429 0.000008591 0.000001044 11 6 0.000187172 -0.000126257 -0.000022825 12 1 -0.000117614 0.000023784 0.000052955 13 1 -0.000010887 0.000027909 0.000024760 14 6 -0.000028597 0.000096181 -0.000052758 15 1 -0.000009812 -0.000076173 0.000003471 16 1 0.000017347 0.000040823 -0.000016995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187172 RMS 0.000067519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127600 RMS 0.000030629 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05209 0.00678 0.01076 0.01311 0.01418 Eigenvalues --- 0.01606 0.01945 0.02199 0.02321 0.02638 Eigenvalues --- 0.02708 0.03487 0.03735 0.04695 0.05042 Eigenvalues --- 0.05627 0.06043 0.06186 0.06679 0.07003 Eigenvalues --- 0.07174 0.08628 0.09827 0.11466 0.13608 Eigenvalues --- 0.13832 0.13999 0.16292 0.31846 0.32183 Eigenvalues --- 0.36162 0.37040 0.38776 0.39001 0.39790 Eigenvalues --- 0.39837 0.40287 0.40376 0.40457 0.43761 Eigenvalues --- 0.48912 0.53992 Eigenvectors required to have negative eigenvalues: R12 R6 D15 A25 A11 1 -0.50017 0.43127 -0.16413 -0.15905 -0.15355 A30 D37 D34 R8 A17 1 0.14601 -0.14523 0.14471 0.14096 0.13883 RFO step: Lambda0=2.088452625D-07 Lambda=-8.63206650D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036906 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03308 R2 2.62539 0.00013 0.00000 -0.00013 -0.00013 2.62526 R3 2.62515 0.00003 0.00000 0.00029 0.00029 2.62543 R4 2.03335 -0.00001 0.00000 0.00000 0.00000 2.03335 R5 2.03016 -0.00002 0.00000 -0.00010 -0.00010 2.03006 R6 3.81714 -0.00004 0.00000 0.00124 0.00124 3.81838 R7 4.51954 0.00001 0.00000 0.00129 0.00129 4.52083 R8 4.52117 -0.00003 0.00000 -0.00068 -0.00067 4.52049 R9 4.81081 -0.00003 0.00000 -0.00077 -0.00077 4.81004 R10 2.02997 0.00003 0.00000 0.00003 0.00003 2.02999 R11 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R12 3.81878 -0.00003 0.00000 -0.00096 -0.00096 3.81782 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R14 2.62545 0.00008 0.00000 -0.00023 -0.00023 2.62522 R15 2.62520 -0.00001 0.00000 0.00019 0.00019 2.62539 R16 2.03366 -0.00010 0.00000 -0.00035 -0.00035 2.03331 R17 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R18 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R19 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 A1 2.06290 0.00000 0.00000 -0.00004 -0.00004 2.06286 A2 2.06261 0.00002 0.00000 0.00006 0.00006 2.06266 A3 2.10294 -0.00001 0.00000 0.00034 0.00034 2.10328 A4 2.07687 0.00001 0.00000 0.00025 0.00025 2.07712 A5 2.07394 0.00004 0.00000 0.00104 0.00104 2.07497 A6 1.77822 -0.00002 0.00000 -0.00060 -0.00060 1.77762 A7 1.58036 -0.00003 0.00000 -0.00053 -0.00053 1.57982 A8 1.98668 -0.00004 0.00000 -0.00027 -0.00027 1.98640 A9 1.75549 -0.00002 0.00000 -0.00022 -0.00022 1.75527 A10 1.49281 0.00000 0.00000 -0.00008 -0.00008 1.49273 A11 2.14173 0.00001 0.00000 -0.00119 -0.00119 2.14055 A12 1.27392 -0.00001 0.00000 0.00111 0.00111 1.27503 A13 2.07453 0.00002 0.00000 0.00035 0.00035 2.07488 A14 2.07713 0.00001 0.00000 -0.00014 -0.00014 2.07698 A15 1.77740 0.00000 0.00000 -0.00009 -0.00009 1.77731 A16 1.98641 0.00001 0.00000 -0.00004 -0.00004 1.98637 A17 1.68416 -0.00007 0.00000 -0.00058 -0.00058 1.68358 A18 1.75502 0.00000 0.00000 0.00037 0.00037 1.75539 A19 2.06273 0.00000 0.00000 0.00009 0.00009 2.06282 A20 2.06292 -0.00002 0.00000 -0.00019 -0.00019 2.06273 A21 2.10289 0.00003 0.00000 0.00030 0.00030 2.10318 A22 1.77813 -0.00002 0.00000 -0.00031 -0.00031 1.77782 A23 1.75508 0.00003 0.00000 0.00037 0.00037 1.75545 A24 1.58012 0.00000 0.00000 -0.00006 -0.00006 1.58005 A25 2.14065 0.00003 0.00000 0.00017 0.00017 2.14082 A26 2.07715 -0.00001 0.00000 -0.00016 -0.00016 2.07698 A27 2.07480 -0.00003 0.00000 -0.00013 -0.00013 2.07467 A28 1.98629 0.00002 0.00000 0.00022 0.00022 1.98652 A29 1.77768 0.00000 0.00000 0.00001 0.00001 1.77769 A30 1.68370 -0.00006 0.00000 -0.00024 -0.00024 1.68346 A31 1.75455 0.00004 0.00000 0.00083 0.00083 1.75538 A32 2.07467 0.00001 0.00000 0.00007 0.00007 2.07474 A33 2.07737 -0.00001 0.00000 -0.00046 -0.00046 2.07691 A34 1.98636 0.00001 0.00000 0.00006 0.00006 1.98643 D1 0.31679 -0.00003 0.00000 -0.00131 -0.00131 0.31548 D2 2.87076 -0.00002 0.00000 0.00046 0.00046 2.87122 D3 -1.59158 0.00000 0.00000 -0.00076 -0.00076 -1.59234 D4 -1.17013 -0.00001 0.00000 -0.00091 -0.00091 -1.17104 D5 3.10277 0.00000 0.00000 -0.00020 -0.00020 3.10257 D6 -0.62644 0.00001 0.00000 0.00157 0.00157 -0.62487 D7 1.19440 0.00002 0.00000 0.00035 0.00035 1.19476 D8 1.61585 0.00002 0.00000 0.00020 0.00020 1.61605 D9 -2.87107 -0.00006 0.00000 -0.00010 -0.00010 -2.87117 D10 -0.31613 0.00001 0.00000 0.00020 0.00020 -0.31593 D11 1.59123 0.00002 0.00000 0.00053 0.00053 1.59176 D12 0.62608 -0.00008 0.00000 -0.00119 -0.00119 0.62488 D13 -3.10217 -0.00001 0.00000 -0.00089 -0.00089 -3.10307 D14 -1.19481 0.00000 0.00000 -0.00057 -0.00057 -1.19538 D15 2.24548 -0.00003 0.00000 -0.00140 -0.00140 2.24408 D16 -1.45480 -0.00001 0.00000 0.00042 0.00042 -1.45438 D17 0.29947 -0.00003 0.00000 -0.00056 -0.00056 0.29891 D18 -0.95880 -0.00001 0.00000 0.00006 0.00006 -0.95874 D19 -3.10401 0.00000 0.00000 0.00021 0.00021 -3.10380 D20 -3.10390 -0.00001 0.00000 0.00008 0.00008 -3.10382 D21 1.03406 -0.00001 0.00000 0.00023 0.00023 1.03430 D22 0.96032 -0.00002 0.00000 -0.00024 -0.00024 0.96009 D23 -1.15767 -0.00001 0.00000 -0.00024 -0.00024 -1.15791 D24 3.10543 -0.00002 0.00000 -0.00042 -0.00042 3.10500 D25 -1.15759 -0.00002 0.00000 -0.00040 -0.00040 -1.15800 D26 3.00759 -0.00001 0.00000 -0.00040 -0.00040 3.00719 D27 0.98751 -0.00002 0.00000 -0.00059 -0.00059 0.98692 D28 3.10524 -0.00001 0.00000 -0.00029 -0.00029 3.10495 D29 0.98724 0.00000 0.00000 -0.00029 -0.00029 0.98695 D30 -1.03285 -0.00001 0.00000 -0.00047 -0.00047 -1.03332 D31 -1.59219 -0.00001 0.00000 -0.00042 -0.00042 -1.59261 D32 -1.17103 0.00000 0.00000 -0.00019 -0.00019 -1.17122 D33 0.31574 0.00002 0.00000 -0.00024 -0.00024 0.31550 D34 2.87097 -0.00002 0.00000 -0.00029 -0.00029 2.87068 D35 1.19413 0.00002 0.00000 0.00016 0.00016 1.19430 D36 1.61530 0.00003 0.00000 0.00039 0.00039 1.61569 D37 3.10206 0.00005 0.00000 0.00034 0.00034 3.10240 D38 -0.62589 0.00001 0.00000 0.00029 0.00029 -0.62560 D39 1.59156 0.00004 0.00000 0.00035 0.00035 1.59191 D40 -2.87108 -0.00003 0.00000 0.00010 0.00010 -2.87098 D41 -0.31551 0.00000 0.00000 -0.00048 -0.00048 -0.31599 D42 -1.19473 0.00001 0.00000 -0.00028 -0.00028 -1.19501 D43 0.62582 -0.00006 0.00000 -0.00054 -0.00054 0.62529 D44 -3.10180 -0.00004 0.00000 -0.00111 -0.00111 -3.10292 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.271513D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R8 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R9 R(5,12) 2.5458 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0762 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1953 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1788 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4899 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.996 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8278 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8843 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.5477 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8281 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5823 -DE/DX = 0.0 ! ! A10 A(4,3,13) 85.5318 -DE/DX = 0.0 ! ! A11 A(5,3,13) 122.7122 -DE/DX = 0.0 ! ! A12 A(3,5,12) 72.9902 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8615 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0106 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.8375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A17 A(7,6,14) 96.4954 -DE/DX = -0.0001 ! ! A18 A(8,6,14) 100.5554 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.186 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1965 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4865 -DE/DX = 0.0 ! ! A22 A(3,11,9) 101.8795 -DE/DX = 0.0 ! ! A23 A(3,11,12) 100.5588 -DE/DX = 0.0 ! ! A24 A(5,11,9) 90.5341 -DE/DX = 0.0 ! ! A25 A(5,11,13) 122.6502 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0117 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8774 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8063 -DE/DX = 0.0 ! ! A29 A(6,14,9) 101.8533 -DE/DX = 0.0 ! ! A30 A(6,14,15) 96.4687 -DE/DX = -0.0001 ! ! A31 A(6,14,16) 100.5281 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8699 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0247 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8103 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1508 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4827 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.1908 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0436 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7759 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8922 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4343 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.5815 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.5 -DE/DX = -0.0001 ! ! D10 D(2,1,6,8) -18.1131 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 91.1708 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 35.8716 -DE/DX = -0.0001 ! ! D13 D(3,1,6,8) -177.7415 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -68.4576 -DE/DX = 0.0 ! ! D15 D(1,3,5,12) 128.6566 -DE/DX = 0.0 ! ! D16 D(4,3,5,12) -83.3538 -DE/DX = 0.0 ! ! D17 D(13,3,5,12) 17.1582 -DE/DX = 0.0 ! ! D18 D(1,3,11,9) -54.935 -DE/DX = 0.0 ! ! D19 D(1,3,11,12) -177.847 -DE/DX = 0.0 ! ! D20 D(4,3,11,9) -177.8405 -DE/DX = 0.0 ! ! D21 D(4,3,11,12) 59.2476 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 55.0225 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.3299 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.9278 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.3253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.3223 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.58 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.917 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5646 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.1777 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2258 -DE/DX = 0.0 ! ! D32 D(10,9,11,5) -67.095 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) 18.0905 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 164.4947 -DE/DX = 0.0 ! ! D35 D(14,9,11,3) 68.4189 -DE/DX = 0.0 ! ! D36 D(14,9,11,5) 92.5496 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) 177.7351 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) -35.8606 -DE/DX = 0.0 ! ! D39 D(10,9,14,6) 91.1894 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) -164.5005 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) -18.0776 -DE/DX = 0.0 ! ! D42 D(11,9,14,6) -68.4531 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 35.8569 -DE/DX = -0.0001 ! ! D44 D(11,9,14,16) -177.7202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.778372 -3.208865 -0.936030 2 1 0 -4.826810 -3.443061 0.112919 3 6 0 -3.525676 -3.065983 -1.519539 4 1 0 -2.665827 -3.470063 -1.014407 5 1 0 -3.448106 -3.084476 -2.590892 6 6 0 -5.903207 -2.659281 -1.538101 7 1 0 -5.966610 -2.653141 -2.610425 8 1 0 -6.856059 -2.752629 -1.047110 9 6 0 -4.313378 -0.536347 -1.901985 10 1 0 -4.265569 -0.301555 -2.950811 11 6 0 -3.188189 -1.086491 -1.300717 12 1 0 -2.235452 -0.993342 -1.792400 13 1 0 -3.123932 -1.093273 -0.228439 14 6 0 -5.565623 -0.679092 -1.317719 15 1 0 -5.643169 -0.661594 -0.246425 16 1 0 -6.426127 -0.275617 -1.822176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389296 2.121334 0.000000 4 H 2.130073 2.437507 1.076001 0.000000 5 H 2.126886 3.056141 1.074317 1.801650 0.000000 6 C 1.389167 2.121039 2.412137 3.378202 2.704936 7 H 2.127048 3.056095 2.705296 3.756301 2.555248 8 H 2.130088 2.437256 3.378289 4.251332 3.755999 9 C 2.879521 3.573855 2.676901 3.479786 2.777814 10 H 3.574180 4.423856 3.199695 4.043301 2.922745 11 C 2.676966 3.199510 2.019942 2.456878 2.392499 12 H 3.479707 4.043081 2.456618 2.631472 2.545773 13 H 2.777335 2.921956 2.391636 2.544943 3.106631 14 C 2.676790 3.198764 3.146325 4.036128 3.448291 15 H 2.777053 2.920982 3.447562 4.164356 4.023081 16 H 3.479123 4.041671 4.036130 4.999683 4.165239 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.075971 1.801381 0.000000 9 C 2.677092 2.777747 3.479648 0.000000 10 H 3.199450 2.922218 4.042584 1.075849 0.000000 11 C 3.146640 3.448093 4.036534 1.389328 2.121247 12 H 4.036391 4.164810 5.000057 2.130406 2.437594 13 H 3.448473 4.023414 4.165628 2.127370 3.056380 14 C 2.020812 2.393480 2.457236 1.389194 2.121241 15 H 2.393074 3.107953 2.546493 2.127184 3.056324 16 H 2.456827 2.546589 2.630809 2.130272 2.437724 11 12 13 14 15 11 C 0.000000 12 H 1.076168 0.000000 13 H 1.074222 1.801487 0.000000 14 C 2.412147 3.378478 2.705537 0.000000 15 H 2.705364 3.756679 2.556017 1.074240 0.000000 16 H 3.378413 4.251796 3.756733 1.075981 1.801386 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 -1.412639 -0.002081 0.277705 2 1 0 -1.803738 -0.002241 1.279968 3 6 0 -0.974904 -1.207643 -0.256293 4 1 0 -1.297299 -2.127583 0.199283 5 1 0 -0.821786 -1.279064 -1.317241 6 6 0 -0.979111 1.204490 -0.257107 7 1 0 -0.825756 1.276181 -1.317898 8 1 0 -1.304081 2.123744 0.197956 9 6 0 1.412815 0.002373 -0.277661 10 1 0 1.804369 0.003254 -1.279726 11 6 0 0.978919 -1.204636 0.256282 12 1 0 1.303778 -2.123805 -0.199496 13 1 0 0.825091 -1.277277 1.316948 14 6 0 0.975178 1.207508 0.257115 15 1 0 0.821104 1.278737 1.317859 16 1 0 1.296773 2.127986 -0.197894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912454 4.0332665 2.4716576 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03229 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50791 -0.50762 -0.50297 Alpha occ. eigenvalues -- -0.47897 -0.33718 -0.28106 Alpha virt. eigenvalues -- 0.14410 0.20682 0.28002 0.28796 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33096 0.34107 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41870 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57350 0.88000 0.88847 0.89360 Alpha virt. eigenvalues -- 0.93602 0.97949 0.98259 1.06970 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09172 1.12112 1.14699 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28948 1.29566 1.31544 1.33171 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40625 1.41955 1.43375 Alpha virt. eigenvalues -- 1.45968 1.48847 1.61253 1.62721 1.67690 Alpha virt. eigenvalues -- 1.77705 1.95849 2.00054 2.28249 2.30800 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303759 0.407682 0.438193 -0.044481 -0.049803 0.438621 2 H 0.407682 0.468847 -0.042388 -0.002381 0.002279 -0.042419 3 C 0.438193 -0.042388 5.373415 0.387650 0.397060 -0.112935 4 H -0.044481 -0.002381 0.387650 0.471792 -0.024057 0.003390 5 H -0.049803 0.002279 0.397060 -0.024057 0.474513 0.000549 6 C 0.438621 -0.042419 -0.112935 0.003390 0.000549 5.373103 7 H -0.049766 0.002278 0.000546 -0.000042 0.001861 0.397069 8 H -0.044481 -0.002383 0.003389 -0.000062 -0.000042 0.387636 9 C -0.052600 0.000009 -0.055824 0.001083 -0.006370 -0.055747 10 H 0.000009 0.000004 0.000217 -0.000016 0.000397 0.000215 11 C -0.055800 0.000218 0.093622 -0.010593 -0.021005 -0.018468 12 H 0.001084 -0.000016 -0.010593 -0.000291 -0.000565 0.000187 13 H -0.006381 0.000398 -0.021053 -0.000565 0.000960 0.000461 14 C -0.055791 0.000215 -0.018484 0.000188 0.000461 0.093160 15 H -0.006386 0.000398 0.000460 -0.000011 -0.000005 -0.020950 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010557 7 8 9 10 11 12 1 C -0.049766 -0.044481 -0.052600 0.000009 -0.055800 0.001084 2 H 0.002278 -0.002383 0.000009 0.000004 0.000218 -0.000016 3 C 0.000546 0.003389 -0.055824 0.000217 0.093622 -0.010593 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010593 -0.000291 5 H 0.001861 -0.000042 -0.006370 0.000397 -0.021005 -0.000565 6 C 0.397069 0.387636 -0.055747 0.000215 -0.018468 0.000187 7 H 0.474440 -0.024093 -0.006372 0.000397 0.000459 -0.000011 8 H -0.024093 0.471774 0.001081 -0.000016 0.000187 0.000000 9 C -0.006372 0.001081 5.303612 0.407689 0.438256 -0.044451 10 H 0.000397 -0.000016 0.407689 0.468737 -0.042387 -0.002379 11 C 0.000459 0.000187 0.438256 -0.042387 5.373175 0.387625 12 H -0.000011 0.000000 -0.044451 -0.002379 0.387625 0.471825 13 H -0.000005 -0.000011 -0.049714 0.002275 0.397053 -0.024081 14 C -0.020924 -0.010547 0.438647 -0.042371 -0.112924 0.003387 15 H 0.000954 -0.000559 -0.049752 0.002275 0.000550 -0.000042 16 H -0.000560 -0.000293 -0.044456 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006381 -0.055791 -0.006386 0.001082 2 H 0.000398 0.000215 0.000398 -0.000016 3 C -0.021053 -0.018484 0.000460 0.000187 4 H -0.000565 0.000188 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093160 -0.020950 -0.010557 7 H -0.000005 -0.020924 0.000954 -0.000560 8 H -0.000011 -0.010547 -0.000559 -0.000293 9 C -0.049714 0.438647 -0.049752 -0.044456 10 H 0.002275 -0.042371 0.002275 -0.002379 11 C 0.397053 -0.112924 0.000550 0.003387 12 H -0.024081 0.003387 -0.000042 -0.000062 13 H 0.474439 0.000559 0.001856 -0.000042 14 C 0.000559 5.372987 0.397082 0.387624 15 H 0.001856 0.397082 0.474422 -0.024092 16 H -0.000042 0.387624 -0.024092 0.471742 Mulliken charges: 1 1 C -0.224943 2 H 0.207274 3 C -0.433464 4 H 0.218396 5 H 0.223777 6 C -0.433315 7 H 0.223767 8 H 0.218419 9 C -0.225092 10 H 0.207333 11 C -0.433355 12 H 0.218382 13 H 0.223849 14 C -0.433270 15 H 0.223798 16 H 0.218445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008709 6 C 0.008870 9 C -0.017759 11 C 0.008876 14 C 0.008973 Electronic spatial extent (au): = 569.8869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0013 Z= 0.0001 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6430 ZZ= -36.8756 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3223 ZZ= 2.0897 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= 0.0114 ZZZ= -0.0005 XYY= -0.0026 XXY= 0.0012 XXZ= -0.0056 XZZ= -0.0025 YZZ= 0.0012 YYZ= 0.0021 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7102 YYYY= -308.1827 ZZZZ= -86.4983 XXXY= -0.0988 XXXZ= -13.2165 YYYX= -0.0302 YYYZ= -0.0239 ZZZX= -2.6442 ZZZY= -0.0060 XXYY= -111.4909 XXZZ= -73.4641 YYZZ= -68.8222 XXYZ= -0.0069 YYXZ= -4.0210 ZZXY= -0.0038 N-N= 2.317600778576D+02 E-N=-1.001860833710D+03 KE= 2.312268128351D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|LH2213|21-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-4.7783718992,-3.2088654922 ,-0.9360304052|H,-4.8268101749,-3.4430613915,0.1129187971|C,-3.5256759 658,-3.0659828484,-1.5195388131|H,-2.6658272949,-3.4700630563,-1.01440 67633|H,-3.4481060918,-3.0844755131,-2.590891663|C,-5.9032069725,-2.65 92813642,-1.5381012304|H,-5.96660976,-2.6531411797,-2.6104246535|H,-6. 8560594915,-2.752629128,-1.0471098387|C,-4.3133779817,-0.5363467211,-1 .9019848381|H,-4.2655694118,-0.3015545899,-2.9508113756|C,-3.188189007 8,-1.0864914412,-1.3007165021|H,-2.2354516469,-0.99334159,-1.792399570 6|H,-3.1239324495,-1.0932727685,-0.2284394313|C,-5.5656229153,-0.67909 24267,-1.3177190832|H,-5.6431692283,-0.6615936165,-0.2464249475|H,-6.4 261267683,-0.2756171427,-1.8221755614||Version=EM64W-G09RevD.01|State= 1-A|HF=-231.6193221|RMSD=5.291e-009|RMSF=6.752e-005|Dipole=-0.000556,- 0.0002211,0.0000663|Quadrupole=2.2776114,-4.1482801,1.8706687,-1.12839 71,-0.1003914,-0.6155008|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:19:32 2016. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures experiment\OTCABTS(b).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7783718992,-3.2088654922,-0.9360304052 H,0,-4.8268101749,-3.4430613915,0.1129187971 C,0,-3.5256759658,-3.0659828484,-1.5195388131 H,0,-2.6658272949,-3.4700630563,-1.0144067633 H,0,-3.4481060918,-3.0844755131,-2.590891663 C,0,-5.9032069725,-2.6592813642,-1.5381012304 H,0,-5.96660976,-2.6531411797,-2.6104246535 H,0,-6.8560594915,-2.752629128,-1.0471098387 C,0,-4.3133779817,-0.5363467211,-1.9019848381 H,0,-4.2655694118,-0.3015545899,-2.9508113756 C,0,-3.1881890078,-1.0864914412,-1.3007165021 H,0,-2.2354516469,-0.99334159,-1.7923995706 H,0,-3.1239324495,-1.0932727685,-0.2284394313 C,0,-5.5656229153,-0.6790924267,-1.3177190832 H,0,-5.6431692283,-0.6615936165,-0.2464249475 H,0,-6.4261267683,-0.2756171427,-1.8221755614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3916 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.3925 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.5458 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0762 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1953 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1788 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4899 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.996 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8278 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8843 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.5477 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8281 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.5823 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 85.5318 calculate D2E/DX2 analytically ! ! A11 A(5,3,13) 122.7122 calculate D2E/DX2 analytically ! ! A12 A(3,5,12) 72.9902 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 118.8615 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 119.0106 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 101.8375 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 96.4954 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 100.5554 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.186 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.1965 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.4865 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 101.8795 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 100.5588 calculate D2E/DX2 analytically ! ! A24 A(5,11,9) 90.5341 calculate D2E/DX2 analytically ! ! A25 A(5,11,13) 122.6502 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 119.0117 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 118.8774 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.8063 calculate D2E/DX2 analytically ! ! A29 A(6,14,9) 101.8533 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 96.4687 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 100.5281 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 118.8699 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 119.0247 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8103 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1508 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4827 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.1908 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -67.0436 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7759 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8922 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4343 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 92.5815 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -164.5 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -18.1131 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 91.1708 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 35.8716 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) -177.7415 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -68.4576 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,12) 128.6566 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,12) -83.3538 calculate D2E/DX2 analytically ! ! D17 D(13,3,5,12) 17.1582 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,9) -54.935 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,12) -177.847 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,9) -177.8405 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,12) 59.2476 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 55.0225 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.3299 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.9278 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.3253 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.3223 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.58 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.917 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5646 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.1777 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2258 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,5) -67.095 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) 18.0905 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 164.4947 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,3) 68.4189 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,5) 92.5496 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) 177.7351 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) -35.8606 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,6) 91.1894 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) -164.5005 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) -18.0776 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,6) -68.4531 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 35.8569 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) -177.7202 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 -4.778372 -3.208865 -0.936030 2 1 0 -4.826810 -3.443061 0.112919 3 6 0 -3.525676 -3.065983 -1.519539 4 1 0 -2.665827 -3.470063 -1.014407 5 1 0 -3.448106 -3.084476 -2.590892 6 6 0 -5.903207 -2.659281 -1.538101 7 1 0 -5.966610 -2.653141 -2.610425 8 1 0 -6.856059 -2.752629 -1.047110 9 6 0 -4.313378 -0.536347 -1.901985 10 1 0 -4.265569 -0.301555 -2.950811 11 6 0 -3.188189 -1.086491 -1.300717 12 1 0 -2.235452 -0.993342 -1.792400 13 1 0 -3.123932 -1.093273 -0.228439 14 6 0 -5.565623 -0.679092 -1.317719 15 1 0 -5.643169 -0.661594 -0.246425 16 1 0 -6.426127 -0.275617 -1.822176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389296 2.121334 0.000000 4 H 2.130073 2.437507 1.076001 0.000000 5 H 2.126886 3.056141 1.074317 1.801650 0.000000 6 C 1.389167 2.121039 2.412137 3.378202 2.704936 7 H 2.127048 3.056095 2.705296 3.756301 2.555248 8 H 2.130088 2.437256 3.378289 4.251332 3.755999 9 C 2.879521 3.573855 2.676901 3.479786 2.777814 10 H 3.574180 4.423856 3.199695 4.043301 2.922745 11 C 2.676966 3.199510 2.019942 2.456878 2.392499 12 H 3.479707 4.043081 2.456618 2.631472 2.545773 13 H 2.777335 2.921956 2.391636 2.544943 3.106631 14 C 2.676790 3.198764 3.146325 4.036128 3.448291 15 H 2.777053 2.920982 3.447562 4.164356 4.023081 16 H 3.479123 4.041671 4.036130 4.999683 4.165239 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.075971 1.801381 0.000000 9 C 2.677092 2.777747 3.479648 0.000000 10 H 3.199450 2.922218 4.042584 1.075849 0.000000 11 C 3.146640 3.448093 4.036534 1.389328 2.121247 12 H 4.036391 4.164810 5.000057 2.130406 2.437594 13 H 3.448473 4.023414 4.165628 2.127370 3.056380 14 C 2.020812 2.393480 2.457236 1.389194 2.121241 15 H 2.393074 3.107953 2.546493 2.127184 3.056324 16 H 2.456827 2.546589 2.630809 2.130272 2.437724 11 12 13 14 15 11 C 0.000000 12 H 1.076168 0.000000 13 H 1.074222 1.801487 0.000000 14 C 2.412147 3.378478 2.705537 0.000000 15 H 2.705364 3.756679 2.556017 1.074240 0.000000 16 H 3.378413 4.251796 3.756733 1.075981 1.801386 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 -1.412639 -0.002081 0.277705 2 1 0 -1.803738 -0.002241 1.279968 3 6 0 -0.974904 -1.207643 -0.256293 4 1 0 -1.297299 -2.127583 0.199283 5 1 0 -0.821786 -1.279064 -1.317241 6 6 0 -0.979111 1.204490 -0.257107 7 1 0 -0.825756 1.276181 -1.317898 8 1 0 -1.304081 2.123744 0.197956 9 6 0 1.412815 0.002373 -0.277661 10 1 0 1.804369 0.003254 -1.279726 11 6 0 0.978919 -1.204636 0.256282 12 1 0 1.303778 -2.123805 -0.199496 13 1 0 0.825091 -1.277277 1.316948 14 6 0 0.975178 1.207508 0.257115 15 1 0 0.821104 1.278737 1.317859 16 1 0 1.296773 2.127986 -0.197894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912454 4.0332665 2.4716576 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 231.7600778576 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: "H:\Transition structures experiment\OTCABTS(b).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) = -231.619322087 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 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= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.91D-08 6.77D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-09 1.34D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-10 3.46D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-12 5.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-14 8.01D-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= 6.97D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03229 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50791 -0.50762 -0.50297 Alpha occ. eigenvalues -- -0.47897 -0.33718 -0.28106 Alpha virt. eigenvalues -- 0.14410 0.20682 0.28002 0.28796 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33096 0.34107 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41870 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57350 0.88000 0.88847 0.89360 Alpha virt. eigenvalues -- 0.93602 0.97949 0.98259 1.06970 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09172 1.12112 1.14699 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28948 1.29566 1.31544 1.33171 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40625 1.41955 1.43375 Alpha virt. eigenvalues -- 1.45968 1.48847 1.61253 1.62721 1.67690 Alpha virt. eigenvalues -- 1.77705 1.95849 2.00054 2.28249 2.30800 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303759 0.407682 0.438193 -0.044481 -0.049803 0.438621 2 H 0.407682 0.468847 -0.042388 -0.002381 0.002279 -0.042419 3 C 0.438193 -0.042388 5.373415 0.387650 0.397060 -0.112935 4 H -0.044481 -0.002381 0.387650 0.471792 -0.024057 0.003390 5 H -0.049803 0.002279 0.397060 -0.024057 0.474513 0.000549 6 C 0.438621 -0.042419 -0.112935 0.003390 0.000549 5.373103 7 H -0.049766 0.002278 0.000546 -0.000042 0.001861 0.397069 8 H -0.044481 -0.002383 0.003389 -0.000062 -0.000042 0.387636 9 C -0.052600 0.000009 -0.055824 0.001083 -0.006370 -0.055747 10 H 0.000009 0.000004 0.000217 -0.000016 0.000397 0.000215 11 C -0.055800 0.000218 0.093622 -0.010593 -0.021005 -0.018468 12 H 0.001084 -0.000016 -0.010593 -0.000291 -0.000565 0.000187 13 H -0.006381 0.000398 -0.021053 -0.000565 0.000960 0.000461 14 C -0.055791 0.000215 -0.018484 0.000188 0.000461 0.093160 15 H -0.006386 0.000398 0.000460 -0.000011 -0.000005 -0.020950 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010557 7 8 9 10 11 12 1 C -0.049766 -0.044481 -0.052600 0.000009 -0.055800 0.001084 2 H 0.002278 -0.002383 0.000009 0.000004 0.000218 -0.000016 3 C 0.000546 0.003389 -0.055824 0.000217 0.093622 -0.010593 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010593 -0.000291 5 H 0.001861 -0.000042 -0.006370 0.000397 -0.021005 -0.000565 6 C 0.397069 0.387636 -0.055747 0.000215 -0.018468 0.000187 7 H 0.474440 -0.024093 -0.006372 0.000397 0.000459 -0.000011 8 H -0.024093 0.471774 0.001081 -0.000016 0.000187 0.000000 9 C -0.006372 0.001081 5.303613 0.407689 0.438256 -0.044451 10 H 0.000397 -0.000016 0.407689 0.468737 -0.042387 -0.002379 11 C 0.000459 0.000187 0.438256 -0.042387 5.373175 0.387625 12 H -0.000011 0.000000 -0.044451 -0.002379 0.387625 0.471825 13 H -0.000005 -0.000011 -0.049714 0.002275 0.397053 -0.024081 14 C -0.020924 -0.010547 0.438647 -0.042371 -0.112925 0.003387 15 H 0.000954 -0.000559 -0.049752 0.002275 0.000550 -0.000042 16 H -0.000560 -0.000293 -0.044456 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006381 -0.055791 -0.006386 0.001082 2 H 0.000398 0.000215 0.000398 -0.000016 3 C -0.021053 -0.018484 0.000460 0.000187 4 H -0.000565 0.000188 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093160 -0.020950 -0.010557 7 H -0.000005 -0.020924 0.000954 -0.000560 8 H -0.000011 -0.010547 -0.000559 -0.000293 9 C -0.049714 0.438647 -0.049752 -0.044456 10 H 0.002275 -0.042371 0.002275 -0.002379 11 C 0.397053 -0.112925 0.000550 0.003387 12 H -0.024081 0.003387 -0.000042 -0.000062 13 H 0.474439 0.000559 0.001856 -0.000042 14 C 0.000559 5.372987 0.397082 0.387624 15 H 0.001856 0.397082 0.474422 -0.024092 16 H -0.000042 0.387624 -0.024092 0.471742 Mulliken charges: 1 1 C -0.224943 2 H 0.207274 3 C -0.433464 4 H 0.218396 5 H 0.223777 6 C -0.433315 7 H 0.223767 8 H 0.218419 9 C -0.225092 10 H 0.207333 11 C -0.433355 12 H 0.218382 13 H 0.223849 14 C -0.433270 15 H 0.223798 16 H 0.218445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008709 6 C 0.008870 9 C -0.017759 11 C 0.008876 14 C 0.008973 APT charges: 1 1 C -0.212558 2 H 0.027446 3 C 0.084230 4 H 0.017930 5 H -0.009786 6 C 0.084276 7 H -0.009742 8 H 0.018051 9 C -0.212624 10 H 0.027502 11 C 0.084418 12 H 0.017908 13 H -0.009730 14 C 0.084321 15 H -0.009725 16 H 0.018084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185112 3 C 0.092374 6 C 0.092586 9 C -0.185122 11 C 0.092595 14 C 0.092679 Electronic spatial extent (au): = 569.8869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0013 Z= 0.0001 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6430 ZZ= -36.8756 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3223 ZZ= 2.0897 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= 0.0114 ZZZ= -0.0005 XYY= -0.0026 XXY= 0.0012 XXZ= -0.0056 XZZ= -0.0025 YZZ= 0.0012 YYZ= 0.0021 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7102 YYYY= -308.1827 ZZZZ= -86.4983 XXXY= -0.0988 XXXZ= -13.2165 YYYX= -0.0302 YYYZ= -0.0239 ZZZX= -2.6442 ZZZY= -0.0060 XXYY= -111.4909 XXZZ= -73.4641 YYZZ= -68.8222 XXYZ= -0.0069 YYXZ= -4.0210 ZZXY= -0.0038 N-N= 2.317600778576D+02 E-N=-1.001860833964D+03 KE= 2.312268129190D+02 Exact polarizability: 64.168 -0.016 70.933 -5.802 -0.010 49.771 Approx polarizability: 63.883 -0.013 69.180 -7.396 -0.013 45.885 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 --- -817.6185 -6.3977 0.0005 0.0006 0.0007 3.3253 Low frequencies --- 5.0096 209.4806 395.9546 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0573584 2.5588315 0.4524149 Diagonal vibrational hyperpolarizability: 0.0269764 -0.0821039 0.0060600 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 -- -817.6184 209.4805 395.9546 Red. masses -- 9.8904 2.2189 6.7660 Frc consts -- 3.8955 0.0574 0.6250 IR Inten -- 5.8745 1.5767 0.0000 Raman Activ -- 0.0010 0.0000 16.8795 Depolar (P) -- 0.3016 0.5280 0.3851 Depolar (U) -- 0.4634 0.6911 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 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 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 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 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2289 422.0314 497.1158 Red. masses -- 4.3739 1.9986 1.8038 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0022 6.3709 0.0000 Raman Activ -- 17.2022 0.0042 3.8782 Depolar (P) -- 0.7500 0.7491 0.5416 Depolar (U) -- 0.8571 0.8565 0.7026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.19 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 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 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.03 0.28 7 8 9 A A A Frequencies -- 528.0216 574.6082 876.2631 Red. masses -- 1.5777 2.6373 1.6012 Frc consts -- 0.2592 0.5130 0.7244 IR Inten -- 1.2919 0.0000 170.6601 Raman Activ -- 0.0002 36.2519 0.0778 Depolar (P) -- 0.7120 0.7496 0.7218 Depolar (U) -- 0.8318 0.8569 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.37 0.00 -0.19 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.33 -0.03 -0.10 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 10 11 12 A A A Frequencies -- 876.8217 905.4458 909.6000 Red. masses -- 1.3929 1.1817 1.1449 Frc consts -- 0.6309 0.5708 0.5581 IR Inten -- 1.3728 30.1782 0.0114 Raman Activ -- 9.6730 0.0006 0.7394 Depolar (P) -- 0.7215 0.6008 0.7500 Depolar (U) -- 0.8382 0.7506 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.39 0.00 0.14 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.27 0.02 0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 5 1 -0.12 -0.05 -0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.12 0.05 -0.03 0.18 0.03 0.05 0.29 -0.19 0.07 8 1 0.28 -0.02 0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 9 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.01 0.00 10 1 -0.44 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.33 0.02 -0.16 0.42 0.02 0.16 0.21 -0.11 0.26 13 1 0.15 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 0.15 0.06 0.04 -0.19 0.02 -0.05 0.28 0.20 0.07 16 1 -0.34 -0.02 -0.17 -0.41 0.02 -0.16 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0946 1087.2675 1097.1569 Red. masses -- 1.2972 1.9470 1.2730 Frc consts -- 0.7938 1.3561 0.9028 IR Inten -- 3.4976 0.0002 38.4602 Raman Activ -- 0.0000 36.5233 0.0001 Depolar (P) -- 0.4245 0.1281 0.2162 Depolar (U) -- 0.5960 0.2271 0.3555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.24 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 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 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 0.25 0.08 0.05 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5367 1135.4551 1137.3925 Red. masses -- 1.0524 1.7021 1.0261 Frc consts -- 0.7606 1.2929 0.7821 IR Inten -- 0.0003 4.2983 2.7723 Raman Activ -- 3.5581 0.0001 0.0002 Depolar (P) -- 0.7500 0.7323 0.2894 Depolar (U) -- 0.8571 0.8455 0.4489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 -0.23 0.12 0.05 5 1 0.23 -0.25 0.02 -0.05 0.02 -0.04 0.35 -0.18 0.07 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 -0.03 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.13 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.25 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.05 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.32 -0.26 -0.10 -0.23 0.12 0.05 19 20 21 A A A Frequencies -- 1165.1375 1221.9744 1247.4807 Red. masses -- 1.2567 1.1712 1.2331 Frc consts -- 1.0052 1.0304 1.1306 IR Inten -- 0.0002 0.0001 0.0012 Raman Activ -- 20.9940 12.6641 7.7236 Depolar (P) -- 0.6664 0.0863 0.7500 Depolar (U) -- 0.7998 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.06 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.02 -0.02 7 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.34 0.05 0.05 8 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.35 0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.06 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 13 1 0.16 0.00 0.01 0.44 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.02 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.34 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.35 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.2239 1367.9449 1391.6706 Red. masses -- 1.3423 1.4593 1.8718 Frc consts -- 1.2700 1.6089 2.1359 IR Inten -- 6.1575 2.9492 0.0001 Raman Activ -- 0.0018 0.0002 23.9037 Depolar (P) -- 0.7414 0.7498 0.2110 Depolar (U) -- 0.8515 0.8570 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.24 0.03 0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 0.19 -0.38 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.39 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 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.24 -0.03 0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.39 -0.08 0.06 0.19 -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 -- 1411.9387 1414.5416 1575.2529 Red. masses -- 1.3654 1.9617 1.4006 Frc consts -- 1.6038 2.3127 2.0477 IR Inten -- 0.0001 1.1747 4.9128 Raman Activ -- 26.0976 0.0028 0.0000 Depolar (P) -- 0.7500 0.6578 0.0552 Depolar (U) -- 0.8571 0.7936 0.1046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.08 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 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 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9975 1677.7692 1679.5014 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8905 2.3755 2.0329 IR Inten -- 0.0000 0.2017 11.5027 Raman Activ -- 18.2983 0.0027 0.0372 Depolar (P) -- 0.7500 0.7368 0.7472 Depolar (U) -- 0.8571 0.8484 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.09 0.30 0.07 -0.16 -0.33 5 1 0.08 0.26 -0.02 0.11 0.35 -0.03 -0.07 -0.34 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.02 -0.01 -0.06 0.04 7 1 -0.08 0.26 0.02 -0.10 0.33 0.03 -0.08 0.35 0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.28 0.07 0.16 -0.34 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.31 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.05 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.31 0.04 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.14 -0.30 31 32 33 A A A Frequencies -- 1680.7529 1732.0415 3298.7143 Red. masses -- 1.2186 2.5171 1.0600 Frc consts -- 2.0283 4.4491 6.7961 IR Inten -- 0.0236 0.0000 14.3116 Raman Activ -- 18.7239 3.3102 12.3241 Depolar (P) -- 0.7470 0.7500 0.7348 Depolar (U) -- 0.8552 0.8571 0.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.09 0.00 -0.21 3 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.01 0.04 0.01 4 1 -0.05 0.14 0.31 0.03 -0.02 -0.22 -0.14 -0.42 0.22 5 1 0.07 0.30 -0.04 -0.04 -0.32 0.06 0.06 -0.02 -0.37 6 6 0.01 0.05 -0.03 0.02 0.12 -0.03 0.00 -0.01 0.00 7 1 0.07 -0.31 -0.04 0.04 -0.32 -0.06 0.01 0.00 -0.06 8 1 -0.05 -0.14 0.32 -0.03 -0.02 0.22 -0.04 0.12 0.06 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.09 0.00 -0.23 11 6 -0.01 -0.06 0.04 -0.02 -0.11 0.03 0.01 -0.04 0.01 12 1 0.06 0.16 -0.34 0.03 0.02 -0.22 -0.16 0.46 0.24 13 1 -0.08 0.33 0.05 -0.04 0.32 0.06 0.07 0.02 -0.39 14 6 -0.01 0.06 0.04 0.02 -0.11 -0.03 0.00 0.01 0.00 15 1 -0.08 -0.34 0.05 0.04 0.32 -0.06 0.01 0.00 -0.07 16 1 0.06 -0.16 -0.34 -0.03 0.02 0.22 -0.04 -0.12 0.06 34 35 36 A A A Frequencies -- 3299.6612 3303.7270 3305.8759 Red. masses -- 1.0593 1.0631 1.0573 Frc consts -- 6.7953 6.8366 6.8082 IR Inten -- 4.6493 1.1883 41.0726 Raman Activ -- 36.8015 146.1476 3.6198 Depolar (P) -- 0.7500 0.2653 0.3424 Depolar (U) -- 0.8571 0.4194 0.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 2 1 0.05 0.00 -0.14 -0.14 0.00 0.36 -0.03 0.00 0.07 3 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 0.03 0.01 4 1 0.04 0.11 -0.06 0.12 0.36 -0.19 -0.09 -0.27 0.14 5 1 -0.02 0.01 0.15 -0.05 0.01 0.30 0.05 -0.01 -0.31 6 6 0.01 -0.04 0.02 0.00 0.02 0.00 0.00 0.03 -0.02 7 1 0.07 0.02 -0.40 -0.03 -0.01 0.17 -0.06 -0.02 0.37 8 1 -0.15 0.43 0.23 0.08 -0.24 -0.12 0.12 -0.35 -0.19 9 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.01 10 1 0.05 0.00 -0.13 0.14 0.00 -0.34 0.03 0.00 -0.07 11 6 0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 12 1 0.04 -0.13 -0.07 -0.11 0.33 0.17 0.09 -0.25 -0.13 13 1 -0.03 -0.01 0.16 0.05 0.01 -0.26 -0.05 -0.01 0.28 14 6 0.01 0.04 0.02 0.00 0.02 0.00 0.00 0.03 0.02 15 1 0.07 -0.02 -0.41 0.03 -0.01 -0.17 0.06 -0.02 -0.36 16 1 -0.15 -0.44 0.23 -0.08 -0.24 0.12 -0.12 -0.35 0.18 37 38 39 A A A Frequencies -- 3316.7921 3319.3761 3372.2327 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0504 7.0350 7.4680 IR Inten -- 26.5544 0.0501 6.1441 Raman Activ -- 0.5171 319.0535 0.5220 Depolar (P) -- 0.1269 0.1419 0.6688 Depolar (U) -- 0.2253 0.2485 0.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 0.20 0.00 -0.50 0.00 0.00 0.01 3 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 0.04 0.11 -0.06 -0.10 -0.30 0.15 5 1 0.04 -0.01 -0.22 -0.04 0.01 0.25 -0.06 0.03 0.37 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.23 -0.04 -0.01 0.26 0.05 0.02 -0.33 8 1 -0.03 0.08 0.04 0.04 -0.12 -0.06 0.09 -0.27 -0.13 9 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 10 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 -0.01 11 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.05 12 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.11 -0.31 -0.15 13 1 0.03 0.01 -0.20 0.04 0.02 -0.26 0.06 0.03 -0.40 14 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.20 0.05 -0.02 -0.27 -0.05 0.02 0.34 16 1 -0.02 -0.07 0.04 -0.04 -0.13 0.06 -0.09 -0.28 0.13 40 41 42 A A A Frequencies -- 3377.9232 3378.2365 3382.8231 Red. masses -- 1.1145 1.1135 1.1122 Frc consts -- 7.4928 7.4875 7.4985 IR Inten -- 0.0671 0.2368 43.1417 Raman Activ -- 123.7756 92.7159 0.5800 Depolar (P) -- 0.6460 0.7487 0.7163 Depolar (U) -- 0.7849 0.8563 0.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.01 0.00 -0.02 -0.07 0.00 0.16 3 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 0.01 0.02 -0.04 4 1 0.08 0.24 -0.12 0.11 0.32 -0.15 -0.08 -0.26 0.12 5 1 0.05 -0.02 -0.29 0.06 -0.03 -0.42 -0.05 0.03 0.34 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.38 -0.05 -0.02 0.33 -0.06 -0.03 0.40 8 1 0.10 -0.31 -0.15 -0.08 0.24 0.12 -0.10 0.29 0.14 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.28 0.14 0.09 -0.27 -0.13 -0.08 0.24 0.11 13 1 -0.06 -0.03 0.36 0.06 0.03 -0.37 -0.05 -0.03 0.33 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.36 -0.05 0.03 0.36 -0.06 0.03 0.38 16 1 -0.10 -0.29 0.14 -0.09 -0.27 0.13 -0.09 -0.28 0.14 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08315 447.46391 730.17444 X 0.99990 -0.00102 -0.01379 Y 0.00102 1.00000 -0.00002 Z 0.01379 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19357 0.11862 Rotational constants (GHZ): 4.59125 4.03327 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.5 (Joules/Mol) 95.77139 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.69 603.18 607.21 715.24 (Kelvin) 759.70 826.73 1260.75 1261.55 1302.73 1308.71 1466.25 1564.33 1578.56 1593.50 1633.66 1636.45 1676.37 1758.15 1794.84 1823.25 1968.17 2002.30 2031.46 2035.21 2266.43 2310.67 2413.93 2416.42 2418.23 2492.02 4746.11 4747.47 4753.32 4756.41 4772.12 4775.84 4851.88 4860.07 4860.52 4867.12 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 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 0.814761D-57 -57.088970 -131.452211 Total V=0 0.129379D+14 13.111865 30.191185 Vib (Bot) 0.217296D-69 -69.662948 -160.404866 Vib (Bot) 1 0.948334D+00 -0.023038 -0.053048 Vib (Bot) 2 0.451472D+00 -0.345369 -0.795241 Vib (Bot) 3 0.419086D+00 -0.377697 -0.869680 Vib (Bot) 4 0.415411D+00 -0.381522 -0.878487 Vib (Bot) 5 0.331459D+00 -0.479570 -1.104252 Vib (Bot) 6 0.303441D+00 -0.517925 -1.192567 Vib (Bot) 7 0.266624D+00 -0.574101 -1.321917 Vib (V=0) 0.345054D+01 0.537887 1.238530 Vib (V=0) 1 0.157207D+01 0.196472 0.452394 Vib (V=0) 2 0.117367D+01 0.069545 0.160133 Vib (V=0) 3 0.115241D+01 0.061605 0.141851 Vib (V=0) 4 0.115005D+01 0.060717 0.139806 Vib (V=0) 5 0.109989D+01 0.041348 0.095208 Vib (V=0) 6 0.108487D+01 0.035379 0.081463 Vib (V=0) 7 0.106665D+01 0.028021 0.064520 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128286D+06 5.108181 11.762021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066197 0.000138908 0.000141570 2 1 0.000014545 -0.000022908 -0.000005978 3 6 0.000041846 -0.000036829 -0.000125772 4 1 0.000014531 0.000015720 -0.000023242 5 1 0.000067016 0.000041105 0.000040329 6 6 -0.000026475 -0.000141736 0.000045441 7 1 0.000009066 0.000112852 -0.000029202 8 1 -0.000013846 0.000002428 0.000016955 9 6 -0.000069673 -0.000104384 -0.000049745 10 1 -0.000008428 0.000008592 0.000001037 11 6 0.000187174 -0.000126275 -0.000022821 12 1 -0.000117612 0.000023786 0.000052952 13 1 -0.000010887 0.000027913 0.000024760 14 6 -0.000028596 0.000096180 -0.000052756 15 1 -0.000009810 -0.000076173 0.000003470 16 1 0.000017348 0.000040823 -0.000016997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187174 RMS 0.000067521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127602 RMS 0.000030629 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 --- -0.06233 0.00599 0.00965 0.01193 0.01323 Eigenvalues --- 0.01575 0.01931 0.02571 0.02662 0.03267 Eigenvalues --- 0.03458 0.03678 0.04931 0.05373 0.06028 Eigenvalues --- 0.06324 0.06664 0.06825 0.07273 0.08294 Eigenvalues --- 0.08636 0.09155 0.09745 0.12590 0.13753 Eigenvalues --- 0.14173 0.16949 0.17205 0.29875 0.33961 Eigenvalues --- 0.36101 0.37533 0.38731 0.38941 0.39182 Eigenvalues --- 0.39199 0.39387 0.39673 0.39830 0.45614 Eigenvalues --- 0.51542 0.54450 Eigenvectors required to have negative eigenvalues: R12 R6 D15 A25 A11 1 -0.55837 0.40204 -0.15219 -0.14887 -0.14414 R15 R3 R14 R2 D37 1 0.14401 0.14373 -0.14021 -0.13908 -0.13606 Angle between quadratic step and forces= 61.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052206 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62539 0.00013 0.00000 -0.00005 -0.00005 2.62534 R3 2.62515 0.00003 0.00000 0.00019 0.00019 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03016 -0.00002 0.00000 -0.00014 -0.00014 2.03002 R6 3.81714 -0.00004 0.00000 0.00092 0.00092 3.81806 R7 4.51954 0.00001 0.00000 0.00116 0.00116 4.52070 R8 4.52117 -0.00003 0.00000 -0.00047 -0.00047 4.52070 R9 4.81081 -0.00003 0.00000 -0.00021 -0.00021 4.81060 R10 2.02997 0.00003 0.00000 0.00005 0.00005 2.03002 R11 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R12 3.81878 -0.00003 0.00000 -0.00072 -0.00072 3.81806 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62545 0.00008 0.00000 -0.00011 -0.00011 2.62534 R15 2.62520 -0.00001 0.00000 0.00014 0.00014 2.62534 R16 2.03366 -0.00010 0.00000 -0.00033 -0.00033 2.03333 R17 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A2 2.06261 0.00002 0.00000 0.00022 0.00022 2.06283 A3 2.10294 -0.00001 0.00000 0.00020 0.00020 2.10314 A4 2.07687 0.00001 0.00000 0.00020 0.00020 2.07707 A5 2.07394 0.00004 0.00000 0.00081 0.00081 2.07474 A6 1.77822 -0.00002 0.00000 -0.00059 -0.00059 1.77762 A7 1.58036 -0.00003 0.00000 -0.00082 -0.00082 1.57954 A8 1.98668 -0.00004 0.00000 -0.00016 -0.00016 1.98651 A9 1.75549 -0.00002 0.00000 -0.00021 -0.00021 1.75528 A10 1.49281 0.00000 0.00000 0.00016 0.00016 1.49297 A11 2.14173 0.00001 0.00000 -0.00081 -0.00081 2.14092 A12 1.27392 -0.00001 0.00000 0.00059 0.00059 1.27451 A13 2.07453 0.00002 0.00000 0.00022 0.00022 2.07474 A14 2.07713 0.00001 0.00000 -0.00005 -0.00005 2.07707 A15 1.77740 0.00000 0.00000 0.00022 0.00022 1.77762 A16 1.98641 0.00001 0.00000 0.00011 0.00011 1.98651 A17 1.68416 -0.00007 0.00000 -0.00100 -0.00100 1.68316 A18 1.75502 0.00000 0.00000 0.00026 0.00026 1.75528 A19 2.06273 0.00000 0.00000 0.00009 0.00009 2.06283 A20 2.06292 -0.00002 0.00000 -0.00009 -0.00009 2.06283 A21 2.10289 0.00003 0.00000 0.00026 0.00026 2.10314 A22 1.77813 -0.00002 0.00000 -0.00051 -0.00051 1.77762 A23 1.75508 0.00003 0.00000 0.00020 0.00020 1.75528 A24 1.58012 0.00000 0.00000 -0.00058 -0.00058 1.57954 A25 2.14065 0.00003 0.00000 0.00027 0.00027 2.14092 A26 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07708 A27 2.07480 -0.00003 0.00000 -0.00006 -0.00006 2.07474 A28 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 A29 1.77768 0.00000 0.00000 -0.00005 -0.00005 1.77762 A30 1.68370 -0.00006 0.00000 -0.00054 -0.00054 1.68316 A31 1.75455 0.00004 0.00000 0.00074 0.00074 1.75528 A32 2.07467 0.00001 0.00000 0.00007 0.00007 2.07474 A33 2.07737 -0.00001 0.00000 -0.00030 -0.00030 2.07707 A34 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 D1 0.31679 -0.00003 0.00000 -0.00123 -0.00123 0.31557 D2 2.87076 -0.00002 0.00000 0.00027 0.00027 2.87103 D3 -1.59158 0.00000 0.00000 -0.00066 -0.00066 -1.59224 D4 -1.17013 -0.00001 0.00000 -0.00095 -0.00095 -1.17108 D5 3.10277 0.00000 0.00000 -0.00009 -0.00009 3.10268 D6 -0.62644 0.00001 0.00000 0.00140 0.00140 -0.62503 D7 1.19440 0.00002 0.00000 0.00047 0.00047 1.19487 D8 1.61585 0.00002 0.00000 0.00019 0.00019 1.61604 D9 -2.87107 -0.00006 0.00000 0.00003 0.00003 -2.87103 D10 -0.31613 0.00001 0.00000 0.00057 0.00057 -0.31557 D11 1.59123 0.00002 0.00000 0.00101 0.00101 1.59224 D12 0.62608 -0.00008 0.00000 -0.00104 -0.00104 0.62503 D13 -3.10217 -0.00001 0.00000 -0.00051 -0.00051 -3.10268 D14 -1.19481 0.00000 0.00000 -0.00006 -0.00006 -1.19487 D15 2.24548 -0.00003 0.00000 -0.00102 -0.00102 2.24446 D16 -1.45480 -0.00001 0.00000 0.00050 0.00050 -1.45430 D17 0.29947 -0.00003 0.00000 0.00013 0.00013 0.29960 D18 -0.95880 -0.00001 0.00000 -0.00070 -0.00070 -0.95950 D19 -3.10401 0.00000 0.00000 -0.00052 -0.00052 -3.10454 D20 -3.10390 -0.00001 0.00000 -0.00063 -0.00063 -3.10454 D21 1.03406 -0.00001 0.00000 -0.00045 -0.00045 1.03362 D22 0.96032 -0.00002 0.00000 -0.00083 -0.00083 0.95950 D23 -1.15767 -0.00001 0.00000 -0.00072 -0.00072 -1.15839 D24 3.10543 -0.00002 0.00000 -0.00089 -0.00089 3.10453 D25 -1.15759 -0.00002 0.00000 -0.00080 -0.00080 -1.15839 D26 3.00759 -0.00001 0.00000 -0.00069 -0.00069 3.00690 D27 0.98751 -0.00002 0.00000 -0.00087 -0.00087 0.98664 D28 3.10524 -0.00001 0.00000 -0.00070 -0.00070 3.10453 D29 0.98724 0.00000 0.00000 -0.00060 -0.00060 0.98664 D30 -1.03285 -0.00001 0.00000 -0.00077 -0.00077 -1.03362 D31 -1.59219 -0.00001 0.00000 -0.00005 -0.00005 -1.59224 D32 -1.17103 0.00000 0.00000 -0.00005 -0.00005 -1.17108 D33 0.31574 0.00002 0.00000 -0.00017 -0.00017 0.31557 D34 2.87097 -0.00002 0.00000 0.00006 0.00006 2.87103 D35 1.19413 0.00002 0.00000 0.00074 0.00074 1.19487 D36 1.61530 0.00003 0.00000 0.00074 0.00074 1.61604 D37 3.10206 0.00005 0.00000 0.00062 0.00062 3.10268 D38 -0.62589 0.00001 0.00000 0.00085 0.00085 -0.62503 D39 1.59156 0.00004 0.00000 0.00069 0.00069 1.59225 D40 -2.87108 -0.00003 0.00000 0.00004 0.00004 -2.87103 D41 -0.31551 0.00000 0.00000 -0.00005 -0.00005 -0.31556 D42 -1.19473 0.00001 0.00000 -0.00014 -0.00014 -1.19487 D43 0.62582 -0.00006 0.00000 -0.00079 -0.00079 0.62503 D44 -3.10180 -0.00004 0.00000 -0.00088 -0.00088 -3.10268 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-3.904998D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R8 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R9 R(5,12) 2.5458 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0762 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1953 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1788 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4899 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.996 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8278 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8843 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.5477 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8281 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5823 -DE/DX = 0.0 ! ! A10 A(4,3,13) 85.5318 -DE/DX = 0.0 ! ! A11 A(5,3,13) 122.7122 -DE/DX = 0.0 ! ! A12 A(3,5,12) 72.9902 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8615 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0106 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.8375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A17 A(7,6,14) 96.4954 -DE/DX = -0.0001 ! ! A18 A(8,6,14) 100.5554 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.186 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1965 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4865 -DE/DX = 0.0 ! ! A22 A(3,11,9) 101.8795 -DE/DX = 0.0 ! ! A23 A(3,11,12) 100.5588 -DE/DX = 0.0 ! ! A24 A(5,11,9) 90.5341 -DE/DX = 0.0 ! ! A25 A(5,11,13) 122.6502 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0117 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8774 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8063 -DE/DX = 0.0 ! ! A29 A(6,14,9) 101.8533 -DE/DX = 0.0 ! ! A30 A(6,14,15) 96.4687 -DE/DX = -0.0001 ! ! A31 A(6,14,16) 100.5281 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8699 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0247 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8103 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1508 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4827 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.1908 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0436 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7759 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8922 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4343 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.5815 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.5 -DE/DX = -0.0001 ! ! D10 D(2,1,6,8) -18.1131 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 91.1708 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 35.8716 -DE/DX = -0.0001 ! ! D13 D(3,1,6,8) -177.7415 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -68.4576 -DE/DX = 0.0 ! ! D15 D(1,3,5,12) 128.6566 -DE/DX = 0.0 ! ! D16 D(4,3,5,12) -83.3538 -DE/DX = 0.0 ! ! D17 D(13,3,5,12) 17.1582 -DE/DX = 0.0 ! ! D18 D(1,3,11,9) -54.935 -DE/DX = 0.0 ! ! D19 D(1,3,11,12) -177.847 -DE/DX = 0.0 ! ! D20 D(4,3,11,9) -177.8405 -DE/DX = 0.0 ! ! D21 D(4,3,11,12) 59.2476 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 55.0225 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.3299 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.9278 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.3253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.3223 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.58 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.917 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5646 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.1777 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2258 -DE/DX = 0.0 ! ! D32 D(10,9,11,5) -67.095 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) 18.0905 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 164.4947 -DE/DX = 0.0 ! ! D35 D(14,9,11,3) 68.4189 -DE/DX = 0.0 ! ! D36 D(14,9,11,5) 92.5496 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) 177.7351 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) -35.8606 -DE/DX = 0.0 ! ! D39 D(10,9,14,6) 91.1894 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) -164.5005 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) -18.0776 -DE/DX = 0.0 ! ! D42 D(11,9,14,6) -68.4531 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 35.8569 -DE/DX = -0.0001 ! ! D44 D(11,9,14,16) -177.7202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|LH2213|21-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-4.7783718992,-3.2088654922,-0.9360304052|H,- 4.8268101749,-3.4430613915,0.1129187971|C,-3.5256759658,-3.0659828484, -1.5195388131|H,-2.6658272949,-3.4700630563,-1.0144067633|H,-3.4481060 918,-3.0844755131,-2.590891663|C,-5.9032069725,-2.6592813642,-1.538101 2304|H,-5.96660976,-2.6531411797,-2.6104246535|H,-6.8560594915,-2.7526 29128,-1.0471098387|C,-4.3133779817,-0.5363467211,-1.9019848381|H,-4.2 655694118,-0.3015545899,-2.9508113756|C,-3.1881890078,-1.0864914412,-1 .3007165021|H,-2.2354516469,-0.99334159,-1.7923995706|H,-3.1239324495, -1.0932727685,-0.2284394313|C,-5.5656229153,-0.6790924267,-1.317719083 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:19:41 2016.