Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8596. 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 26-Nov-2013 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity genchk ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Boat TS ReOpt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06901 1.20694 0.17916 C -1.38969 0.00129 -0.41401 C -1.07122 -1.20562 0.17759 C 1.06909 -1.20694 0.17913 C 1.38986 -0.00135 -0.41388 C 1.07106 1.20564 0.17766 H -1.27441 2.12499 -0.33882 H -1.56684 0.0022 -1.47571 H 1.56715 -0.00212 -1.47556 H 1.09813 1.28137 1.24891 H 1.27699 2.12248 -0.34227 H -1.09487 1.28064 1.25059 H -1.27784 -2.12256 -0.34188 H -1.09776 -1.28105 1.24887 H 1.09405 -1.28059 1.25057 H 1.27498 -2.12506 -0.33854 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.193 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1918 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3742 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6422 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8521 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0368 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4216 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.678 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4525 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4598 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3795 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6358 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8651 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0821 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.372 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6878 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3779 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3746 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0636 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8572 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6502 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6896 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6783 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4567 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.451 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3915 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4016 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0448 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8672 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6266 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6938 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.5985 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.5783 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6281 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6252 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8199 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8022 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0247 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4025 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.393 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9848 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0973 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2462 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.251 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4526 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3985 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1043 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0387 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1101 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6129 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1856 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.054 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.7836 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7296 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -175.9915 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4319 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.891 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.3709 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9475 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.0396 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.4657 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.2806 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.591 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0963 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.225 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.0966 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.3981 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.0641 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0473 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.9104 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.8 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8075 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.361 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.0315 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0446 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.4371 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0473 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.157 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.7967 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7139 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4906 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9333 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8948 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9007 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.3247 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0539 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.0889 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.8906 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.1075 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.0943 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069014 1.206938 0.179161 2 6 0 -1.389694 0.001289 -0.414011 3 6 0 -1.071224 -1.205621 0.177590 4 6 0 1.069091 -1.206941 0.179125 5 6 0 1.389856 -0.001352 -0.413883 6 6 0 1.071056 1.205638 0.177662 7 1 0 -1.274410 2.124987 -0.338824 8 1 0 -1.566841 0.002195 -1.475714 9 1 0 1.567150 -0.002115 -1.475560 10 1 0 1.098128 1.281365 1.248905 11 1 0 1.276989 2.122475 -0.342271 12 1 0 -1.094870 1.280638 1.250587 13 1 0 -1.277842 -2.122556 -0.341883 14 1 0 -1.097760 -1.281046 1.248865 15 1 0 1.094048 -1.280592 1.250566 16 1 0 1.274980 -2.125059 -0.338543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412561 1.381321 0.000000 4 C 3.224640 2.803079 2.140316 0.000000 5 C 2.803160 2.779551 2.803037 1.381301 0.000000 6 C 2.140071 2.802824 3.225451 2.412580 1.381443 7 H 1.073923 2.128153 3.376524 4.106338 3.409584 8 H 2.106620 1.076381 2.106625 3.338958 3.141585 9 H 3.339052 3.141628 3.338016 2.106573 1.076379 10 H 2.417932 3.254711 3.469712 2.708678 2.120220 11 H 2.571737 3.408192 4.106164 3.376401 2.128029 12 H 1.074269 2.120033 2.708019 3.466815 3.253893 13 H 3.376481 2.128011 1.073924 2.572527 3.409003 14 H 2.708350 2.120086 1.074255 2.417660 3.254317 15 H 3.466201 3.253154 2.417706 1.074259 2.119988 16 H 4.106645 3.409918 2.572243 1.073923 2.128146 6 7 8 9 10 6 C 0.000000 7 H 2.571609 0.000000 8 H 3.337728 2.425754 0.000000 9 H 2.106637 3.727089 3.133994 0.000000 10 H 1.074257 2.976830 4.020185 3.047952 0.000000 11 H 1.073931 2.551403 3.723929 2.425370 1.808673 12 H 2.418270 1.808698 3.047932 4.020408 2.192999 13 H 4.106595 4.247545 2.425626 3.724980 4.445505 14 H 3.469126 3.762050 3.047962 4.019938 3.374592 15 H 2.707950 4.442265 4.019761 3.047965 2.561961 16 H 3.376625 4.956035 3.727508 2.425915 3.762312 11 12 13 14 15 11 H 0.000000 12 H 2.978523 0.000000 13 H 4.954538 3.761804 0.000000 14 H 4.444671 2.561686 1.808604 0.000000 15 H 3.761843 3.369163 2.978365 2.191809 0.000000 16 H 4.247536 4.443005 2.552825 2.976931 1.808626 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 -1.069014 1.206938 0.179161 2 6 0 -1.389694 0.001289 -0.414011 3 6 0 -1.071224 -1.205621 0.177590 4 6 0 1.069091 -1.206941 0.179125 5 6 0 1.389856 -0.001352 -0.413883 6 6 0 1.071056 1.205638 0.177662 7 1 0 -1.274411 2.124987 -0.338824 8 1 0 -1.566841 0.002195 -1.475714 9 1 0 1.567150 -0.002115 -1.475560 10 1 0 1.098128 1.281365 1.248905 11 1 0 1.276988 2.122475 -0.342271 12 1 0 -1.094870 1.280638 1.250587 13 1 0 -1.277841 -2.122556 -0.341883 14 1 0 -1.097760 -1.281046 1.248865 15 1 0 1.094048 -1.280592 1.250566 16 1 0 1.274981 -2.125059 -0.338543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354115 3.7584426 2.3802548 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8351142478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540463997 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17904 -10.17903 -10.17902 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80361 -0.75963 -0.69097 -0.63895 Alpha occ. eigenvalues -- -0.56782 -0.52634 -0.48258 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37376 -0.35302 -0.34429 Alpha occ. eigenvalues -- -0.33463 -0.23459 -0.20696 Alpha virt. eigenvalues -- 0.00100 0.02217 0.09751 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14515 0.14696 0.17900 0.18954 0.19803 Alpha virt. eigenvalues -- 0.20297 0.23941 0.24200 0.26939 0.33068 Alpha virt. eigenvalues -- 0.36954 0.41463 0.48175 0.50555 0.54227 Alpha virt. eigenvalues -- 0.55706 0.55980 0.57930 0.61235 0.62065 Alpha virt. eigenvalues -- 0.64044 0.64996 0.67849 0.72210 0.74153 Alpha virt. eigenvalues -- 0.78739 0.80570 0.84663 0.86295 0.88314 Alpha virt. eigenvalues -- 0.88541 0.89231 0.90480 0.91757 0.93643 Alpha virt. eigenvalues -- 0.95243 0.96986 0.99362 1.02557 1.13148 Alpha virt. eigenvalues -- 1.15346 1.22149 1.24566 1.29276 1.42467 Alpha virt. eigenvalues -- 1.52176 1.55522 1.56355 1.63380 1.66396 Alpha virt. eigenvalues -- 1.73489 1.77620 1.82344 1.86833 1.91866 Alpha virt. eigenvalues -- 1.97183 2.03275 2.05912 2.07538 2.10050 Alpha virt. eigenvalues -- 2.10207 2.17876 2.19792 2.27057 2.27211 Alpha virt. eigenvalues -- 2.32445 2.33694 2.38871 2.52135 2.53135 Alpha virt. eigenvalues -- 2.59521 2.61013 2.77427 2.82981 2.87302 Alpha virt. eigenvalues -- 2.92574 4.14235 4.27746 4.31853 4.40358 Alpha virt. eigenvalues -- 4.43180 4.54727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096475 0.575866 -0.041938 -0.025129 -0.029091 0.108899 2 C 0.575866 4.717824 0.575987 -0.029070 -0.050051 -0.029045 3 C -0.041938 0.575987 5.096559 0.108755 -0.029027 -0.025157 4 C -0.025129 -0.029070 0.108755 5.096378 0.576049 -0.041944 5 C -0.029091 -0.050051 -0.029027 0.576049 4.717858 0.575802 6 C 0.108899 -0.029045 -0.025157 -0.041944 0.575802 5.096619 7 H 0.366583 -0.025948 0.005723 0.000257 0.000409 -0.008882 8 H -0.056222 0.380611 -0.056210 0.000435 -0.001400 0.000435 9 H 0.000441 -0.001402 0.000429 -0.056217 0.380614 -0.056218 10 H -0.014669 -0.001672 0.001404 -0.009743 -0.035252 0.372692 11 H -0.008865 0.000404 0.000257 0.005723 -0.025956 0.366574 12 H 0.372691 -0.035292 -0.009743 0.001411 -0.001678 -0.014671 13 H 0.005723 -0.025949 0.366574 -0.008841 0.000404 0.000257 14 H -0.009747 -0.035271 0.372696 -0.014689 -0.001674 0.001407 15 H 0.001415 -0.001685 -0.014694 0.372692 -0.035305 -0.009738 16 H 0.000257 0.000409 -0.008864 0.366580 -0.025941 0.005724 7 8 9 10 11 12 1 C 0.366583 -0.056222 0.000441 -0.014669 -0.008865 0.372691 2 C -0.025948 0.380611 -0.001402 -0.001672 0.000404 -0.035292 3 C 0.005723 -0.056210 0.000429 0.001404 0.000257 -0.009743 4 C 0.000257 0.000435 -0.056217 -0.009743 0.005723 0.001411 5 C 0.000409 -0.001400 0.380614 -0.035252 -0.025956 -0.001678 6 C -0.008882 0.000435 -0.056218 0.372692 0.366574 -0.014671 7 H 0.567308 -0.007523 0.000076 0.001111 -0.002167 -0.042032 8 H -0.007523 0.619678 -0.000457 -0.000072 0.000078 0.006187 9 H 0.000076 -0.000457 0.619692 0.006184 -0.007532 -0.000072 10 H 0.001111 -0.000072 0.006184 0.574797 -0.042035 -0.005130 11 H -0.002167 0.000078 -0.007532 -0.042035 0.567345 0.001115 12 H -0.042032 0.006187 -0.000072 -0.005130 0.001115 0.574882 13 H -0.000240 -0.007528 0.000078 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006185 -0.000072 -0.000225 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006188 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000076 -0.007522 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005723 -0.009747 0.001415 0.000257 2 C -0.025949 -0.035271 -0.001685 0.000409 3 C 0.366574 0.372696 -0.014694 -0.008864 4 C -0.008841 -0.014689 0.372692 0.366580 5 C 0.000404 -0.001674 -0.035305 -0.025941 6 C 0.000257 0.001407 -0.009738 0.005724 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007528 0.006185 -0.000072 0.000076 9 H 0.000078 -0.000072 0.006188 -0.007522 10 H -0.000011 -0.000225 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005329 -0.000226 -0.000011 13 H 0.567324 -0.042047 0.001115 -0.002163 14 H -0.042047 0.574875 -0.005136 0.001112 15 H 0.001115 -0.005136 0.574952 -0.042045 16 H -0.002163 0.001112 -0.042045 0.567300 Mulliken charges: 1 1 C -0.342689 2 C -0.015717 3 C -0.342752 4 C -0.342648 5 C -0.015762 6 C -0.342752 7 H 0.145393 8 H 0.115798 9 H 0.115789 10 H 0.147347 11 H 0.145365 12 H 0.147292 13 H 0.145357 14 H 0.147320 15 H 0.147275 16 H 0.145383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050005 2 C 0.100081 3 C -0.050075 4 C -0.049989 5 C 0.100027 6 C -0.050039 APT charges: 1 1 C -0.861175 2 C -0.425254 3 C -0.861357 4 C -0.861208 5 C -0.425229 6 C -0.861372 7 H 0.496123 8 H 0.400051 9 H 0.400051 10 H 0.378064 11 H 0.495873 12 H 0.377689 13 H 0.496102 14 H 0.377867 15 H 0.377501 16 H 0.496275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012636 2 C -0.025203 3 C 0.012611 4 C 0.012569 5 C -0.025178 6 C 0.012564 Electronic spatial extent (au): = 585.5373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0003 Z= 0.0565 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6473 YY= -35.5379 ZZ= -35.4721 XY= 0.0040 XZ= -0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7615 YY= 2.3479 ZZ= 2.4136 XY= 0.0040 XZ= -0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0022 ZZZ= 1.1652 XYY= -0.0013 XXY= -0.0023 XXZ= -2.1645 XZZ= -0.0006 YZZ= 0.0021 YYZ= -1.5959 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3781 YYYY= -311.9512 ZZZZ= -93.7909 XXXY= 0.0245 XXXZ= -0.0027 YYYX= -0.0076 YYYZ= -0.0037 ZZZX= -0.0003 ZZZY= 0.0002 XXYY= -115.8687 XXZZ= -75.5344 YYZZ= -68.7157 XXYZ= 0.0051 YYXZ= -0.0002 ZZXY= 0.0116 N-N= 2.288351142478D+02 E-N=-1.000090514602D+03 KE= 2.325259512556D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.742 0.025 133.396 -0.002 -0.009 79.731 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 0.002491799 0.002142946 -0.001154053 2 6 -0.009551575 0.000036466 0.002221973 3 6 0.002421137 -0.002181297 -0.001130841 4 6 -0.002416827 -0.002179398 -0.001119001 5 6 0.009524768 0.000023481 0.002221284 6 6 -0.002492721 0.002159755 -0.001160874 7 1 -0.002874819 0.008269367 -0.003779292 8 1 -0.001032606 0.000002402 -0.010219033 9 1 0.001036469 -0.000014583 -0.010220197 10 1 0.000736977 0.001043554 0.008928187 11 1 0.002902288 0.008260740 -0.003780997 12 1 -0.000737263 0.001039732 0.008927658 13 1 -0.002867057 -0.008264301 -0.003802269 14 1 -0.000753195 -0.001039149 0.008929245 15 1 0.000758974 -0.001032272 0.008931993 16 1 0.002853649 -0.008267445 -0.003793781 ------------------------------------------------------------------- Cartesian Forces: Max 0.010220197 RMS 0.004873770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012971528 RMS 0.003916879 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 --- -0.03076 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02575 Eigenvalues --- 0.02676 0.02730 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05429 Eigenvalues --- 0.05975 0.06115 0.06819 0.07174 0.09800 Eigenvalues --- 0.12171 0.12377 0.17200 0.32735 0.33744 Eigenvalues --- 0.37599 0.37979 0.38528 0.38736 0.38801 Eigenvalues --- 0.38821 0.38838 0.39089 0.40220 0.42264 Eigenvalues --- 0.46053 0.54910 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D44 D34 1 -0.50989 0.50972 0.15712 -0.15706 0.15706 D53 D50 D24 D6 D40 1 -0.15704 0.11685 -0.11660 -0.11653 0.11638 RFO step: Lambda0=1.417003767D-08 Lambda=-4.87155754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02568388 RMS(Int)= 0.00011568 Iteration 2 RMS(Cart)= 0.00009536 RMS(Int)= 0.00004899 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.01294 0.00000 0.02242 0.02241 2.63289 R2 4.04415 0.00527 0.00000 0.08715 0.08725 4.13140 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.03007 0.00896 0.00000 0.02275 0.02275 2.05282 R5 2.61032 0.01297 0.00000 0.02262 0.02262 2.63293 R6 2.03406 0.01025 0.00000 0.02638 0.02638 2.06045 R7 4.04461 0.00530 0.00000 0.08656 0.08665 4.13126 R8 2.02942 0.00945 0.00000 0.02370 0.02370 2.05312 R9 2.03005 0.00897 0.00000 0.02276 0.02276 2.05281 R10 2.61028 0.01296 0.00000 0.02260 0.02260 2.63288 R11 2.03006 0.00897 0.00000 0.02276 0.02276 2.05281 R12 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R13 2.61055 0.01294 0.00000 0.02239 0.02240 2.63294 R14 2.03406 0.01025 0.00000 0.02639 0.02639 2.06045 R15 2.03005 0.00897 0.00000 0.02275 0.02276 2.05281 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R17 4.14417 0.00115 0.00000 0.03925 0.03915 4.18331 R18 4.14192 0.00118 0.00000 0.04063 0.04054 4.18246 A1 1.80422 0.00074 0.00000 0.00570 0.00561 1.80983 A2 2.08815 -0.00007 0.00000 0.00025 0.00016 2.08831 A3 2.07436 0.00007 0.00000 0.00018 0.00018 2.07454 A4 1.76342 0.00087 0.00000 0.01521 0.01517 1.77859 A5 1.59561 -0.00112 0.00000 -0.01211 -0.01202 1.58358 A6 2.00182 -0.00029 0.00000 -0.00553 -0.00548 1.99634 A7 2.12368 0.00029 0.00000 0.00702 0.00698 2.13066 A8 2.04993 -0.00031 0.00000 -0.00486 -0.00486 2.04508 A9 2.05006 -0.00032 0.00000 -0.00499 -0.00498 2.04508 A10 1.80431 0.00073 0.00000 0.00571 0.00562 1.80994 A11 2.08804 -0.00008 0.00000 0.00018 0.00008 2.08812 A12 2.07459 0.00008 0.00000 0.00014 0.00013 2.07472 A13 1.76422 0.00086 0.00000 0.01489 0.01485 1.77907 A14 1.59474 -0.00113 0.00000 -0.01167 -0.01159 1.58315 A15 2.00168 -0.00029 0.00000 -0.00546 -0.00542 1.99626 A16 1.80429 0.00073 0.00000 0.00568 0.00560 1.80988 A17 1.59479 -0.00112 0.00000 -0.01149 -0.01141 1.58338 A18 1.76389 0.00086 0.00000 0.01488 0.01485 1.77874 A19 2.07445 0.00007 0.00000 0.00010 0.00010 2.07455 A20 2.08829 -0.00007 0.00000 0.00012 0.00002 2.08831 A21 2.00171 -0.00029 0.00000 -0.00543 -0.00539 1.99632 A22 2.12369 0.00030 0.00000 0.00705 0.00700 2.13069 A23 2.05001 -0.00032 0.00000 -0.00495 -0.00494 2.04506 A24 2.04991 -0.00031 0.00000 -0.00487 -0.00486 2.04505 A25 1.80452 0.00073 0.00000 0.00549 0.00541 1.80993 A26 1.59526 -0.00112 0.00000 -0.01204 -0.01196 1.58330 A27 1.76356 0.00088 0.00000 0.01538 0.01534 1.77891 A28 2.07462 0.00007 0.00000 0.00014 0.00014 2.07477 A29 2.08788 -0.00008 0.00000 0.00030 0.00020 2.08808 A30 2.00178 -0.00029 0.00000 -0.00555 -0.00551 1.99628 A31 1.54633 0.00112 0.00000 0.01205 0.01196 1.55830 A32 1.54598 0.00112 0.00000 0.01211 0.01203 1.55801 A33 1.54685 0.00113 0.00000 0.01167 0.01159 1.55844 A34 1.54680 0.00112 0.00000 0.01150 0.01141 1.55821 D1 1.13132 -0.00170 0.00000 -0.01605 -0.01604 1.11528 D2 -1.63716 -0.00062 0.00000 -0.00636 -0.00633 -1.64349 D3 3.07221 -0.00013 0.00000 0.00701 0.00698 3.07919 D4 0.30373 0.00094 0.00000 0.01670 0.01668 0.32041 D5 -0.60027 -0.00082 0.00000 -0.00512 -0.00515 -0.60542 D6 2.91444 0.00025 0.00000 0.00457 0.00456 2.91899 D7 -0.00170 0.00001 0.00000 0.00046 0.00046 -0.00124 D8 -2.09869 0.00013 0.00000 0.00288 0.00290 -2.09579 D9 2.16859 0.00058 0.00000 0.00947 0.00956 2.17815 D10 -2.17211 -0.00057 0.00000 -0.00850 -0.00859 -2.18070 D11 2.01408 -0.00045 0.00000 -0.00608 -0.00615 2.00793 D12 -0.00182 0.00000 0.00000 0.00051 0.00051 -0.00131 D13 2.09507 -0.00012 0.00000 -0.00191 -0.00193 2.09314 D14 -0.00192 0.00001 0.00000 0.00052 0.00051 -0.00141 D15 -2.01783 0.00046 0.00000 0.00711 0.00717 -2.01065 D16 1.85329 0.00021 0.00000 -0.00065 -0.00069 1.85259 D17 0.00094 0.00000 0.00000 -0.00025 -0.00025 0.00069 D18 -1.79391 -0.00039 0.00000 -0.01061 -0.01065 -1.80457 D19 -1.12975 0.00170 0.00000 0.01560 0.01559 -1.11415 D20 -3.07163 0.00015 0.00000 -0.00703 -0.00700 -3.07863 D21 0.60095 0.00082 0.00000 0.00518 0.00521 0.60616 D22 1.63871 0.00063 0.00000 0.00594 0.00591 1.64462 D23 -0.30318 -0.00092 0.00000 -0.01670 -0.01668 -0.31986 D24 -2.91378 -0.00025 0.00000 -0.00448 -0.00447 -2.91825 D25 -0.00155 0.00001 0.00000 0.00038 0.00038 -0.00117 D26 2.09509 -0.00012 0.00000 -0.00189 -0.00192 2.09317 D27 -2.17234 -0.00057 0.00000 -0.00831 -0.00839 -2.18073 D28 2.16911 0.00058 0.00000 0.00914 0.00923 2.17833 D29 -2.01744 0.00045 0.00000 0.00687 0.00693 -2.01051 D30 -0.00168 0.00000 0.00000 0.00046 0.00046 -0.00122 D31 -2.09832 0.00013 0.00000 0.00266 0.00268 -2.09564 D32 -0.00169 0.00000 0.00000 0.00039 0.00039 -0.00130 D33 2.01408 -0.00044 0.00000 -0.00602 -0.00609 2.00799 D34 -1.85117 -0.00020 0.00000 -0.00004 0.00000 -1.85117 D35 0.00083 0.00000 0.00000 -0.00019 -0.00019 0.00064 D36 1.79613 0.00038 0.00000 0.01004 0.01008 1.80621 D37 1.13097 -0.00169 0.00000 -0.01578 -0.01576 1.11521 D38 -1.63725 -0.00063 0.00000 -0.00629 -0.00627 -1.64351 D39 -0.59971 -0.00082 0.00000 -0.00554 -0.00557 -0.60528 D40 2.91525 0.00024 0.00000 0.00394 0.00393 2.91918 D41 3.07256 -0.00015 0.00000 0.00681 0.00678 3.07934 D42 0.30434 0.00092 0.00000 0.01629 0.01628 0.32061 D43 0.00083 0.00000 0.00000 -0.00019 -0.00019 0.00064 D44 1.85279 0.00021 0.00000 -0.00027 -0.00031 1.85248 D45 -1.79414 -0.00038 0.00000 -0.01050 -0.01054 -1.80469 D46 -1.12947 0.00169 0.00000 0.01543 0.01542 -1.11405 D47 0.60197 0.00081 0.00000 0.00444 0.00447 0.60644 D48 -3.07062 0.00012 0.00000 -0.00772 -0.00769 -3.07831 D49 1.63877 0.00062 0.00000 0.00593 0.00590 1.64468 D50 -2.91297 -0.00025 0.00000 -0.00506 -0.00505 -2.91801 D51 -0.30237 -0.00095 0.00000 -0.01722 -0.01721 -0.31958 D52 0.00094 0.00000 0.00000 -0.00025 -0.00025 0.00069 D53 -1.85160 -0.00020 0.00000 0.00037 0.00040 -1.85120 D54 1.79578 0.00040 0.00000 0.01033 0.01038 1.80616 D55 -0.00188 0.00000 0.00000 0.00048 0.00048 -0.00139 D56 -0.00165 0.00000 0.00000 0.00036 0.00037 -0.00128 Item Value Threshold Converged? Maximum Force 0.012972 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.081426 0.001800 NO RMS Displacement 0.025694 0.001200 NO Predicted change in Energy=-2.513906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092109 1.219768 0.177108 2 6 0 -1.423059 0.001273 -0.411901 3 6 0 -1.094154 -1.218322 0.176030 4 6 0 1.092016 -1.219751 0.177226 5 6 0 1.423080 -0.001285 -0.411771 6 6 0 1.094134 1.218361 0.176045 7 1 0 -1.315906 2.146767 -0.343447 8 1 0 -1.609930 0.001910 -1.486110 9 1 0 1.610058 -0.001964 -1.485962 10 1 0 1.108293 1.299402 1.259225 11 1 0 1.318952 2.144332 -0.345911 12 1 0 -1.105420 1.299300 1.260417 13 1 0 -1.319121 -2.144361 -0.345740 14 1 0 -1.108221 -1.299182 1.259223 15 1 0 1.105039 -1.299224 1.260539 16 1 0 1.315992 -2.146780 -0.343199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.438091 1.393288 0.000000 4 C 3.274393 2.857196 2.186171 0.000000 5 C 2.857257 2.846140 2.857124 1.393263 0.000000 6 C 2.186243 2.857139 3.275062 2.438113 1.393294 7 H 1.086458 2.149259 3.412163 4.171646 3.481499 8 H 2.125467 1.090342 2.125488 3.399949 3.217664 9 H 3.400020 3.217672 3.399192 2.125457 1.090343 10 H 2.453382 3.299324 3.516108 2.741736 2.140818 11 H 2.634688 3.480758 4.171684 3.412071 2.149151 12 H 1.086306 2.140657 2.741248 3.513922 3.298643 13 H 3.412077 2.149169 1.086463 2.634764 3.480920 14 H 2.741595 2.140786 1.086299 2.453176 3.299128 15 H 3.513773 3.298428 2.453397 1.086303 2.140659 16 H 4.171728 3.481559 2.634471 1.086458 2.149261 6 7 8 9 10 6 C 0.000000 7 H 2.634407 0.000000 8 H 3.399187 2.447967 0.000000 9 H 2.125474 3.805740 3.219990 0.000000 10 H 1.086299 3.027098 4.075424 3.079184 0.000000 11 H 1.086464 2.634860 3.803731 2.447661 1.826129 12 H 2.453661 1.826166 3.079149 4.075501 2.213713 13 H 4.171805 4.291130 2.447753 3.803953 4.508631 14 H 3.515917 3.806081 3.079190 4.075274 3.415491 15 H 2.741256 4.506507 4.075302 3.079155 2.598629 16 H 3.412186 5.036014 3.805802 2.447982 3.806189 11 12 13 14 15 11 H 0.000000 12 H 3.028523 0.000000 13 H 5.035108 3.805812 0.000000 14 H 4.508372 2.598484 1.826120 0.000000 15 H 3.805854 3.411518 3.028356 2.213260 0.000000 16 H 4.291114 4.506694 2.635115 3.027043 1.826152 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 -1.092281 1.219587 0.177424 2 6 0 -1.423041 0.001041 -0.411585 3 6 0 -1.093946 -1.218503 0.176346 4 6 0 1.092224 -1.219591 0.177542 5 6 0 1.423098 -0.001073 -0.411455 6 6 0 1.093962 1.218522 0.176361 7 1 0 -1.316223 2.146552 -0.343130 8 1 0 -1.609912 0.001649 -1.485794 9 1 0 1.610076 -0.001723 -1.485646 10 1 0 1.108108 1.299565 1.259541 11 1 0 1.318635 2.144528 -0.345595 12 1 0 -1.105605 1.299117 1.260733 13 1 0 -1.318769 -2.144577 -0.345424 14 1 0 -1.108001 -1.299365 1.259540 15 1 0 1.105259 -1.299062 1.260855 16 1 0 1.316344 -2.146585 -0.342883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493425 3.6096692 2.2991382 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7148113977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-8596.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000001 -0.000080 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543054040 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0101 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 -0.000282832 0.000038125 -0.000240315 2 6 -0.000824761 0.000001877 0.000436779 3 6 -0.000284267 -0.000042809 -0.000235020 4 6 0.000285842 -0.000042653 -0.000230740 5 6 0.000820440 0.000007713 0.000433461 6 6 0.000281916 0.000040200 -0.000241730 7 1 -0.000277103 0.000374170 -0.000108914 8 1 0.000024962 0.000000028 -0.000522998 9 1 -0.000025036 -0.000001815 -0.000523160 10 1 0.000176236 0.000048135 0.000388340 11 1 0.000280910 0.000377282 -0.000101504 12 1 -0.000178928 0.000060405 0.000387528 13 1 -0.000272781 -0.000377287 -0.000106360 14 1 -0.000187848 -0.000049594 0.000387859 15 1 0.000191419 -0.000059715 0.000388702 16 1 0.000271831 -0.000374060 -0.000111928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824761 RMS 0.000306119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870420 RMS 0.000221396 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 --- -0.03076 0.00197 0.00563 0.00817 0.01046 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02575 Eigenvalues --- 0.02676 0.02735 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04584 0.05258 0.05327 0.05415 Eigenvalues --- 0.05974 0.06091 0.06818 0.06964 0.09799 Eigenvalues --- 0.12171 0.12376 0.17164 0.32734 0.33743 Eigenvalues --- 0.37599 0.37850 0.38526 0.38736 0.38801 Eigenvalues --- 0.38803 0.38821 0.38881 0.40219 0.42260 Eigenvalues --- 0.46050 0.54624 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D34 D53 1 0.51176 -0.51155 -0.15641 -0.15635 0.15634 D44 D50 D24 D6 D40 1 0.15634 -0.11679 0.11653 0.11647 -0.11631 RFO step: Lambda0=7.478951139D-11 Lambda=-6.52417260D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509721 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00052 0.00000 0.00018 0.00018 2.63307 R2 4.13140 0.00087 0.00000 0.03078 0.03078 4.16218 R3 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R4 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R5 2.63293 0.00053 0.00000 0.00015 0.00015 2.63308 R6 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R7 4.13126 0.00087 0.00000 0.03091 0.03091 4.16218 R8 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R10 2.63288 0.00053 0.00000 0.00019 0.00019 2.63307 R11 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R12 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R13 2.63294 0.00052 0.00000 0.00014 0.00014 2.63308 R14 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R16 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R17 4.18331 0.00027 0.00000 0.01904 0.01904 4.20236 R18 4.18246 0.00028 0.00000 0.01979 0.01979 4.20225 A1 1.80983 0.00010 0.00000 -0.00277 -0.00277 1.80706 A2 2.08831 -0.00002 0.00000 0.00107 0.00106 2.08937 A3 2.07454 0.00000 0.00000 0.00103 0.00102 2.07556 A4 1.77859 0.00013 0.00000 0.00078 0.00078 1.77938 A5 1.58358 -0.00015 0.00000 -0.00298 -0.00298 1.58060 A6 1.99634 -0.00002 0.00000 0.00048 0.00047 1.99681 A7 2.13066 0.00001 0.00000 0.00291 0.00291 2.13356 A8 2.04508 -0.00002 0.00000 -0.00058 -0.00058 2.04449 A9 2.04508 -0.00002 0.00000 -0.00058 -0.00059 2.04449 A10 1.80994 0.00010 0.00000 -0.00287 -0.00286 1.80707 A11 2.08812 -0.00002 0.00000 0.00123 0.00123 2.08935 A12 2.07472 0.00000 0.00000 0.00087 0.00086 2.07559 A13 1.77907 0.00013 0.00000 0.00040 0.00040 1.77947 A14 1.58315 -0.00015 0.00000 -0.00262 -0.00262 1.58053 A15 1.99626 -0.00002 0.00000 0.00053 0.00053 1.99680 A16 1.80988 0.00010 0.00000 -0.00282 -0.00281 1.80707 A17 1.58338 -0.00015 0.00000 -0.00281 -0.00281 1.58057 A18 1.77874 0.00013 0.00000 0.00065 0.00065 1.77939 A19 2.07455 0.00000 0.00000 0.00102 0.00101 2.07556 A20 2.08831 -0.00002 0.00000 0.00106 0.00106 2.08937 A21 1.99632 -0.00002 0.00000 0.00050 0.00049 1.99681 A22 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A23 2.04506 -0.00002 0.00000 -0.00057 -0.00057 2.04449 A24 2.04505 -0.00002 0.00000 -0.00055 -0.00056 2.04449 A25 1.80993 0.00009 0.00000 -0.00286 -0.00285 1.80707 A26 1.58330 -0.00015 0.00000 -0.00275 -0.00275 1.58055 A27 1.77891 0.00013 0.00000 0.00055 0.00055 1.77945 A28 2.07477 0.00000 0.00000 0.00083 0.00082 2.07559 A29 2.08808 -0.00002 0.00000 0.00127 0.00126 2.08935 A30 1.99628 -0.00002 0.00000 0.00052 0.00052 1.99680 A31 1.55830 0.00015 0.00000 0.00275 0.00275 1.56104 A32 1.55801 0.00015 0.00000 0.00298 0.00298 1.56099 A33 1.55844 0.00015 0.00000 0.00262 0.00262 1.56106 A34 1.55821 0.00015 0.00000 0.00281 0.00281 1.56102 D1 1.11528 -0.00021 0.00000 0.00385 0.00386 1.11914 D2 -1.64349 -0.00008 0.00000 -0.00113 -0.00113 -1.64462 D3 3.07919 0.00002 0.00000 0.00338 0.00338 3.08257 D4 0.32041 0.00014 0.00000 -0.00160 -0.00160 0.31882 D5 -0.60542 -0.00009 0.00000 0.00871 0.00871 -0.59671 D6 2.91899 0.00004 0.00000 0.00372 0.00372 2.92271 D7 -0.00124 0.00000 0.00000 0.00102 0.00102 -0.00022 D8 -2.09579 0.00003 0.00000 0.00140 0.00139 -2.09440 D9 2.17815 0.00008 0.00000 0.00146 0.00145 2.17960 D10 -2.18070 -0.00007 0.00000 0.00067 0.00067 -2.18003 D11 2.00793 -0.00004 0.00000 0.00104 0.00104 2.00897 D12 -0.00131 0.00000 0.00000 0.00110 0.00110 -0.00021 D13 2.09314 -0.00003 0.00000 0.00080 0.00081 2.09395 D14 -0.00141 0.00000 0.00000 0.00118 0.00118 -0.00023 D15 -2.01065 0.00005 0.00000 0.00124 0.00124 -2.00941 D16 1.85259 0.00002 0.00000 -0.00532 -0.00532 1.84727 D17 0.00069 0.00000 0.00000 -0.00058 -0.00058 0.00011 D18 -1.80457 -0.00008 0.00000 -0.00010 -0.00010 -1.80467 D19 -1.11415 0.00021 0.00000 -0.00478 -0.00478 -1.11893 D20 -3.07863 -0.00001 0.00000 -0.00385 -0.00385 -3.08248 D21 0.60616 0.00009 0.00000 -0.00931 -0.00932 0.59684 D22 1.64462 0.00008 0.00000 0.00020 0.00020 1.64482 D23 -0.31986 -0.00014 0.00000 0.00114 0.00114 -0.31872 D24 -2.91825 -0.00004 0.00000 -0.00433 -0.00433 -2.92258 D25 -0.00117 0.00000 0.00000 0.00096 0.00096 -0.00021 D26 2.09317 -0.00003 0.00000 0.00078 0.00078 2.09395 D27 -2.18073 -0.00007 0.00000 0.00069 0.00070 -2.18003 D28 2.17833 0.00007 0.00000 0.00129 0.00129 2.17962 D29 -2.01051 0.00005 0.00000 0.00111 0.00111 -2.00940 D30 -0.00122 0.00000 0.00000 0.00102 0.00102 -0.00020 D31 -2.09564 0.00003 0.00000 0.00126 0.00125 -2.09439 D32 -0.00130 0.00000 0.00000 0.00107 0.00107 -0.00022 D33 2.00799 -0.00004 0.00000 0.00099 0.00098 2.00898 D34 -1.85117 -0.00003 0.00000 0.00415 0.00415 -1.84702 D35 0.00064 0.00000 0.00000 -0.00053 -0.00053 0.00011 D36 1.80621 0.00007 0.00000 -0.00125 -0.00125 1.80496 D37 1.11521 -0.00021 0.00000 0.00392 0.00392 1.11913 D38 -1.64351 -0.00008 0.00000 -0.00111 -0.00111 -1.64462 D39 -0.60528 -0.00009 0.00000 0.00859 0.00859 -0.59669 D40 2.91918 0.00004 0.00000 0.00356 0.00357 2.92274 D41 3.07934 0.00001 0.00000 0.00325 0.00325 3.08259 D42 0.32061 0.00014 0.00000 -0.00178 -0.00178 0.31883 D43 0.00064 0.00000 0.00000 -0.00053 -0.00053 0.00011 D44 1.85248 0.00002 0.00000 -0.00523 -0.00522 1.84726 D45 -1.80469 -0.00007 0.00000 0.00001 0.00001 -1.80468 D46 -1.11405 0.00021 0.00000 -0.00487 -0.00487 -1.11892 D47 0.60644 0.00009 0.00000 -0.00956 -0.00956 0.59688 D48 -3.07831 -0.00002 0.00000 -0.00414 -0.00414 -3.08245 D49 1.64468 0.00008 0.00000 0.00015 0.00015 1.64483 D50 -2.91801 -0.00004 0.00000 -0.00454 -0.00454 -2.92255 D51 -0.31958 -0.00015 0.00000 0.00088 0.00088 -0.31870 D52 0.00069 0.00000 0.00000 -0.00058 -0.00058 0.00011 D53 -1.85120 -0.00002 0.00000 0.00417 0.00417 -1.84703 D54 1.80616 0.00007 0.00000 -0.00120 -0.00120 1.80495 D55 -0.00139 0.00000 0.00000 0.00116 0.00116 -0.00023 D56 -0.00128 0.00000 0.00000 0.00106 0.00106 -0.00022 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.017249 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-3.273371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100306 1.220967 0.176645 2 6 0 -1.427429 0.001160 -0.412012 3 6 0 -1.102277 -1.219234 0.176535 4 6 0 1.100251 -1.220927 0.176814 5 6 0 1.427421 -0.001164 -0.411906 6 6 0 1.102223 1.219275 0.176523 7 1 0 -1.324715 2.148114 -0.344573 8 1 0 -1.613629 0.001360 -1.487158 9 1 0 1.613703 -0.001446 -1.487038 10 1 0 1.112947 1.299680 1.260378 11 1 0 1.328079 2.145953 -0.344907 12 1 0 -1.110843 1.301136 1.260520 13 1 0 -1.328116 -2.145953 -0.344828 14 1 0 -1.113056 -1.299548 1.260396 15 1 0 1.110677 -1.301016 1.260695 16 1 0 1.324713 -2.148114 -0.344312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393361 0.000000 3 C 2.440201 1.393368 0.000000 4 C 3.287141 2.868689 2.202528 0.000000 5 C 2.868694 2.854850 2.868681 1.393361 0.000000 6 C 2.202531 2.868678 3.287270 2.440203 1.393368 7 H 1.087028 2.150467 3.414683 4.183628 3.492590 8 H 2.125836 1.091150 2.125842 3.409976 3.225548 9 H 3.409983 3.225549 3.409843 2.125835 1.091150 10 H 2.465596 3.307045 3.525175 2.743671 2.141874 11 H 2.650410 3.492486 4.183660 3.414671 2.150458 12 H 1.086886 2.141851 2.743603 3.524792 3.306929 13 H 3.414671 2.150459 1.087029 2.650424 3.492507 14 H 2.743660 2.141874 1.086886 2.465574 3.307026 15 H 3.524770 3.306901 2.465615 1.086886 2.141854 16 H 4.183637 3.492599 2.650355 1.087028 2.150467 6 7 8 9 10 6 C 0.000000 7 H 2.650342 0.000000 8 H 3.409839 2.448984 0.000000 9 H 2.125842 3.815775 3.227333 0.000000 10 H 1.086886 3.039392 4.082745 3.080905 0.000000 11 H 1.087029 2.652796 3.815450 2.448952 1.827402 12 H 2.465647 1.827413 3.080900 4.082762 2.223791 13 H 4.183672 4.294068 2.448957 3.815476 4.517506 14 H 3.525154 3.808818 3.080907 4.082730 3.422144 15 H 2.743604 4.517136 4.082735 3.080902 2.600697 16 H 3.414685 5.047479 3.815782 2.448984 3.808826 11 12 13 14 15 11 H 0.000000 12 H 3.039647 0.000000 13 H 5.047359 3.808776 0.000000 14 H 4.517478 2.600684 1.827402 0.000000 15 H 3.808781 3.421453 3.039627 2.223733 0.000000 16 H 4.294068 4.517161 2.652830 3.039386 1.827412 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 -1.101103 1.220217 0.176976 2 6 0 -1.427408 0.000192 -0.411681 3 6 0 -1.101441 -1.219984 0.176866 4 6 0 1.101088 -1.220205 0.177145 5 6 0 1.427442 -0.000223 -0.411575 6 6 0 1.101428 1.219998 0.176854 7 1 0 -1.326132 2.147214 -0.344242 8 1 0 -1.613609 0.000267 -1.486827 9 1 0 1.613724 -0.000380 -1.486707 10 1 0 1.112098 1.300411 1.260709 11 1 0 1.326664 2.146827 -0.344576 12 1 0 -1.111693 1.300379 1.260851 13 1 0 -1.326660 -2.146855 -0.344497 14 1 0 -1.112166 -1.300306 1.260727 15 1 0 1.111567 -1.300286 1.261027 16 1 0 1.326170 -2.147240 -0.343980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424731 3.5754890 2.2837406 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2404449445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-8596.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 -0.000257 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091710 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0102 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 -0.000095842 -0.000012021 -0.000005753 2 6 -0.000123712 -0.000002886 0.000005906 3 6 -0.000097458 0.000015034 -0.000003933 4 6 0.000096694 0.000012507 -0.000005401 5 6 0.000123106 0.000001713 0.000005556 6 6 0.000096573 -0.000014413 -0.000003928 7 1 -0.000029891 -0.000022808 0.000014900 8 1 0.000008205 -0.000000037 0.000013060 9 1 -0.000008195 -0.000000031 0.000013107 10 1 0.000028382 -0.000000608 -0.000019476 11 1 0.000029560 -0.000022663 0.000014995 12 1 -0.000028942 0.000001385 -0.000019339 13 1 -0.000028617 0.000022597 0.000014639 14 1 -0.000029790 0.000000662 -0.000019706 15 1 0.000030651 -0.000001196 -0.000019250 16 1 0.000029275 0.000022766 0.000014625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123712 RMS 0.000040970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167764 RMS 0.000029683 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03076 0.00198 0.00563 0.00751 0.01044 Eigenvalues --- 0.01100 0.01242 0.01540 0.02303 0.02575 Eigenvalues --- 0.02676 0.02708 0.02813 0.02825 0.03105 Eigenvalues --- 0.04172 0.04584 0.05258 0.05327 0.05361 Eigenvalues --- 0.05974 0.06029 0.06718 0.06818 0.09799 Eigenvalues --- 0.12171 0.12377 0.17083 0.32733 0.33742 Eigenvalues --- 0.37599 0.37855 0.38524 0.38736 0.38801 Eigenvalues --- 0.38805 0.38821 0.38883 0.40219 0.42259 Eigenvalues --- 0.46050 0.54624 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D34 D53 1 0.51156 -0.51143 -0.15663 -0.15659 0.15658 D44 D50 D24 D6 D40 1 0.15656 -0.11696 0.11672 0.11665 -0.11649 RFO step: Lambda0=1.588713536D-12 Lambda=-2.61166050D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120224 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R2 4.16218 0.00017 0.00000 0.00770 0.00770 4.16988 R3 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R5 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R6 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16218 0.00017 0.00000 0.00771 0.00771 4.16988 R8 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R14 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20236 0.00004 0.00000 0.00403 0.00403 4.20638 R18 4.20225 0.00005 0.00000 0.00414 0.00414 4.20638 A1 1.80706 0.00003 0.00000 -0.00072 -0.00072 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07556 0.00000 0.00000 0.00032 0.00032 2.07588 A4 1.77938 0.00002 0.00000 0.00005 0.00005 1.77943 A5 1.58060 -0.00003 0.00000 -0.00092 -0.00092 1.57968 A6 1.99681 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13356 -0.00005 0.00000 0.00045 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00008 2.04458 A10 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A11 2.08935 -0.00002 0.00000 0.00023 0.00023 2.08958 A12 2.07559 0.00000 0.00000 0.00029 0.00029 2.07588 A13 1.77947 0.00002 0.00000 -0.00004 -0.00004 1.77943 A14 1.58053 -0.00003 0.00000 -0.00085 -0.00085 1.57968 A15 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A16 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A17 1.58057 -0.00003 0.00000 -0.00089 -0.00089 1.57968 A18 1.77939 0.00002 0.00000 0.00003 0.00003 1.77943 A19 2.07556 0.00000 0.00000 0.00032 0.00032 2.07588 A20 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99681 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A26 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A27 1.77945 0.00002 0.00000 -0.00003 -0.00003 1.77943 A28 2.07559 0.00000 0.00000 0.00029 0.00029 2.07588 A29 2.08935 -0.00002 0.00000 0.00024 0.00024 2.08958 A30 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A31 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A32 1.56099 0.00003 0.00000 0.00092 0.00092 1.56191 A33 1.56106 0.00003 0.00000 0.00085 0.00085 1.56191 A34 1.56102 0.00003 0.00000 0.00089 0.00089 1.56191 D1 1.11914 -0.00003 0.00000 0.00118 0.00118 1.12032 D2 -1.64462 -0.00002 0.00000 -0.00070 -0.00070 -1.64532 D3 3.08257 0.00001 0.00000 0.00083 0.00083 3.08340 D4 0.31882 0.00002 0.00000 -0.00105 -0.00105 0.31776 D5 -0.59671 -0.00002 0.00000 0.00260 0.00260 -0.59411 D6 2.92271 0.00000 0.00000 0.00072 0.00072 2.92343 D7 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D8 -2.09440 0.00000 0.00000 0.00028 0.00027 -2.09413 D9 2.17960 0.00001 0.00000 0.00016 0.00016 2.17977 D10 -2.18003 0.00000 0.00000 0.00027 0.00027 -2.17976 D11 2.00897 0.00000 0.00000 0.00033 0.00033 2.00930 D12 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00001 D13 2.09395 0.00000 0.00000 0.00019 0.00019 2.09414 D14 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00001 D15 -2.00941 0.00000 0.00000 0.00013 0.00013 -2.00929 D16 1.84727 0.00002 0.00000 -0.00143 -0.00143 1.84585 D17 0.00011 0.00000 0.00000 -0.00012 -0.00012 0.00000 D18 -1.80467 -0.00001 0.00000 0.00023 0.00023 -1.80444 D19 -1.11893 0.00003 0.00000 -0.00139 -0.00139 -1.12032 D20 -3.08248 -0.00001 0.00000 -0.00093 -0.00093 -3.08341 D21 0.59684 0.00002 0.00000 -0.00273 -0.00273 0.59411 D22 1.64482 0.00002 0.00000 0.00049 0.00049 1.64532 D23 -0.31872 -0.00002 0.00000 0.00095 0.00096 -0.31777 D24 -2.92258 0.00000 0.00000 -0.00085 -0.00085 -2.92344 D25 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00000 D26 2.09395 0.00000 0.00000 0.00018 0.00018 2.09414 D27 -2.18003 0.00000 0.00000 0.00028 0.00028 -2.17976 D28 2.17962 0.00001 0.00000 0.00015 0.00015 2.17977 D29 -2.00940 0.00000 0.00000 0.00011 0.00011 -2.00929 D30 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D31 -2.09439 0.00000 0.00000 0.00026 0.00026 -2.09413 D32 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D33 2.00898 0.00000 0.00000 0.00032 0.00032 2.00930 D34 -1.84702 -0.00002 0.00000 0.00117 0.00117 -1.84585 D35 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D36 1.80496 0.00001 0.00000 -0.00052 -0.00052 1.80444 D37 1.11913 -0.00003 0.00000 0.00119 0.00119 1.12032 D38 -1.64462 -0.00002 0.00000 -0.00070 -0.00070 -1.64532 D39 -0.59669 -0.00002 0.00000 0.00258 0.00258 -0.59411 D40 2.92274 0.00000 0.00000 0.00069 0.00069 2.92343 D41 3.08259 0.00001 0.00000 0.00082 0.00082 3.08340 D42 0.31883 0.00002 0.00000 -0.00107 -0.00107 0.31776 D43 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D44 1.84726 0.00002 0.00000 -0.00141 -0.00141 1.84584 D45 -1.80468 -0.00001 0.00000 0.00023 0.00023 -1.80444 D46 -1.11892 0.00003 0.00000 -0.00140 -0.00140 -1.12032 D47 0.59688 0.00002 0.00000 -0.00277 -0.00277 0.59411 D48 -3.08245 -0.00001 0.00000 -0.00096 -0.00096 -3.08341 D49 1.64483 0.00002 0.00000 0.00049 0.00049 1.64532 D50 -2.92255 0.00000 0.00000 -0.00088 -0.00088 -2.92344 D51 -0.31870 -0.00002 0.00000 0.00093 0.00093 -0.31777 D52 0.00011 0.00000 0.00000 -0.00012 -0.00012 0.00000 D53 -1.84703 -0.00002 0.00000 0.00118 0.00118 -1.84585 D54 1.80495 0.00001 0.00000 -0.00051 -0.00051 1.80444 D55 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00001 D56 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003908 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.305830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102357 1.221041 0.176565 2 6 0 -1.428454 0.001138 -0.412160 3 6 0 -1.104304 -1.219237 0.176663 4 6 0 1.102303 -1.221000 0.176740 5 6 0 1.428442 -0.001142 -0.412056 6 6 0 1.104249 1.219278 0.176650 7 1 0 -1.326733 2.148121 -0.344708 8 1 0 -1.614892 0.001243 -1.487252 9 1 0 1.614958 -0.001331 -1.487134 10 1 0 1.113929 1.299395 1.260503 11 1 0 1.330147 2.146001 -0.344600 12 1 0 -1.111992 1.301179 1.260416 13 1 0 -1.330164 -2.146000 -0.344531 14 1 0 -1.114063 -1.299269 1.260522 15 1 0 1.111858 -1.301055 1.260599 16 1 0 1.326717 -2.148120 -0.344445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289998 2.871438 2.206607 0.000000 5 C 2.871436 2.856897 2.871437 1.393234 0.000000 6 C 2.206606 2.871436 3.289994 2.440279 1.393234 7 H 1.086990 2.150449 3.414733 4.186060 3.494976 8 H 2.125767 1.091138 2.125767 3.412608 3.227683 9 H 3.412607 3.227682 3.412609 2.125767 1.091138 10 H 2.468397 3.308623 3.526864 2.743550 2.141908 11 H 2.654098 3.494980 4.186059 3.414733 2.150450 12 H 1.086853 2.141908 2.743552 3.526874 3.308626 13 H 3.414733 2.150450 1.086990 2.654099 3.494980 14 H 2.743550 2.141908 1.086853 2.468398 3.308623 15 H 3.526875 3.308628 2.468398 1.086853 2.141908 16 H 4.186059 3.494976 2.654099 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412610 2.448985 0.000000 9 H 2.125767 3.818223 3.229851 0.000000 10 H 1.086853 3.042017 4.084338 3.080978 0.000000 11 H 1.086990 2.656881 3.818232 2.448986 1.827525 12 H 2.468396 1.827525 3.080978 4.084338 2.225921 13 H 4.186059 4.294122 2.448986 3.818231 4.518901 14 H 3.526864 3.808739 3.080978 4.084338 3.423011 15 H 2.743552 4.518910 4.084340 3.080978 2.600450 16 H 3.414733 5.049602 3.818223 2.448984 3.808739 11 12 13 14 15 11 H 0.000000 12 H 3.042013 0.000000 13 H 5.049607 3.808740 0.000000 14 H 4.518901 2.600450 1.827525 0.000000 15 H 3.808740 3.423029 3.042014 2.225922 0.000000 16 H 4.294122 4.518910 2.656882 3.042018 1.827525 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 -1.103315 1.220142 0.176917 2 6 0 -1.428434 -0.000022 -0.411808 3 6 0 -1.103304 -1.220136 0.177016 4 6 0 1.103303 -1.220129 0.177093 5 6 0 1.428463 -0.000010 -0.411703 6 6 0 1.103291 1.220150 0.177003 7 1 0 -1.328435 2.147042 -0.344355 8 1 0 -1.614871 -0.000066 -1.486900 9 1 0 1.614979 -0.000048 -1.486782 10 1 0 1.112907 1.300275 1.260856 11 1 0 1.328446 2.147054 -0.344247 12 1 0 -1.113015 1.300273 1.260769 13 1 0 -1.328421 -2.147080 -0.344179 14 1 0 -1.112999 -1.300177 1.260875 15 1 0 1.112923 -1.300176 1.260951 16 1 0 1.328461 -2.147068 -0.344092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421805 3.5671779 2.2803481 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1463938784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-8596.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0102 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 -0.000005011 0.000001008 0.000003136 2 6 -0.000007889 -0.000000369 -0.000008583 3 6 -0.000005386 -0.000000586 0.000003162 4 6 0.000005098 -0.000000883 0.000003009 5 6 0.000007921 0.000000043 -0.000008568 6 6 0.000005247 0.000000807 0.000003269 7 1 -0.000000109 -0.000006278 0.000003183 8 1 0.000001671 -0.000000018 0.000008924 9 1 -0.000001675 0.000000020 0.000008918 10 1 0.000001039 -0.000000594 -0.000006512 11 1 -0.000000036 -0.000006272 0.000003084 12 1 -0.000000981 -0.000000631 -0.000006404 13 1 0.000000044 0.000006266 0.000003132 14 1 -0.000000981 0.000000611 -0.000006528 15 1 0.000000964 0.000000621 -0.000006427 16 1 0.000000085 0.000006257 0.000003204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008924 RMS 0.000004464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009076 RMS 0.000002880 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03076 0.00199 0.00563 0.00747 0.01043 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02575 Eigenvalues --- 0.02676 0.02707 0.02813 0.02825 0.03105 Eigenvalues --- 0.04172 0.04584 0.05258 0.05327 0.05368 Eigenvalues --- 0.05974 0.06039 0.06745 0.06818 0.09799 Eigenvalues --- 0.12171 0.12377 0.17088 0.32733 0.33742 Eigenvalues --- 0.37599 0.37846 0.38524 0.38736 0.38793 Eigenvalues --- 0.38801 0.38821 0.38872 0.40219 0.42259 Eigenvalues --- 0.46049 0.54606 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D34 D44 1 0.51143 -0.51141 -0.15671 -0.15668 0.15665 D53 D50 D24 D6 D40 1 0.15665 -0.11701 0.11678 0.11670 -0.11655 RFO step: Lambda0=1.184226328D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59398 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17975 D28 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08340 0.00000 0.00000 0.00004 0.00004 3.08344 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31771 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84584 0.00000 0.00000 -0.00005 -0.00005 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59398 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92344 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.425817D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1896 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.27 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2064 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5002 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8908 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9852 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1237 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7591 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0002 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.387 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1898 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6663 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.04 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2697 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2067 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5005 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0003 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9852 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8908 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1237 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0004 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0003 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1244 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7595 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0002 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3867 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1896 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.27 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0402 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5003 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6659 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0002 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7591 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.387 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1899 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0399 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6663 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2068 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0002 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7595 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3867 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0003 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102357 1.221041 0.176565 2 6 0 -1.428454 0.001138 -0.412160 3 6 0 -1.104304 -1.219237 0.176663 4 6 0 1.102303 -1.221000 0.176740 5 6 0 1.428442 -0.001142 -0.412056 6 6 0 1.104249 1.219278 0.176650 7 1 0 -1.326733 2.148121 -0.344708 8 1 0 -1.614892 0.001243 -1.487252 9 1 0 1.614958 -0.001331 -1.487134 10 1 0 1.113929 1.299395 1.260503 11 1 0 1.330147 2.146001 -0.344600 12 1 0 -1.111992 1.301179 1.260416 13 1 0 -1.330164 -2.146000 -0.344531 14 1 0 -1.114063 -1.299269 1.260522 15 1 0 1.111858 -1.301055 1.260599 16 1 0 1.326717 -2.148120 -0.344445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289998 2.871438 2.206607 0.000000 5 C 2.871436 2.856897 2.871437 1.393234 0.000000 6 C 2.206606 2.871436 3.289994 2.440279 1.393234 7 H 1.086990 2.150449 3.414733 4.186060 3.494976 8 H 2.125767 1.091138 2.125767 3.412608 3.227683 9 H 3.412607 3.227682 3.412609 2.125767 1.091138 10 H 2.468397 3.308623 3.526864 2.743550 2.141908 11 H 2.654098 3.494980 4.186059 3.414733 2.150450 12 H 1.086853 2.141908 2.743552 3.526874 3.308626 13 H 3.414733 2.150450 1.086990 2.654099 3.494980 14 H 2.743550 2.141908 1.086853 2.468398 3.308623 15 H 3.526875 3.308628 2.468398 1.086853 2.141908 16 H 4.186059 3.494976 2.654099 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412610 2.448985 0.000000 9 H 2.125767 3.818223 3.229851 0.000000 10 H 1.086853 3.042017 4.084338 3.080978 0.000000 11 H 1.086990 2.656881 3.818232 2.448986 1.827525 12 H 2.468396 1.827525 3.080978 4.084338 2.225921 13 H 4.186059 4.294122 2.448986 3.818231 4.518901 14 H 3.526864 3.808739 3.080978 4.084338 3.423011 15 H 2.743552 4.518910 4.084340 3.080978 2.600450 16 H 3.414733 5.049602 3.818223 2.448984 3.808739 11 12 13 14 15 11 H 0.000000 12 H 3.042013 0.000000 13 H 5.049607 3.808740 0.000000 14 H 4.518901 2.600450 1.827525 0.000000 15 H 3.808740 3.423029 3.042014 2.225922 0.000000 16 H 4.294122 4.518910 2.656882 3.042018 1.827525 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 -1.103315 1.220142 0.176917 2 6 0 -1.428434 -0.000022 -0.411808 3 6 0 -1.103304 -1.220136 0.177016 4 6 0 1.103303 -1.220129 0.177093 5 6 0 1.428463 -0.000010 -0.411703 6 6 0 1.103291 1.220150 0.177003 7 1 0 -1.328435 2.147042 -0.344355 8 1 0 -1.614871 -0.000066 -1.486900 9 1 0 1.614979 -0.000048 -1.486782 10 1 0 1.112907 1.300275 1.260856 11 1 0 1.328446 2.147054 -0.344247 12 1 0 -1.113015 1.300273 1.260769 13 1 0 -1.328421 -2.147080 -0.344179 14 1 0 -1.112999 -1.300177 1.260875 15 1 0 1.112923 -1.300176 1.260951 16 1 0 1.328461 -2.147068 -0.344092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421805 3.5671779 2.2803481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17969 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723802 0.566544 -0.023316 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107710 -0.023317 -0.021191 4 C -0.021191 -0.023316 0.107710 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338318 4 C -0.338319 5 C -0.020188 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048435 Electronic spatial extent (au): = 605.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0002 ZZZ= 1.2144 XYY= 0.0001 XXY= -0.0001 XXZ= -2.5294 XZZ= -0.0002 YZZ= 0.0002 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1288 YYYY= -319.1254 ZZZZ= -94.8292 XXXY= -0.0002 XXXZ= -0.0073 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= -0.0052 ZZZY= 0.0045 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0016 YYXZ= -0.0018 ZZXY= 0.0000 N-N= 2.251463938784D+02 E-N=-9.924401769177D+02 KE= 2.321693620859D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RB3LYP|6-31G(d)|C6H10|AMS111|26-N ov-2013|0||# opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity genchk| |Boat TS ReOpt||0,1|C,-1.102356617,1.2210411238,0.1765645101|C,-1.4284 54188,0.0011379511,-0.4121602802|C,-1.1043041228,-1.2192368313,0.17666 34374|C,1.1023026001,-1.2210000132,0.1767399654|C,1.4284419996,-0.0011 420989,-0.4120556103|C,1.1042487927,1.219278041,0.1766499301|H,-1.3267 330491,2.1481207652,-0.3447079633|H,-1.6148918069,0.0012432898,-1.4872 523608|H,1.6149577539,-0.0013306262,-1.4871341653|H,1.1139287094,1.299 3948005,1.2605032555|H,1.3301473265,2.1460006614,-0.344599853|H,-1.111 9918231,1.3011793145,1.2604164403|H,-1.3301643984,-2.1459997326,-0.344 5313655|H,-1.1140633314,-1.2992694684,1.2605222714|H,1.1118583842,-1.3 010545299,1.2605988151|H,1.3267167704,-2.1481196469,-0.3444450268||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=4.132e-009|RMSF=4 .464e-006|Dipole=-0.0000007,0.0000013,0.0241263|Quadrupole=-3.4172044, 1.7245724,1.692632,0.004108,-0.000187,-0.0000007|PG=C01 [X(C6H10)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 21:00:53 2013.