Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040569/Gau-54515.inp" -scrdir="/home/scan-user-1/run/10040569/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 54516. 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: ES64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.469255.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -1.44098 -0.80799 -0.25342 H -1.83043 -1.42522 0.54551 H -1.16039 -1.35855 -1.14223 C -1.56232 0.54075 -0.25083 H -1.39517 1.13274 -1.14247 H -2.06947 1.07231 0.5447 C 0.28433 1.45475 0.5202 H -0.0682 1.01974 1.44965 H 0.06941 2.51185 0.43436 C 1.17415 0.83567 -0.29377 H 1.68982 1.38474 -1.08184 C 1.32027 -0.59942 -0.29778 H 1.93778 -1.02812 -1.08768 C 0.57777 -1.39051 0.51303 H 0.13337 -1.04122 1.43841 H 0.57394 -2.46782 0.41705 Add virtual bond connecting atoms C7 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C4 Dist= 4.37D+00. Add virtual bond connecting atoms H8 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0821 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3542 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2365 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3228 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3138 calculate D2E/DX2 analytically ! ! R10 R(6,8) 2.197 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3556 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4425 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3544 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1663 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3061 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 85.5999 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 69.4455 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.0966 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 85.1208 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 111.7947 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8544 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 99.1689 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 121.9304 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 122.1591 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8305 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.6113 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.1241 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 86.0957 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.0896 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 86.0845 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.2003 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 98.6739 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2687 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.9918 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 121.9288 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 86.1888 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.9672 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 121.5002 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 116.8172 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 116.7759 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 121.592 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.9609 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 97.9054 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 103.0506 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 123.1883 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 122.0446 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2736 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.8301 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.9512 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 97.1541 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 70.9944 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.7182 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 164.5971 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -97.2976 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -123.4573 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) 97.5952 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) -98.526 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,7) -0.4207 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,8) -26.5804 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 123.7552 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -72.3659 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) 25.7394 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,8) -0.4203 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -174.4679 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 59.9365 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) 70.7821 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -54.8135 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) -51.6404 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) -177.2359 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) 177.9837 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 52.51 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) 55.3733 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) -70.1005 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) -59.1646 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 175.3617 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) -53.0909 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) 76.7108 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) -118.3746 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) 108.9554 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) -61.0447 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) -164.983 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 25.017 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) -1.3453 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -171.3453 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) 170.5361 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) -0.1577 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.1402 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) -170.5536 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,1) 60.0164 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) -24.0229 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) 170.8636 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) -110.2911 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 165.6695 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.556 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 -1.440979 -0.807987 -0.253420 2 1 0 -1.830431 -1.425217 0.545507 3 1 0 -1.160389 -1.358549 -1.142232 4 6 0 -1.562323 0.540753 -0.250826 5 1 0 -1.395169 1.132735 -1.142469 6 1 0 -2.069472 1.072305 0.544695 7 6 0 0.284333 1.454752 0.520199 8 1 0 -0.068204 1.019745 1.449652 9 1 0 0.069409 2.511853 0.434358 10 6 0 1.174152 0.835670 -0.293772 11 1 0 1.689817 1.384741 -1.081843 12 6 0 1.320268 -0.599422 -0.297783 13 1 0 1.937778 -1.028124 -1.087676 14 6 0 0.577774 -1.390508 0.513028 15 1 0 0.133371 -1.041218 1.438411 16 1 0 0.573935 -2.467815 0.417046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082095 0.000000 3 H 1.082514 1.817103 0.000000 4 C 1.354190 2.138005 2.136236 0.000000 5 H 2.135160 3.095454 2.502322 1.083241 0.000000 6 H 2.137168 2.508936 3.095352 1.082867 1.817927 7 C 2.948758 3.573106 3.572893 2.200003 2.385139 8 H 2.850538 3.146548 3.683343 2.313752 2.914223 9 H 3.711556 4.372901 4.356380 2.649011 2.556040 10 C 3.089037 3.852729 3.314297 2.752656 2.722121 11 H 3.911039 4.789183 3.956382 3.461115 3.095855 12 C 2.769468 3.364518 2.728191 3.100248 3.329784 13 H 3.487183 4.126060 3.116215 3.925863 3.972512 14 C 2.236546 2.408674 2.400441 2.982156 3.605542 15 H 2.322771 2.191176 2.904175 2.869065 3.704517 16 H 2.695261 2.623831 2.582576 3.749818 4.390150 6 7 8 9 10 6 H 0.000000 7 C 2.384798 0.000000 8 H 2.196994 1.085079 0.000000 9 H 2.580559 1.082138 1.810013 0.000000 10 C 3.358589 1.355577 2.148688 2.135467 0.000000 11 H 4.107980 2.132329 3.103599 2.488969 1.090158 12 C 3.872309 2.441698 2.757369 3.432304 1.442517 13 H 4.809833 3.388778 3.828285 4.282386 2.164980 14 C 3.615849 2.860361 2.665309 3.936121 2.441815 15 H 3.180916 2.663788 2.070828 3.692767 2.757969 16 H 4.419994 3.934595 3.693466 5.005191 3.431987 11 12 13 14 15 11 H 0.000000 12 C 2.165230 0.000000 13 H 2.425580 1.090429 0.000000 14 C 3.388548 1.354448 2.131475 0.000000 15 H 3.828770 2.149018 3.104379 1.084358 0.000000 16 H 4.281828 2.135155 2.489371 1.081581 1.808995 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 -1.440979 -0.807987 -0.253420 2 1 0 -1.830431 -1.425217 0.545507 3 1 0 -1.160389 -1.358549 -1.142232 4 6 0 -1.562323 0.540753 -0.250826 5 1 0 -1.395169 1.132735 -1.142469 6 1 0 -2.069472 1.072305 0.544695 7 6 0 0.284333 1.454752 0.520199 8 1 0 -0.068204 1.019745 1.449652 9 1 0 0.069409 2.511853 0.434358 10 6 0 1.174152 0.835670 -0.293772 11 1 0 1.689817 1.384741 -1.081843 12 6 0 1.320268 -0.599422 -0.297783 13 1 0 1.937778 -1.028124 -1.087676 14 6 0 0.577774 -1.390508 0.513028 15 1 0 0.133371 -1.041218 1.438411 16 1 0 0.573935 -2.467815 0.417046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3299810 3.7477128 2.3913993 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5229030394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.107283728639 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.30D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.22D-05 Max=6.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=2.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.59D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=6.52D-08 Max=6.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.32D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=8.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.05836 -0.95851 -0.93385 -0.80527 -0.75244 Alpha occ. eigenvalues -- -0.66091 -0.62073 -0.58869 -0.53738 -0.51549 Alpha occ. eigenvalues -- -0.50806 -0.46073 -0.45449 -0.43923 -0.42907 Alpha occ. eigenvalues -- -0.33781 -0.33326 Alpha virt. eigenvalues -- 0.01627 0.03901 0.09174 0.17593 0.19502 Alpha virt. eigenvalues -- 0.20988 0.21563 0.21704 0.21990 0.22149 Alpha virt. eigenvalues -- 0.22891 0.23594 0.23736 0.23862 0.24643 Alpha virt. eigenvalues -- 0.24656 0.24899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289821 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861586 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286200 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854564 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861485 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281464 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847025 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861749 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.143110 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862820 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137359 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.863228 0.000000 0.000000 0.000000 14 C 0.000000 4.287252 0.000000 0.000000 15 H 0.000000 0.000000 0.846761 0.000000 16 H 0.000000 0.000000 0.000000 0.861284 Mulliken charges: 1 1 C -0.289821 2 H 0.138414 3 H 0.145707 4 C -0.286200 5 H 0.145436 6 H 0.138515 7 C -0.281464 8 H 0.152975 9 H 0.138251 10 C -0.143110 11 H 0.137180 12 C -0.137359 13 H 0.136772 14 C -0.287252 15 H 0.153239 16 H 0.138716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005700 4 C -0.002248 7 C 0.009762 10 C -0.005930 12 C -0.000587 14 C 0.004703 APT charges: 1 1 C -0.289821 2 H 0.138414 3 H 0.145707 4 C -0.286200 5 H 0.145436 6 H 0.138515 7 C -0.281464 8 H 0.152975 9 H 0.138251 10 C -0.143110 11 H 0.137180 12 C -0.137359 13 H 0.136772 14 C -0.287252 15 H 0.153239 16 H 0.138716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005700 4 C -0.002248 7 C 0.009762 10 C -0.005930 12 C -0.000587 14 C 0.004703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2932 Y= -0.0034 Z= 0.1267 Tot= 0.3194 N-N= 1.435229030394D+02 E-N=-2.450204320461D+02 KE=-2.102222637654D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.418 -1.518 56.383 -12.829 -1.314 26.127 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 -0.018401584 0.005292481 -0.006921914 2 1 0.000034281 0.000002359 -0.000044875 3 1 0.000000905 -0.000011397 -0.000012183 4 6 -0.018722975 -0.009271895 -0.007795134 5 1 -0.000033134 0.000008940 -0.000013018 6 1 0.000077287 -0.000001475 -0.000021460 7 6 0.018716346 0.009303554 0.007820830 8 1 -0.000028357 -0.000005010 0.000013760 9 1 0.000001486 -0.000012781 0.000000473 10 6 -0.000066093 0.000035864 -0.000022348 11 1 0.000033471 -0.000005989 0.000014081 12 6 0.000083468 -0.000049479 -0.000012065 13 1 -0.000015672 0.000011443 0.000003678 14 6 0.018316991 -0.005289493 0.006911160 15 1 0.000008522 0.000000374 0.000059162 16 1 -0.000004942 -0.000007497 0.000019852 ------------------------------------------------------------------- Cartesian Forces: Max 0.018722975 RMS 0.006159572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016726778 RMS 0.002644236 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 --- -0.01188 0.00168 0.00600 0.00828 0.01042 Eigenvalues --- 0.01146 0.01333 0.01494 0.01562 0.01872 Eigenvalues --- 0.02106 0.02310 0.02539 0.02618 0.03017 Eigenvalues --- 0.03360 0.03952 0.04329 0.04612 0.05396 Eigenvalues --- 0.05833 0.05989 0.06603 0.08090 0.09148 Eigenvalues --- 0.10758 0.10981 0.12118 0.21834 0.22728 Eigenvalues --- 0.25006 0.26102 0.26433 0.27091 0.27242 Eigenvalues --- 0.27356 0.27686 0.27933 0.40339 0.60921 Eigenvalues --- 0.62387 0.70216 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D35 D6 1 -0.50839 -0.48812 -0.24387 0.22546 -0.19053 D46 D1 D34 A23 D31 1 -0.18713 0.18488 0.17132 -0.15711 -0.14749 RFO step: Lambda0=1.609637769D-02 Lambda=-4.50624103D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.02719583 RMS(Int)= 0.00150871 Iteration 2 RMS(Cart)= 0.00119395 RMS(Int)= 0.00085959 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00085959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04486 -0.00005 0.00000 0.00042 0.00042 2.04528 R2 2.04565 0.00002 0.00000 0.00094 0.00094 2.04660 R3 2.55905 -0.00107 0.00000 0.02500 0.02479 2.58384 R4 4.22646 0.01673 0.00000 -0.15794 -0.15786 4.06860 R5 4.38940 0.00344 0.00000 -0.01019 -0.01037 4.37903 R6 2.04703 0.00001 0.00000 0.00137 0.00137 2.04839 R7 2.04632 -0.00124 0.00000 0.00020 0.00027 2.04659 R8 4.15740 0.01609 0.00000 -0.15198 -0.15217 4.00524 R9 4.37236 0.00416 0.00000 -0.01379 -0.01389 4.35847 R10 4.15172 0.00204 0.00000 0.06638 0.06619 4.21790 R11 2.05050 0.00000 0.00000 0.00018 0.00065 2.05115 R12 2.04495 -0.00001 0.00000 0.00162 0.00162 2.04656 R13 2.56167 0.00067 0.00000 0.02152 0.02155 2.58322 R14 2.06010 0.00000 0.00000 -0.00114 -0.00114 2.05896 R15 2.72596 0.00112 0.00000 -0.02899 -0.02878 2.69718 R16 2.06061 -0.00002 0.00000 -0.00111 -0.00111 2.05950 R17 2.55954 0.00049 0.00000 0.02072 0.02090 2.58043 R18 2.04914 -0.00064 0.00000 -0.00001 0.00039 2.04953 R19 2.04389 0.00001 0.00000 0.00122 0.00122 2.04511 A1 1.99258 -0.00001 0.00000 0.00094 -0.00263 1.98995 A2 2.13464 0.00077 0.00000 -0.01115 -0.01260 2.12204 A3 1.49400 0.00017 0.00000 0.04666 0.04728 1.54128 A4 1.21205 0.00036 0.00000 0.04282 0.04254 1.25460 A5 2.13099 -0.00070 0.00000 -0.01614 -0.01832 2.11267 A6 1.48564 0.00102 0.00000 0.06681 0.06783 1.55347 A7 1.95119 -0.00014 0.00000 0.07255 0.07230 2.02349 A8 1.91732 -0.00137 0.00000 -0.00025 -0.00066 1.91666 A9 1.73082 -0.00007 0.00000 -0.00464 -0.00344 1.72739 A10 2.12809 -0.00069 0.00000 -0.01723 -0.01953 2.10856 A11 2.13208 0.00093 0.00000 -0.01146 -0.01257 2.11951 A12 1.91690 -0.00068 0.00000 0.00426 0.00404 1.92094 A13 1.72109 0.00052 0.00000 0.00217 0.00293 1.72402 A14 1.99184 -0.00005 0.00000 -0.00078 -0.00455 1.98729 A15 1.50265 0.00080 0.00000 0.06419 0.06515 1.56781 A16 1.97379 -0.00020 0.00000 0.06889 0.06883 2.04262 A17 1.50246 -0.00080 0.00000 0.04467 0.04497 1.54743 A18 1.78373 -0.00004 0.00000 -0.01012 -0.01032 1.77341 A19 1.72218 0.00331 0.00000 0.03636 0.03668 1.75887 A20 1.97691 -0.00034 0.00000 -0.00169 -0.00296 1.97395 A21 2.14661 0.00101 0.00000 -0.00857 -0.01150 2.13511 A22 2.12806 -0.00026 0.00000 -0.01353 -0.01399 2.11406 A23 1.50428 0.00559 0.00000 -0.05862 -0.05809 1.44618 A24 2.11128 -0.00007 0.00000 -0.00677 -0.00657 2.10470 A25 2.12058 0.00019 0.00000 -0.01318 -0.01390 2.10668 A26 2.03885 -0.00003 0.00000 0.01578 0.01595 2.05479 A27 2.03812 0.00012 0.00000 0.01579 0.01591 2.05404 A28 2.12218 -0.00006 0.00000 -0.01325 -0.01382 2.10836 A29 2.11117 0.00002 0.00000 -0.00663 -0.00653 2.10463 A30 1.70877 0.00352 0.00000 0.03630 0.03667 1.74544 A31 1.79857 -0.00049 0.00000 -0.02320 -0.02341 1.77517 A32 2.15004 0.00076 0.00000 -0.00785 -0.00982 2.14022 A33 2.13008 -0.00004 0.00000 -0.01075 -0.01097 2.11911 A34 1.97700 -0.00016 0.00000 -0.00096 -0.00259 1.97440 D1 -2.87683 -0.00026 0.00000 0.13149 0.13091 -2.74592 D2 -0.01660 0.00055 0.00000 0.00113 0.00117 -0.01543 D3 1.69566 -0.00050 0.00000 0.05538 0.05505 1.75070 D4 1.23909 -0.00003 0.00000 0.04880 0.04894 1.28802 D5 0.01253 0.00005 0.00000 0.00073 0.00067 0.01320 D6 2.87276 0.00087 0.00000 -0.12963 -0.12907 2.74369 D7 -1.69816 -0.00019 0.00000 -0.07539 -0.07520 -1.77336 D8 -2.15474 0.00028 0.00000 -0.08197 -0.08130 -2.23604 D9 1.70336 0.00011 0.00000 0.07762 0.07732 1.78068 D10 -1.71960 0.00092 0.00000 -0.05274 -0.05241 -1.77201 D11 -0.00734 -0.00013 0.00000 0.00151 0.00146 -0.00588 D12 -0.46391 0.00034 0.00000 -0.00507 -0.00465 -0.46856 D13 2.15994 -0.00061 0.00000 0.08317 0.08250 2.24244 D14 -1.26302 0.00020 0.00000 -0.04719 -0.04723 -1.31025 D15 0.44924 -0.00085 0.00000 0.00706 0.00664 0.45588 D16 -0.00734 -0.00038 0.00000 0.00047 0.00053 -0.00680 D17 -3.04504 0.00093 0.00000 -0.00141 -0.00081 -3.04585 D18 1.04609 -0.00021 0.00000 0.00406 0.00525 1.05134 D19 1.23538 0.00109 0.00000 0.01197 0.01118 1.24656 D20 -0.95668 -0.00005 0.00000 0.01744 0.01724 -0.93943 D21 -0.90129 0.00163 0.00000 0.00433 0.00420 -0.89709 D22 -3.09335 0.00049 0.00000 0.00980 0.01026 -3.08309 D23 3.10640 -0.00051 0.00000 -0.01279 -0.01310 3.09330 D24 0.91647 -0.00146 0.00000 -0.00834 -0.00817 0.90831 D25 0.96645 0.00002 0.00000 -0.01961 -0.01939 0.94705 D26 -1.22348 -0.00093 0.00000 -0.01516 -0.01446 -1.23794 D27 -1.03262 0.00008 0.00000 -0.00725 -0.00782 -1.04044 D28 3.06064 -0.00087 0.00000 -0.00281 -0.00288 3.05776 D29 -0.92661 -0.00150 0.00000 0.03942 0.04081 -0.88581 D30 1.33886 -0.00114 0.00000 0.01780 0.01822 1.35708 D31 -2.06603 0.00050 0.00000 -0.08116 -0.08077 -2.14680 D32 1.90163 0.00197 0.00000 0.00209 0.00191 1.90354 D33 -1.06543 0.00140 0.00000 0.02951 0.02898 -1.03645 D34 -2.87950 -0.00205 0.00000 0.09931 0.09926 -2.78024 D35 0.43663 -0.00263 0.00000 0.12673 0.12632 0.56295 D36 -0.02348 -0.00026 0.00000 -0.00622 -0.00586 -0.02934 D37 -2.99054 -0.00084 0.00000 0.02119 0.02121 -2.96933 D38 2.97642 0.00059 0.00000 -0.03402 -0.03396 2.94245 D39 -0.00275 0.00009 0.00000 -0.00539 -0.00533 -0.00808 D40 0.00245 0.00004 0.00000 -0.00568 -0.00560 -0.00315 D41 -2.97672 -0.00046 0.00000 0.02295 0.02304 -2.95368 D42 1.04748 -0.00142 0.00000 -0.01924 -0.01864 1.02885 D43 -0.41928 0.00315 0.00000 -0.12193 -0.12153 -0.54080 D44 2.98213 0.00049 0.00000 -0.02597 -0.02571 2.95642 D45 -1.92494 -0.00195 0.00000 0.00857 0.00880 -1.91615 D46 2.89148 0.00262 0.00000 -0.09413 -0.09409 2.79739 D47 0.00970 -0.00004 0.00000 0.00184 0.00172 0.01143 Item Value Threshold Converged? Maximum Force 0.016727 0.000450 NO RMS Force 0.002644 0.000300 NO Maximum Displacement 0.097457 0.001800 NO RMS Displacement 0.027362 0.001200 NO Predicted change in Energy= 6.137662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399486 -0.813790 -0.236236 2 1 0 -1.834783 -1.424114 0.544424 3 1 0 -1.188385 -1.353198 -1.151328 4 6 0 -1.521817 0.548031 -0.232615 5 1 0 -1.421890 1.116907 -1.149877 6 1 0 -2.071424 1.063754 0.545120 7 6 0 0.256181 1.435771 0.504160 8 1 0 -0.038846 1.030156 1.466750 9 1 0 0.032275 2.490312 0.400794 10 6 0 1.191313 0.830918 -0.288507 11 1 0 1.711981 1.395543 -1.061319 12 6 0 1.333271 -0.589279 -0.294127 13 1 0 1.952672 -1.033205 -1.073244 14 6 0 0.545271 -1.373873 0.498386 15 1 0 0.165175 -1.040580 1.457930 16 1 0 0.522363 -2.449638 0.382564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082316 0.000000 3 H 1.083013 1.816159 0.000000 4 C 1.367309 2.142683 2.137728 0.000000 5 H 2.136079 3.081870 2.481118 1.083963 0.000000 6 H 2.141772 2.499097 3.082101 1.083009 1.815966 7 C 2.889627 3.542978 3.550458 2.119480 2.377695 8 H 2.855107 3.177974 3.722384 2.306401 2.960925 9 H 3.656889 4.339270 4.321071 2.566878 2.530893 10 C 3.069208 3.864738 3.343319 2.728410 2.766330 11 H 3.904247 4.807121 3.996974 3.444195 3.147480 12 C 2.742576 3.381817 2.770761 3.073888 3.351760 13 H 3.462036 4.136964 3.158280 3.908841 4.002065 14 C 2.153008 2.381029 2.393229 2.915635 3.576378 15 H 2.317282 2.231910 2.956024 2.868373 3.738206 16 H 2.598542 2.575662 2.545911 3.680100 4.341514 6 7 8 9 10 6 H 0.000000 7 C 2.357503 0.000000 8 H 2.232018 1.085424 0.000000 9 H 2.545869 1.082993 1.809247 0.000000 10 C 3.375588 1.366981 2.152653 2.138245 0.000000 11 H 4.123698 2.138152 3.096778 2.481472 1.089557 12 C 3.876700 2.428623 2.757891 3.414584 1.427286 13 H 4.817643 3.385576 3.830818 4.275030 2.161119 14 C 3.576493 2.824483 2.656742 3.899309 2.428513 15 H 3.203719 2.655235 2.080780 3.688142 2.757808 16 H 4.370135 3.896414 3.687734 4.964235 3.414657 11 12 13 14 15 11 H 0.000000 12 C 2.161371 0.000000 13 H 2.440674 1.089840 0.000000 14 C 3.385788 1.365507 2.137020 0.000000 15 H 3.830655 2.153561 3.098716 1.084566 0.000000 16 H 4.276144 2.139257 2.484239 1.082225 1.808160 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 -1.423712 -0.776413 -0.253092 2 1 0 -1.883575 -1.374870 0.522655 3 1 0 -1.217248 -1.321281 -1.166004 4 6 0 -1.509611 0.588193 -0.250408 5 1 0 -1.384612 1.154186 -1.166379 6 1 0 -2.053590 1.118436 0.521496 7 6 0 0.283438 1.428068 0.505755 8 1 0 -0.032703 1.030496 1.464992 9 1 0 0.088943 2.488219 0.400276 10 6 0 1.210559 0.798415 -0.276947 11 1 0 1.754451 1.348907 -1.043938 12 6 0 1.314538 -0.625071 -0.281434 13 1 0 1.930217 -1.085409 -1.053948 14 6 0 0.497329 -1.388303 0.502311 15 1 0 0.115949 -1.044955 1.457792 16 1 0 0.446911 -2.463071 0.385947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4072980 3.8338206 2.4366790 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0029645225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.000014 0.005572 0.013177 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112650628086 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0054 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 -0.008925323 -0.002054884 -0.003819106 2 1 0.000472222 -0.000149012 0.000489946 3 1 0.001053136 -0.000374834 0.000134307 4 6 -0.010101376 0.000023903 -0.004527867 5 1 0.000967507 0.000560456 0.000117014 6 1 0.000238500 0.000178341 0.000569884 7 6 0.006620849 0.007313652 0.006209625 8 1 -0.000053025 -0.000369646 0.000341480 9 1 0.000022830 0.000148895 0.000119732 10 6 0.001727221 -0.005291759 -0.002997656 11 1 0.000300941 -0.000118495 0.000079862 12 6 0.000821525 0.005377745 -0.002705002 13 1 0.000307084 0.000181404 0.000122894 14 6 0.006204319 -0.005652825 0.005318349 15 1 0.000025544 0.000396529 0.000403261 16 1 0.000318048 -0.000169471 0.000143274 ------------------------------------------------------------------- Cartesian Forces: Max 0.010101376 RMS 0.003344643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006944364 RMS 0.001406688 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 --- -0.03001 0.00168 0.00604 0.00828 0.01047 Eigenvalues --- 0.01162 0.01343 0.01496 0.01562 0.01872 Eigenvalues --- 0.02105 0.02304 0.02606 0.02635 0.03012 Eigenvalues --- 0.03360 0.03951 0.04385 0.04690 0.05392 Eigenvalues --- 0.05828 0.06063 0.06585 0.08066 0.09180 Eigenvalues --- 0.10752 0.10974 0.12112 0.21808 0.22710 Eigenvalues --- 0.24993 0.26101 0.26430 0.27087 0.27239 Eigenvalues --- 0.27351 0.27685 0.27932 0.40141 0.60910 Eigenvalues --- 0.62375 0.69868 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D35 D46 1 -0.52930 -0.50117 -0.23631 0.21018 -0.19488 D6 D34 D1 A23 R9 1 -0.17560 0.17174 0.16956 -0.16491 -0.13021 RFO step: Lambda0=2.624451172D-03 Lambda=-7.24067680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01919230 RMS(Int)= 0.00076661 Iteration 2 RMS(Cart)= 0.00056965 RMS(Int)= 0.00043171 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00043171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04528 0.00025 0.00000 0.00103 0.00103 2.04632 R2 2.04660 0.00028 0.00000 0.00051 0.00051 2.04711 R3 2.58384 0.00464 0.00000 0.03244 0.03241 2.61625 R4 4.06860 0.00694 0.00000 -0.12703 -0.12692 3.94167 R5 4.37903 0.00201 0.00000 0.02179 0.02137 4.40040 R6 2.04839 0.00028 0.00000 0.00028 0.00028 2.04867 R7 2.04659 -0.00001 0.00000 0.00108 0.00105 2.04764 R8 4.00524 0.00680 0.00000 -0.10207 -0.10201 3.90323 R9 4.35847 0.00218 0.00000 0.03237 0.03186 4.39033 R10 4.21790 0.00106 0.00000 0.09734 0.09750 4.31540 R11 2.05115 0.00011 0.00000 0.00095 0.00158 2.05273 R12 2.04656 0.00013 0.00000 0.00007 0.00007 2.04663 R13 2.58322 0.00437 0.00000 0.02878 0.02882 2.61204 R14 2.05896 0.00003 0.00000 -0.00018 -0.00018 2.05879 R15 2.69718 -0.00218 0.00000 -0.03917 -0.03914 2.65804 R16 2.05950 0.00001 0.00000 -0.00022 -0.00022 2.05928 R17 2.58043 0.00422 0.00000 0.02868 0.02868 2.60911 R18 2.04953 -0.00008 0.00000 0.00166 0.00236 2.05189 R19 2.04511 0.00015 0.00000 0.00019 0.00019 2.04530 A1 1.98995 -0.00011 0.00000 0.00038 -0.00097 1.98897 A2 2.12204 0.00046 0.00000 -0.01526 -0.01586 2.10618 A3 1.54128 -0.00005 0.00000 0.03253 0.03252 1.57380 A4 1.25460 0.00003 0.00000 0.03336 0.03366 1.28825 A5 2.11267 -0.00011 0.00000 -0.01017 -0.01108 2.10159 A6 1.55347 0.00007 0.00000 0.03611 0.03680 1.59026 A7 2.02349 -0.00035 0.00000 0.03817 0.03778 2.06126 A8 1.91666 -0.00065 0.00000 0.00291 0.00281 1.91947 A9 1.72739 -0.00013 0.00000 -0.00350 -0.00291 1.72448 A10 2.10856 -0.00009 0.00000 -0.00940 -0.01013 2.09843 A11 2.11951 0.00055 0.00000 -0.01571 -0.01623 2.10327 A12 1.92094 -0.00052 0.00000 0.00028 0.00026 1.92120 A13 1.72402 0.00003 0.00000 -0.00105 -0.00059 1.72343 A14 1.98729 -0.00010 0.00000 -0.00012 -0.00137 1.98592 A15 1.56781 0.00003 0.00000 0.03167 0.03221 1.60001 A16 2.04262 -0.00036 0.00000 0.03050 0.03019 2.07281 A17 1.54743 -0.00043 0.00000 0.03540 0.03539 1.58281 A18 1.77341 0.00013 0.00000 0.00353 0.00344 1.77684 A19 1.75887 0.00063 0.00000 -0.00295 -0.00295 1.75592 A20 1.97395 -0.00017 0.00000 0.00068 -0.00047 1.97348 A21 2.13511 0.00039 0.00000 -0.01301 -0.01390 2.12121 A22 2.11406 0.00020 0.00000 -0.01051 -0.01082 2.10325 A23 1.44618 0.00221 0.00000 -0.05812 -0.05795 1.38824 A24 2.10470 -0.00008 0.00000 -0.00924 -0.00921 2.09550 A25 2.10668 0.00062 0.00000 -0.00520 -0.00526 2.10141 A26 2.05479 -0.00041 0.00000 0.01486 0.01490 2.06969 A27 2.05404 -0.00038 0.00000 0.01482 0.01488 2.06892 A28 2.10836 0.00059 0.00000 -0.00565 -0.00576 2.10260 A29 2.10463 -0.00007 0.00000 -0.00921 -0.00916 2.09547 A30 1.74544 0.00071 0.00000 0.00199 0.00196 1.74739 A31 1.77517 0.00017 0.00000 0.00127 0.00126 1.77643 A32 2.14022 0.00015 0.00000 -0.01409 -0.01525 2.12497 A33 2.11911 0.00020 0.00000 -0.01174 -0.01215 2.10696 A34 1.97440 0.00002 0.00000 0.00228 0.00084 1.97525 D1 -2.74592 -0.00072 0.00000 0.07524 0.07497 -2.67095 D2 -0.01543 0.00029 0.00000 0.00214 0.00214 -0.01328 D3 1.75070 -0.00035 0.00000 0.03960 0.03910 1.78981 D4 1.28802 -0.00021 0.00000 0.04144 0.04171 1.32973 D5 0.01320 -0.00001 0.00000 -0.00342 -0.00339 0.00981 D6 2.74369 0.00100 0.00000 -0.07651 -0.07622 2.66747 D7 -1.77336 0.00036 0.00000 -0.03905 -0.03926 -1.81262 D8 -2.23604 0.00050 0.00000 -0.03721 -0.03666 -2.27270 D9 1.78068 -0.00042 0.00000 0.03930 0.03961 1.82029 D10 -1.77201 0.00059 0.00000 -0.03379 -0.03322 -1.80523 D11 -0.00588 -0.00006 0.00000 0.00367 0.00374 -0.00213 D12 -0.46856 0.00009 0.00000 0.00551 0.00635 -0.46221 D13 2.24244 -0.00066 0.00000 0.03800 0.03739 2.27983 D14 -1.31025 0.00034 0.00000 -0.03509 -0.03543 -1.34569 D15 0.45588 -0.00030 0.00000 0.00237 0.00153 0.45740 D16 -0.00680 -0.00015 0.00000 0.00421 0.00413 -0.00267 D17 -3.04585 0.00051 0.00000 -0.00679 -0.00668 -3.05253 D18 1.05134 -0.00004 0.00000 0.00472 0.00529 1.05663 D19 1.24656 0.00062 0.00000 -0.00467 -0.00504 1.24153 D20 -0.93943 0.00007 0.00000 0.00683 0.00693 -0.93250 D21 -0.89709 0.00085 0.00000 -0.00935 -0.00953 -0.90662 D22 -3.08309 0.00030 0.00000 0.00216 0.00244 -3.08065 D23 3.09330 -0.00028 0.00000 -0.00887 -0.00913 3.08417 D24 0.90831 -0.00079 0.00000 0.00237 0.00248 0.91079 D25 0.94705 -0.00007 0.00000 -0.01241 -0.01242 0.93463 D26 -1.23794 -0.00058 0.00000 -0.00117 -0.00081 -1.23875 D27 -1.04044 0.00003 0.00000 -0.01096 -0.01146 -1.05189 D28 3.05776 -0.00048 0.00000 0.00028 0.00015 3.05791 D29 -0.88581 -0.00059 0.00000 0.03550 0.03541 -0.85040 D30 1.35708 -0.00032 0.00000 0.03656 0.03664 1.39372 D31 -2.14680 0.00094 0.00000 -0.03150 -0.03148 -2.17828 D32 1.90354 0.00085 0.00000 0.00396 0.00388 1.90742 D33 -1.03645 0.00011 0.00000 -0.00020 -0.00031 -1.03677 D34 -2.78024 -0.00113 0.00000 0.07745 0.07742 -2.70282 D35 0.56295 -0.00187 0.00000 0.07328 0.07323 0.63618 D36 -0.02934 0.00015 0.00000 0.00622 0.00632 -0.02301 D37 -2.96933 -0.00059 0.00000 0.00206 0.00213 -2.96720 D38 2.94245 0.00080 0.00000 0.00242 0.00248 2.94493 D39 -0.00808 0.00004 0.00000 0.00363 0.00367 -0.00441 D40 -0.00315 0.00005 0.00000 0.00101 0.00102 -0.00213 D41 -2.95368 -0.00071 0.00000 0.00222 0.00221 -2.95147 D42 1.02885 -0.00014 0.00000 0.00264 0.00276 1.03160 D43 -0.54080 0.00198 0.00000 -0.08073 -0.08060 -0.62140 D44 2.95642 0.00066 0.00000 0.00076 0.00068 2.95710 D45 -1.91615 -0.00089 0.00000 0.00125 0.00133 -1.91481 D46 2.79739 0.00122 0.00000 -0.08212 -0.08202 2.71537 D47 0.01143 -0.00009 0.00000 -0.00063 -0.00074 0.01069 Item Value Threshold Converged? Maximum Force 0.006944 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.069748 0.001800 NO RMS Displacement 0.019185 0.001200 NO Predicted change in Energy= 1.047053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362577 -0.821063 -0.232943 2 1 0 -1.838074 -1.423070 0.531312 3 1 0 -1.179304 -1.351107 -1.159746 4 6 0 -1.490556 0.557457 -0.227471 5 1 0 -1.417142 1.116137 -1.153637 6 1 0 -2.079334 1.052227 0.535844 7 6 0 0.234295 1.426780 0.504271 8 1 0 -0.005495 1.043246 1.491876 9 1 0 0.014882 2.481583 0.393803 10 6 0 1.184179 0.820108 -0.295874 11 1 0 1.703945 1.397666 -1.059549 12 6 0 1.321832 -0.579706 -0.300770 13 1 0 1.942312 -1.039160 -1.069800 14 6 0 0.514029 -1.365445 0.496946 15 1 0 0.195896 -1.041176 1.483169 16 1 0 0.494981 -2.440761 0.375445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082863 0.000000 3 H 1.083282 1.816269 0.000000 4 C 1.384459 2.149187 2.146772 0.000000 5 H 2.145553 3.076329 2.478689 1.084110 0.000000 6 H 2.148020 2.487031 3.075889 1.083562 1.815744 7 C 2.854170 3.523788 3.533252 2.065498 2.360594 8 H 2.879639 3.219276 3.760566 2.323264 2.999467 9 H 3.632861 4.324195 4.304545 2.520830 2.511912 10 C 3.030408 3.853582 3.323628 2.688470 2.755043 11 H 3.874222 4.799300 3.984836 3.406338 3.135170 12 C 2.696091 3.374704 2.754738 3.034475 3.332453 13 H 3.416166 4.123380 3.138453 3.878567 3.992275 14 C 2.085843 2.353059 2.369010 2.870660 3.551351 15 H 2.328590 2.277918 2.995369 2.885488 3.769434 16 H 2.538519 2.550124 2.519402 3.646254 4.318081 6 7 8 9 10 6 H 0.000000 7 C 2.343964 0.000000 8 H 2.283613 1.086260 0.000000 9 H 2.539483 1.083031 1.809695 0.000000 10 C 3.375819 1.382231 2.158974 2.145556 0.000000 11 H 4.120413 2.146218 3.091532 2.477911 1.089463 12 C 3.864073 2.420086 2.758505 3.400300 1.406574 13 H 4.808912 3.387607 3.833086 4.272324 2.151883 14 C 3.545728 2.806212 2.657364 3.880646 2.419568 15 H 3.233641 2.655281 2.094146 3.691790 2.757912 16 H 4.342095 3.878456 3.692586 4.945735 3.399842 11 12 13 14 15 11 H 0.000000 12 C 2.152151 0.000000 13 H 2.448477 1.089725 0.000000 14 C 3.387235 1.380682 2.145029 0.000000 15 H 3.832437 2.159427 3.093158 1.085816 0.000000 16 H 4.272507 2.145804 2.479514 1.082325 1.809790 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 -1.394291 -0.768667 -0.256079 2 1 0 -1.905195 -1.351187 0.500387 3 1 0 -1.216165 -1.306298 -1.179510 4 6 0 -1.469266 0.613757 -0.253248 5 1 0 -1.359069 1.168268 -1.178272 6 1 0 -2.051183 1.131555 0.499988 7 6 0 0.275338 1.416903 0.506749 8 1 0 0.004623 1.043863 1.490373 9 1 0 0.098491 2.479246 0.392256 10 6 0 1.214355 0.773374 -0.277267 11 1 0 1.768540 1.329763 -1.032409 12 6 0 1.298167 -0.630700 -0.279354 13 1 0 1.913210 -1.114431 -1.037790 14 6 0 0.447630 -1.384014 0.505112 15 1 0 0.125868 -1.046765 1.485790 16 1 0 0.389287 -2.457926 0.383711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4292077 3.9336576 2.4880352 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4117347914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000408 0.003110 0.005877 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112063774417 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0053 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 0.010411108 -0.013019206 0.003843194 2 1 -0.001312213 -0.000074413 -0.000124977 3 1 -0.000735236 -0.000076524 -0.000719443 4 6 0.007483014 0.014581550 0.003675158 5 1 -0.000669590 -0.000085626 -0.000654236 6 1 -0.001168548 -0.000161554 -0.000049830 7 6 -0.014632986 0.000167947 0.001240257 8 1 0.000954726 0.000166534 0.000696790 9 1 0.000340921 0.000328506 0.000319356 10 6 0.006539173 -0.009327859 -0.005690494 11 1 0.000633730 0.000121124 0.000451494 12 6 0.004878873 0.010604613 -0.005768617 13 1 0.000688216 0.000010797 0.000480462 14 6 -0.015121815 -0.002855496 0.001210195 15 1 0.001169391 -0.000033522 0.000733980 16 1 0.000541235 -0.000346872 0.000356711 ------------------------------------------------------------------- Cartesian Forces: Max 0.015121815 RMS 0.005344509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010915747 RMS 0.002131742 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 --- -0.08064 0.00168 0.00693 0.00848 0.01045 Eigenvalues --- 0.01254 0.01393 0.01499 0.01598 0.01884 Eigenvalues --- 0.02103 0.02317 0.02605 0.02800 0.03057 Eigenvalues --- 0.03339 0.03957 0.04413 0.04805 0.05387 Eigenvalues --- 0.05813 0.06206 0.06551 0.08029 0.09195 Eigenvalues --- 0.10746 0.10974 0.12103 0.21739 0.22655 Eigenvalues --- 0.24964 0.26101 0.26426 0.27080 0.27233 Eigenvalues --- 0.27339 0.27684 0.27930 0.39541 0.60899 Eigenvalues --- 0.62337 0.68565 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 -0.55491 -0.50258 -0.22446 -0.20442 0.18645 A23 D34 D6 D1 R15 1 -0.17480 0.16918 -0.14907 0.14207 -0.13725 RFO step: Lambda0=2.481156786D-03 Lambda=-6.85844837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01243635 RMS(Int)= 0.00021907 Iteration 2 RMS(Cart)= 0.00017584 RMS(Int)= 0.00012363 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04632 0.00053 0.00000 -0.00038 -0.00038 2.04593 R2 2.04711 0.00053 0.00000 -0.00025 -0.00025 2.04685 R3 2.61625 0.01092 0.00000 -0.00627 -0.00629 2.60996 R4 3.94167 -0.00726 0.00000 0.07433 0.07437 4.01604 R5 4.40040 -0.00102 0.00000 0.01314 0.01304 4.41344 R6 2.04867 0.00047 0.00000 -0.00086 -0.00086 2.04781 R7 2.04764 0.00087 0.00000 -0.00060 -0.00063 2.04701 R8 3.90323 -0.00633 0.00000 0.08712 0.08716 3.99039 R9 4.39033 -0.00164 0.00000 0.01580 0.01573 4.40606 R10 4.31540 -0.00016 0.00000 -0.01092 -0.01096 4.30444 R11 2.05273 0.00049 0.00000 -0.00102 -0.00085 2.05188 R12 2.04663 0.00022 0.00000 -0.00161 -0.00161 2.04502 R13 2.61204 0.00939 0.00000 -0.00501 -0.00499 2.60704 R14 2.05879 0.00005 0.00000 0.00052 0.00052 2.05930 R15 2.65804 -0.00510 0.00000 0.00848 0.00849 2.66653 R16 2.05928 0.00005 0.00000 0.00033 0.00033 2.05961 R17 2.60911 0.00979 0.00000 -0.00381 -0.00381 2.60530 R18 2.05189 0.00064 0.00000 -0.00087 -0.00076 2.05113 R19 2.04530 0.00030 0.00000 -0.00102 -0.00102 2.04427 A1 1.98897 0.00012 0.00000 0.00456 0.00423 1.99320 A2 2.10618 -0.00036 0.00000 0.00501 0.00487 2.11105 A3 1.57380 0.00047 0.00000 -0.01097 -0.01093 1.56287 A4 1.28825 0.00046 0.00000 -0.00788 -0.00789 1.28036 A5 2.10159 -0.00002 0.00000 0.00610 0.00583 2.10742 A6 1.59026 0.00014 0.00000 -0.02331 -0.02318 1.56708 A7 2.06126 0.00053 0.00000 -0.02441 -0.02450 2.03676 A8 1.91947 0.00002 0.00000 -0.00199 -0.00201 1.91746 A9 1.72448 -0.00042 0.00000 -0.00184 -0.00168 1.72279 A10 2.09843 0.00001 0.00000 0.00746 0.00710 2.10553 A11 2.10327 -0.00041 0.00000 0.00601 0.00583 2.10911 A12 1.92120 -0.00008 0.00000 -0.00209 -0.00210 1.91911 A13 1.72343 -0.00049 0.00000 -0.00204 -0.00185 1.72158 A14 1.98592 0.00012 0.00000 0.00657 0.00602 1.99195 A15 1.60001 0.00011 0.00000 -0.02635 -0.02618 1.57383 A16 2.07281 0.00051 0.00000 -0.02756 -0.02767 2.04515 A17 1.58281 0.00062 0.00000 -0.01572 -0.01570 1.56711 A18 1.77684 0.00024 0.00000 0.00661 0.00662 1.78346 A19 1.75592 -0.00096 0.00000 -0.01057 -0.01060 1.74532 A20 1.97348 0.00004 0.00000 0.00458 0.00437 1.97785 A21 2.12121 -0.00080 0.00000 0.00410 0.00360 2.12481 A22 2.10325 0.00021 0.00000 0.00721 0.00713 2.11037 A23 1.38824 -0.00208 0.00000 0.02981 0.02995 1.41819 A24 2.09550 -0.00004 0.00000 0.00103 0.00100 2.09649 A25 2.10141 0.00029 0.00000 0.00685 0.00679 2.10820 A26 2.06969 -0.00022 0.00000 -0.00498 -0.00501 2.06468 A27 2.06892 -0.00025 0.00000 -0.00478 -0.00480 2.06412 A28 2.10260 0.00034 0.00000 0.00643 0.00636 2.10896 A29 2.09547 -0.00005 0.00000 0.00104 0.00102 2.09649 A30 1.74739 -0.00088 0.00000 -0.00688 -0.00690 1.74050 A31 1.77643 0.00036 0.00000 0.00783 0.00780 1.78422 A32 2.12497 -0.00097 0.00000 0.00167 0.00144 2.12641 A33 2.10696 0.00005 0.00000 0.00499 0.00497 2.11193 A34 1.97525 0.00003 0.00000 0.00436 0.00418 1.97943 D1 -2.67095 0.00058 0.00000 -0.04434 -0.04440 -2.71536 D2 -0.01328 -0.00004 0.00000 0.00501 0.00502 -0.00826 D3 1.78981 0.00048 0.00000 -0.01330 -0.01339 1.77642 D4 1.32973 0.00032 0.00000 -0.01040 -0.01033 1.31940 D5 0.00981 -0.00003 0.00000 -0.00377 -0.00379 0.00601 D6 2.66747 -0.00065 0.00000 0.04558 0.04563 2.71311 D7 -1.81262 -0.00012 0.00000 0.02726 0.02723 -1.78539 D8 -2.27270 -0.00028 0.00000 0.03016 0.03028 -2.24242 D9 1.82029 0.00015 0.00000 -0.03159 -0.03160 1.78869 D10 -1.80523 -0.00047 0.00000 0.01776 0.01782 -1.78740 D11 -0.00213 0.00005 0.00000 -0.00056 -0.00058 -0.00272 D12 -0.46221 -0.00010 0.00000 0.00234 0.00247 -0.45974 D13 2.27983 0.00029 0.00000 -0.03420 -0.03430 2.24553 D14 -1.34569 -0.00033 0.00000 0.01515 0.01513 -1.33056 D15 0.45740 0.00020 0.00000 -0.00316 -0.00328 0.45413 D16 -0.00267 0.00004 0.00000 -0.00026 -0.00022 -0.00290 D17 -3.05253 -0.00002 0.00000 0.00178 0.00182 -3.05071 D18 1.05663 0.00012 0.00000 -0.00386 -0.00375 1.05288 D19 1.24153 -0.00016 0.00000 -0.00225 -0.00231 1.23922 D20 -0.93250 -0.00001 0.00000 -0.00789 -0.00788 -0.94038 D21 -0.90662 -0.00020 0.00000 0.00199 0.00195 -0.90467 D22 -3.08065 -0.00006 0.00000 -0.00365 -0.00362 -3.08427 D23 3.08417 0.00014 0.00000 0.00516 0.00513 3.08930 D24 0.91079 0.00018 0.00000 -0.00109 -0.00098 0.90981 D25 0.93463 0.00009 0.00000 0.00954 0.00954 0.94417 D26 -1.23875 0.00014 0.00000 0.00329 0.00343 -1.23532 D27 -1.05189 -0.00005 0.00000 0.00423 0.00413 -1.04777 D28 3.05791 -0.00001 0.00000 -0.00201 -0.00198 3.05593 D29 -0.85040 0.00075 0.00000 -0.02053 -0.02027 -0.87067 D30 1.39372 0.00066 0.00000 -0.00620 -0.00622 1.38750 D31 -2.17828 -0.00055 0.00000 0.03344 0.03340 -2.14488 D32 1.90742 -0.00024 0.00000 0.01103 0.01097 1.91839 D33 -1.03677 -0.00045 0.00000 -0.00547 -0.00558 -1.04235 D34 -2.70282 0.00140 0.00000 -0.03460 -0.03457 -2.73739 D35 0.63618 0.00119 0.00000 -0.05109 -0.05112 0.58505 D36 -0.02301 0.00004 0.00000 0.00722 0.00726 -0.01575 D37 -2.96720 -0.00017 0.00000 -0.00927 -0.00929 -2.97649 D38 2.94493 0.00024 0.00000 0.01811 0.01811 2.96304 D39 -0.00441 -0.00002 0.00000 0.00217 0.00217 -0.00224 D40 -0.00213 0.00001 0.00000 0.00121 0.00121 -0.00092 D41 -2.95147 -0.00025 0.00000 -0.01473 -0.01473 -2.96621 D42 1.03160 0.00072 0.00000 0.00614 0.00626 1.03786 D43 -0.62140 -0.00184 0.00000 0.04420 0.04421 -0.57719 D44 2.95710 0.00057 0.00000 0.01304 0.01308 2.97018 D45 -1.91481 0.00047 0.00000 -0.00942 -0.00936 -1.92417 D46 2.71537 -0.00209 0.00000 0.02864 0.02859 2.74396 D47 0.01069 0.00033 0.00000 -0.00252 -0.00254 0.00814 Item Value Threshold Converged? Maximum Force 0.010916 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.047793 0.001800 NO RMS Displacement 0.012442 0.001200 NO Predicted change in Energy= 9.322255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387421 -0.823088 -0.238210 2 1 0 -1.848074 -1.427958 0.532559 3 1 0 -1.181569 -1.356978 -1.157883 4 6 0 -1.515847 0.552051 -0.233655 5 1 0 -1.418101 1.118871 -1.152058 6 1 0 -2.087139 1.053918 0.537799 7 6 0 0.250977 1.438453 0.509028 8 1 0 -0.014676 1.038314 1.482834 9 1 0 0.037162 2.494368 0.406863 10 6 0 1.185314 0.823118 -0.298215 11 1 0 1.710260 1.396252 -1.062070 12 6 0 1.322584 -0.581249 -0.303313 13 1 0 1.947549 -1.035964 -1.071773 14 6 0 0.528461 -1.371810 0.499872 15 1 0 0.186429 -1.036941 1.474036 16 1 0 0.517962 -2.447644 0.387062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082661 0.000000 3 H 1.083149 1.818478 0.000000 4 C 1.381131 2.148929 2.147168 0.000000 5 H 2.146454 3.083692 2.487129 1.083653 0.000000 6 H 2.148243 2.493369 3.083474 1.083229 1.818639 7 C 2.890896 3.552870 3.556012 2.111623 2.376375 8 H 2.882922 3.216655 3.751327 2.331587 2.986427 9 H 3.667570 4.353684 4.332044 2.568014 2.537719 10 C 3.054923 3.867683 3.330763 2.715495 2.755773 11 H 3.898698 4.814639 3.994012 3.436089 3.141923 12 C 2.721552 3.386543 2.757323 3.057108 3.334985 13 H 3.444149 4.139359 3.146720 3.901198 3.997169 14 C 2.125197 2.377423 2.381717 2.901465 3.566717 15 H 2.335492 2.275626 2.983428 2.887706 3.757447 16 H 2.580819 2.580514 2.542600 3.676933 4.340191 6 7 8 9 10 6 H 0.000000 7 C 2.369700 0.000000 8 H 2.277814 1.085809 0.000000 9 H 2.569960 1.082179 1.811214 0.000000 10 C 3.385429 1.379588 2.158337 2.146733 0.000000 11 H 4.134853 2.144677 3.095168 2.482514 1.089737 12 C 3.873944 2.426404 2.757094 3.408237 1.411069 13 H 4.820480 3.391170 3.831315 4.277755 2.153040 14 C 3.567486 2.823944 2.658930 3.898379 2.426130 15 H 3.227590 2.657627 2.084995 3.692057 2.756531 16 H 4.366944 3.897167 3.692739 4.965385 3.407762 11 12 13 14 15 11 H 0.000000 12 C 2.153257 0.000000 13 H 2.443784 1.089898 0.000000 14 C 3.390941 1.378667 2.143985 0.000000 15 H 3.830708 2.158118 3.095592 1.085412 0.000000 16 H 4.277511 2.146500 2.482893 1.081783 1.811493 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 -1.437037 -0.734574 -0.253869 2 1 0 -1.944344 -1.307406 0.512068 3 1 0 -1.254156 -1.282461 -1.170158 4 6 0 -1.478350 0.645939 -0.252910 5 1 0 -1.333805 1.203392 -1.170873 6 1 0 -2.026133 1.184621 0.510726 7 6 0 0.331787 1.420617 0.510131 8 1 0 0.029543 1.040242 1.481185 9 1 0 0.186389 2.487698 0.403796 10 6 0 1.235127 0.745678 -0.284663 11 1 0 1.804504 1.282792 -1.042849 12 6 0 1.283425 -0.664563 -0.286013 13 1 0 1.887713 -1.159572 -1.046066 14 6 0 0.431211 -1.401576 0.508510 15 1 0 0.099191 -1.043587 1.477904 16 1 0 0.354119 -2.474848 0.397158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951768 3.8610861 2.4518550 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0077397516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000440 -0.002626 0.012381 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112859592622 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0054 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 -0.000743415 0.000494026 -0.000275161 2 1 0.000241671 0.000004884 0.000057796 3 1 0.000159761 0.000030888 0.000067775 4 6 -0.001089275 -0.000712690 -0.000443062 5 1 0.000188151 -0.000013895 0.000128014 6 1 0.000321301 0.000026910 0.000029371 7 6 0.001124084 0.000186271 0.000353445 8 1 -0.000133154 -0.000055897 -0.000159432 9 1 -0.000148535 -0.000120623 -0.000077488 10 6 -0.000266028 0.001049375 0.000238164 11 1 -0.000078569 0.000003445 -0.000071264 12 6 0.000117124 -0.000958294 0.000055357 13 1 -0.000064939 -0.000016206 -0.000062530 14 6 0.000595456 0.000068115 0.000251028 15 1 -0.000106880 -0.000019368 -0.000086778 16 1 -0.000116752 0.000033060 -0.000005235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124084 RMS 0.000386347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791171 RMS 0.000139634 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08941 0.00168 0.00666 0.00841 0.01033 Eigenvalues --- 0.01234 0.01378 0.01500 0.01572 0.01863 Eigenvalues --- 0.02103 0.02343 0.02608 0.02791 0.03056 Eigenvalues --- 0.03351 0.03962 0.04419 0.04827 0.05393 Eigenvalues --- 0.05822 0.06216 0.06576 0.08050 0.09254 Eigenvalues --- 0.10748 0.10980 0.12111 0.21779 0.22684 Eigenvalues --- 0.24978 0.26101 0.26428 0.27084 0.27235 Eigenvalues --- 0.27341 0.27685 0.27930 0.39599 0.60906 Eigenvalues --- 0.62341 0.68590 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 -0.54809 -0.50857 -0.22054 -0.20098 0.18661 A23 D34 D6 D1 R15 1 -0.17621 0.16958 -0.15146 0.14467 -0.14408 RFO step: Lambda0=1.172850322D-05 Lambda=-8.44680695D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241710 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04593 -0.00006 0.00000 -0.00002 -0.00002 2.04592 R2 2.04685 -0.00004 0.00000 0.00011 0.00011 2.04697 R3 2.60996 -0.00042 0.00000 0.00099 0.00099 2.61095 R4 4.01604 0.00039 0.00000 -0.01310 -0.01309 4.00295 R5 4.41344 0.00002 0.00000 -0.00145 -0.00145 4.41199 R6 2.04781 -0.00010 0.00000 -0.00034 -0.00034 2.04747 R7 2.04701 -0.00017 0.00000 -0.00052 -0.00052 2.04649 R8 3.99039 0.00059 0.00000 -0.00008 -0.00008 3.99031 R9 4.40606 0.00013 0.00000 0.00277 0.00277 4.40883 R10 4.30444 -0.00004 0.00000 -0.00043 -0.00043 4.30402 R11 2.05188 -0.00007 0.00000 -0.00019 -0.00019 2.05169 R12 2.04502 -0.00008 0.00000 -0.00031 -0.00031 2.04471 R13 2.60704 -0.00037 0.00000 0.00068 0.00068 2.60772 R14 2.05930 0.00001 0.00000 -0.00024 -0.00024 2.05907 R15 2.66653 0.00079 0.00000 0.00041 0.00041 2.66695 R16 2.05961 0.00001 0.00000 -0.00038 -0.00038 2.05923 R17 2.60530 -0.00014 0.00000 0.00139 0.00139 2.60669 R18 2.05113 -0.00006 0.00000 0.00013 0.00014 2.05127 R19 2.04427 -0.00003 0.00000 0.00006 0.00006 2.04434 A1 1.99320 0.00000 0.00000 0.00015 0.00015 1.99335 A2 2.11105 0.00002 0.00000 -0.00028 -0.00028 2.11077 A3 1.56287 -0.00010 0.00000 -0.00027 -0.00027 1.56260 A4 1.28036 -0.00008 0.00000 0.00061 0.00061 1.28097 A5 2.10742 0.00003 0.00000 -0.00123 -0.00124 2.10618 A6 1.56708 -0.00004 0.00000 0.00398 0.00399 1.57107 A7 2.03676 -0.00006 0.00000 0.00463 0.00462 2.04138 A8 1.91746 0.00003 0.00000 -0.00012 -0.00012 1.91734 A9 1.72279 0.00003 0.00000 -0.00158 -0.00157 1.72122 A10 2.10553 0.00005 0.00000 -0.00028 -0.00028 2.10525 A11 2.10911 0.00000 0.00000 0.00057 0.00057 2.10968 A12 1.91911 0.00000 0.00000 -0.00080 -0.00081 1.91830 A13 1.72158 0.00000 0.00000 -0.00062 -0.00063 1.72095 A14 1.99195 0.00000 0.00000 0.00072 0.00072 1.99267 A15 1.57383 -0.00005 0.00000 0.00010 0.00010 1.57394 A16 2.04515 -0.00008 0.00000 -0.00017 -0.00017 2.04498 A17 1.56711 -0.00009 0.00000 -0.00166 -0.00166 1.56545 A18 1.78346 -0.00009 0.00000 -0.00289 -0.00289 1.78057 A19 1.74532 0.00010 0.00000 -0.00004 -0.00004 1.74528 A20 1.97785 0.00003 0.00000 0.00061 0.00061 1.97846 A21 2.12481 0.00008 0.00000 -0.00044 -0.00044 2.12437 A22 2.11037 -0.00004 0.00000 0.00037 0.00037 2.11074 A23 1.41819 0.00018 0.00000 -0.00148 -0.00148 1.41671 A24 2.09649 0.00002 0.00000 0.00050 0.00049 2.09699 A25 2.10820 -0.00009 0.00000 -0.00169 -0.00168 2.10652 A26 2.06468 0.00006 0.00000 0.00090 0.00090 2.06558 A27 2.06412 0.00009 0.00000 0.00120 0.00120 2.06532 A28 2.10896 -0.00014 0.00000 -0.00211 -0.00210 2.10686 A29 2.09649 0.00005 0.00000 0.00051 0.00050 2.09700 A30 1.74050 0.00011 0.00000 0.00237 0.00237 1.74286 A31 1.78422 -0.00011 0.00000 -0.00385 -0.00385 1.78037 A32 2.12641 0.00006 0.00000 -0.00063 -0.00064 2.12578 A33 2.11193 0.00000 0.00000 -0.00021 -0.00021 2.11172 A34 1.97943 0.00000 0.00000 -0.00067 -0.00067 1.97876 D1 -2.71536 -0.00014 0.00000 0.00081 0.00081 -2.71455 D2 -0.00826 0.00001 0.00000 0.00374 0.00374 -0.00452 D3 1.77642 -0.00010 0.00000 0.00137 0.00137 1.77779 D4 1.31940 -0.00006 0.00000 0.00176 0.00176 1.32116 D5 0.00601 -0.00002 0.00000 -0.00298 -0.00298 0.00304 D6 2.71311 0.00013 0.00000 -0.00004 -0.00004 2.71307 D7 -1.78539 0.00002 0.00000 -0.00241 -0.00241 -1.78780 D8 -2.24242 0.00006 0.00000 -0.00202 -0.00202 -2.24443 D9 1.78869 -0.00003 0.00000 0.00137 0.00137 1.79006 D10 -1.78740 0.00012 0.00000 0.00430 0.00431 -1.78310 D11 -0.00272 0.00000 0.00000 0.00193 0.00194 -0.00078 D12 -0.45974 0.00004 0.00000 0.00233 0.00233 -0.45741 D13 2.24553 -0.00005 0.00000 0.00101 0.00101 2.24654 D14 -1.33056 0.00010 0.00000 0.00395 0.00395 -1.32661 D15 0.45413 -0.00002 0.00000 0.00158 0.00157 0.45570 D16 -0.00290 0.00002 0.00000 0.00197 0.00197 -0.00093 D17 -3.05071 -0.00003 0.00000 -0.00311 -0.00311 -3.05382 D18 1.05288 -0.00003 0.00000 -0.00240 -0.00240 1.05048 D19 1.23922 -0.00003 0.00000 -0.00322 -0.00323 1.23600 D20 -0.94038 -0.00003 0.00000 -0.00251 -0.00251 -0.94288 D21 -0.90467 -0.00005 0.00000 -0.00356 -0.00356 -0.90823 D22 -3.08427 -0.00005 0.00000 -0.00284 -0.00284 -3.08711 D23 3.08930 0.00005 0.00000 -0.00070 -0.00070 3.08860 D24 0.90981 0.00008 0.00000 -0.00003 -0.00003 0.90978 D25 0.94417 0.00002 0.00000 -0.00025 -0.00025 0.94392 D26 -1.23532 0.00005 0.00000 0.00042 0.00042 -1.23490 D27 -1.04777 0.00001 0.00000 -0.00097 -0.00097 -1.04874 D28 3.05593 0.00005 0.00000 -0.00030 -0.00030 3.05563 D29 -0.87067 -0.00011 0.00000 0.00006 0.00006 -0.87061 D30 1.38750 -0.00013 0.00000 -0.00243 -0.00243 1.38507 D31 -2.14488 0.00004 0.00000 -0.00089 -0.00089 -2.14577 D32 1.91839 -0.00001 0.00000 -0.00136 -0.00136 1.91703 D33 -1.04235 0.00005 0.00000 0.00040 0.00040 -1.04195 D34 -2.73739 -0.00016 0.00000 0.00040 0.00040 -2.73699 D35 0.58505 -0.00010 0.00000 0.00217 0.00217 0.58722 D36 -0.01575 0.00005 0.00000 0.00209 0.00210 -0.01366 D37 -2.97649 0.00010 0.00000 0.00386 0.00386 -2.97263 D38 2.96304 -0.00005 0.00000 -0.00117 -0.00116 2.96188 D39 -0.00224 0.00001 0.00000 0.00133 0.00133 -0.00091 D40 -0.00092 0.00001 0.00000 0.00060 0.00060 -0.00032 D41 -2.96621 0.00006 0.00000 0.00310 0.00310 -2.96310 D42 1.03786 -0.00002 0.00000 0.00184 0.00185 1.03971 D43 -0.57719 0.00009 0.00000 -0.00599 -0.00599 -0.58318 D44 2.97018 -0.00008 0.00000 -0.00134 -0.00134 2.96884 D45 -1.92417 0.00003 0.00000 0.00432 0.00433 -1.91984 D46 2.74396 0.00014 0.00000 -0.00351 -0.00351 2.74045 D47 0.00814 -0.00003 0.00000 0.00114 0.00115 0.00929 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.012935 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy= 1.641479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384411 -0.824466 -0.238772 2 1 0 -1.845240 -1.430263 0.531152 3 1 0 -1.180114 -1.356631 -1.159859 4 6 0 -1.514870 0.551007 -0.233444 5 1 0 -1.417527 1.118171 -1.151467 6 1 0 -2.084683 1.052217 0.539145 7 6 0 0.251436 1.437990 0.509662 8 1 0 -0.012253 1.037448 1.483722 9 1 0 0.034379 2.492986 0.406572 10 6 0 1.186264 0.823771 -0.298476 11 1 0 1.709976 1.397082 -1.062868 12 6 0 1.322411 -0.580925 -0.303497 13 1 0 1.945814 -1.037369 -1.071918 14 6 0 0.524752 -1.368948 0.499940 15 1 0 0.186819 -1.033529 1.475424 16 1 0 0.511117 -2.444826 0.387559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082652 0.000000 3 H 1.083208 1.818607 0.000000 4 C 1.381656 2.149229 2.146949 0.000000 5 H 2.146613 3.083612 2.486178 1.083474 0.000000 6 H 2.148831 2.494014 3.083409 1.082956 1.818686 7 C 2.890477 3.552941 3.556198 2.111583 2.376356 8 H 2.883839 3.218202 3.752871 2.333055 2.987563 9 H 3.665368 4.352054 4.329926 2.565361 2.534884 10 C 3.054279 3.867683 3.331048 2.715650 2.755720 11 H 3.897389 4.813973 3.993115 3.435610 3.141165 12 C 2.718527 3.384084 2.756395 3.055543 3.333653 13 H 3.439456 4.134765 3.143420 3.899014 3.995591 14 C 2.118268 2.370990 2.379423 2.895538 3.561651 15 H 2.334724 2.275590 2.986238 2.885608 3.755569 16 H 2.571164 2.569508 2.537506 3.669507 4.333961 6 7 8 9 10 6 H 0.000000 7 C 2.367940 0.000000 8 H 2.277589 1.085707 0.000000 9 H 2.565895 1.082015 1.811358 0.000000 10 C 3.384212 1.379948 2.158317 2.147140 0.000000 11 H 4.133378 2.145195 3.095243 2.483522 1.089612 12 C 3.871110 2.425744 2.755832 3.407661 1.411288 13 H 4.817344 3.391123 3.830168 4.278191 2.153827 14 C 3.559878 2.820231 2.654608 3.894062 2.425507 15 H 3.222837 2.654295 2.080539 3.688088 2.755935 16 H 4.357805 3.893405 3.688050 4.960809 3.407374 11 12 13 14 15 11 H 0.000000 12 C 2.153918 0.000000 13 H 2.445865 1.089698 0.000000 14 C 3.390877 1.379403 2.144784 0.000000 15 H 3.830249 2.158467 3.095647 1.085483 0.000000 16 H 4.277997 2.147064 2.483820 1.081817 1.811181 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 -1.446238 -0.712478 -0.254351 2 1 0 -1.963418 -1.277286 0.510929 3 1 0 -1.273630 -1.262011 -1.171716 4 6 0 -1.466646 0.669028 -0.253443 5 1 0 -1.313012 1.223855 -1.171310 6 1 0 -2.004206 1.216394 0.510895 7 6 0 0.355422 1.414622 0.510060 8 1 0 0.048578 1.039314 1.481529 9 1 0 0.224486 2.483247 0.402116 10 6 0 1.248235 0.725401 -0.284997 11 1 0 1.825434 1.252831 -1.043887 12 6 0 1.271979 -0.685686 -0.285467 13 1 0 1.866472 -1.192689 -1.045052 14 6 0 0.404119 -1.405188 0.509447 15 1 0 0.081947 -1.040957 1.479919 16 1 0 0.306123 -2.476889 0.399076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994004 3.8655088 2.4555829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0446546644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000300 0.000223 0.008269 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112861181244 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0054 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 0.000088160 -0.000049518 0.000052831 2 1 -0.000019882 -0.000000879 0.000019740 3 1 0.000035848 -0.000006039 -0.000005657 4 6 -0.000160934 0.000037267 -0.000042893 5 1 0.000037129 -0.000000738 0.000025087 6 1 0.000062934 -0.000000955 0.000012351 7 6 0.000152961 0.000060619 0.000054863 8 1 -0.000076442 -0.000007163 -0.000063559 9 1 -0.000004960 -0.000012860 0.000000290 10 6 -0.000019711 -0.000109449 0.000019332 11 1 -0.000008708 -0.000005747 -0.000009598 12 6 0.000070013 0.000212029 -0.000092394 13 1 -0.000004890 0.000006546 -0.000005995 14 6 -0.000190212 -0.000102116 0.000026690 15 1 -0.000022532 0.000010694 -0.000018545 16 1 0.000061225 -0.000031689 0.000027454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212029 RMS 0.000067058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156301 RMS 0.000026183 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08917 0.00120 0.00617 0.00702 0.00822 Eigenvalues --- 0.01297 0.01358 0.01496 0.01585 0.01870 Eigenvalues --- 0.02093 0.02328 0.02593 0.02775 0.03042 Eigenvalues --- 0.03409 0.03973 0.04417 0.04844 0.05394 Eigenvalues --- 0.05821 0.06212 0.06568 0.08036 0.09342 Eigenvalues --- 0.10746 0.10980 0.12112 0.21776 0.22680 Eigenvalues --- 0.24980 0.26101 0.26431 0.27084 0.27231 Eigenvalues --- 0.27338 0.27684 0.27930 0.39805 0.60888 Eigenvalues --- 0.62334 0.68603 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 -0.55732 -0.50284 -0.22040 -0.20084 0.18282 A23 D34 D6 R15 D1 1 -0.17170 0.16449 -0.14906 -0.14746 0.14398 RFO step: Lambda0=6.929293250D-10 Lambda=-2.09659342D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226693 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04592 0.00002 0.00000 0.00027 0.00027 2.04619 R2 2.04697 0.00001 0.00000 0.00021 0.00021 2.04718 R3 2.61095 0.00007 0.00000 0.00013 0.00013 2.61108 R4 4.00295 -0.00005 0.00000 -0.00756 -0.00756 3.99539 R5 4.41199 -0.00002 0.00000 -0.00384 -0.00384 4.40815 R6 2.04747 -0.00002 0.00000 -0.00029 -0.00029 2.04718 R7 2.04649 -0.00002 0.00000 -0.00033 -0.00033 2.04616 R8 3.99031 0.00005 0.00000 0.00665 0.00665 3.99697 R9 4.40883 -0.00002 0.00000 -0.00048 -0.00048 4.40835 R10 4.30402 -0.00002 0.00000 -0.00582 -0.00582 4.29820 R11 2.05169 -0.00001 0.00000 -0.00030 -0.00030 2.05139 R12 2.04471 -0.00001 0.00000 -0.00016 -0.00016 2.04456 R13 2.60772 -0.00002 0.00000 -0.00032 -0.00031 2.60741 R14 2.05907 0.00000 0.00000 0.00012 0.00012 2.05919 R15 2.66695 -0.00010 0.00000 -0.00043 -0.00043 2.66652 R16 2.05923 0.00000 0.00000 -0.00005 -0.00005 2.05918 R17 2.60669 0.00016 0.00000 0.00061 0.00061 2.60730 R18 2.05127 0.00000 0.00000 0.00011 0.00012 2.05138 R19 2.04434 0.00003 0.00000 0.00023 0.00023 2.04456 A1 1.99335 0.00001 0.00000 -0.00028 -0.00029 1.99306 A2 2.11077 0.00000 0.00000 -0.00058 -0.00058 2.11019 A3 1.56260 0.00000 0.00000 0.00085 0.00085 1.56345 A4 1.28097 0.00000 0.00000 0.00194 0.00194 1.28291 A5 2.10618 -0.00001 0.00000 -0.00073 -0.00074 2.10545 A6 1.57107 -0.00001 0.00000 0.00269 0.00269 1.57376 A7 2.04138 -0.00001 0.00000 0.00357 0.00357 2.04495 A8 1.91734 0.00001 0.00000 0.00048 0.00048 1.91781 A9 1.72122 0.00001 0.00000 -0.00141 -0.00142 1.71980 A10 2.10525 0.00000 0.00000 0.00058 0.00058 2.10583 A11 2.10968 0.00001 0.00000 0.00041 0.00041 2.11009 A12 1.91830 -0.00002 0.00000 -0.00025 -0.00026 1.91804 A13 1.72095 -0.00001 0.00000 0.00177 0.00176 1.72272 A14 1.99267 0.00000 0.00000 0.00075 0.00075 1.99342 A15 1.57394 -0.00001 0.00000 -0.00306 -0.00306 1.57088 A16 2.04498 -0.00001 0.00000 -0.00358 -0.00358 2.04140 A17 1.56545 0.00000 0.00000 -0.00095 -0.00095 1.56450 A18 1.78057 0.00000 0.00000 0.00070 0.00071 1.78127 A19 1.74528 -0.00001 0.00000 -0.00094 -0.00094 1.74435 A20 1.97846 -0.00001 0.00000 0.00012 0.00012 1.97858 A21 2.12437 0.00002 0.00000 0.00101 0.00100 2.12537 A22 2.11074 0.00000 0.00000 0.00028 0.00028 2.11102 A23 1.41671 0.00003 0.00000 0.00478 0.00478 1.42149 A24 2.09699 -0.00001 0.00000 -0.00024 -0.00024 2.09675 A25 2.10652 0.00003 0.00000 0.00047 0.00047 2.10699 A26 2.06558 -0.00002 0.00000 -0.00017 -0.00017 2.06541 A27 2.06532 -0.00001 0.00000 0.00016 0.00016 2.06548 A28 2.10686 0.00001 0.00000 -0.00005 -0.00005 2.10681 A29 2.09700 0.00000 0.00000 -0.00018 -0.00018 2.09681 A30 1.74286 -0.00002 0.00000 0.00091 0.00091 1.74377 A31 1.78037 0.00004 0.00000 0.00113 0.00113 1.78150 A32 2.12578 -0.00002 0.00000 -0.00045 -0.00045 2.12533 A33 2.11172 0.00000 0.00000 -0.00060 -0.00061 2.11111 A34 1.97876 0.00000 0.00000 -0.00031 -0.00032 1.97844 D1 -2.71455 -0.00001 0.00000 0.00195 0.00195 -2.71260 D2 -0.00452 0.00002 0.00000 0.00687 0.00687 0.00235 D3 1.77779 0.00001 0.00000 0.00570 0.00570 1.78349 D4 1.32116 0.00001 0.00000 0.00480 0.00481 1.32597 D5 0.00304 -0.00001 0.00000 -0.00254 -0.00254 0.00050 D6 2.71307 0.00002 0.00000 0.00239 0.00239 2.71546 D7 -1.78780 0.00002 0.00000 0.00122 0.00122 -1.78659 D8 -2.24443 0.00001 0.00000 0.00032 0.00033 -2.24411 D9 1.79006 -0.00002 0.00000 0.00083 0.00083 1.79089 D10 -1.78310 0.00001 0.00000 0.00575 0.00576 -1.77734 D11 -0.00078 0.00000 0.00000 0.00458 0.00458 0.00380 D12 -0.45741 0.00000 0.00000 0.00369 0.00369 -0.45372 D13 2.24654 -0.00001 0.00000 0.00051 0.00051 2.24705 D14 -1.32661 0.00002 0.00000 0.00544 0.00544 -1.32118 D15 0.45570 0.00001 0.00000 0.00427 0.00426 0.45996 D16 -0.00093 0.00001 0.00000 0.00337 0.00337 0.00244 D17 -3.05382 0.00002 0.00000 -0.00358 -0.00358 -3.05740 D18 1.05048 0.00001 0.00000 -0.00368 -0.00368 1.04680 D19 1.23600 0.00001 0.00000 -0.00327 -0.00327 1.23273 D20 -0.94288 0.00000 0.00000 -0.00337 -0.00336 -0.94625 D21 -0.90823 0.00003 0.00000 -0.00374 -0.00374 -0.91197 D22 -3.08711 0.00001 0.00000 -0.00383 -0.00383 -3.09095 D23 3.08860 0.00000 0.00000 -0.00414 -0.00414 3.08447 D24 0.90978 0.00000 0.00000 -0.00434 -0.00434 0.90545 D25 0.94392 0.00000 0.00000 -0.00339 -0.00339 0.94054 D26 -1.23490 0.00001 0.00000 -0.00359 -0.00359 -1.23848 D27 -1.04874 0.00001 0.00000 -0.00415 -0.00415 -1.05289 D28 3.05563 0.00001 0.00000 -0.00436 -0.00435 3.05128 D29 -0.87061 -0.00001 0.00000 0.00219 0.00220 -0.86841 D30 1.38507 0.00000 0.00000 0.00060 0.00061 1.38567 D31 -2.14577 0.00003 0.00000 0.00441 0.00441 -2.14136 D32 1.91703 0.00000 0.00000 0.00200 0.00200 1.91902 D33 -1.04195 0.00000 0.00000 0.00162 0.00162 -1.04032 D34 -2.73699 -0.00003 0.00000 -0.00240 -0.00240 -2.73939 D35 0.58722 -0.00003 0.00000 -0.00277 -0.00277 0.58445 D36 -0.01366 0.00001 0.00000 0.00167 0.00167 -0.01199 D37 -2.97263 0.00001 0.00000 0.00130 0.00130 -2.97133 D38 2.96188 0.00001 0.00000 0.00134 0.00134 2.96321 D39 -0.00091 0.00000 0.00000 0.00181 0.00181 0.00090 D40 -0.00032 0.00001 0.00000 0.00098 0.00098 0.00066 D41 -2.96310 0.00000 0.00000 0.00145 0.00145 -2.96165 D42 1.03971 0.00001 0.00000 0.00112 0.00112 1.04083 D43 -0.58318 0.00002 0.00000 -0.00116 -0.00116 -0.58434 D44 2.96884 0.00005 0.00000 0.00291 0.00291 2.97175 D45 -1.91984 0.00000 0.00000 0.00156 0.00156 -1.91828 D46 2.74045 0.00000 0.00000 -0.00072 -0.00072 2.73974 D47 0.00929 0.00004 0.00000 0.00335 0.00335 0.01264 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007626 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-1.047923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382751 -0.825845 -0.239880 2 1 0 -1.845007 -1.433817 0.527672 3 1 0 -1.178592 -1.355348 -1.162663 4 6 0 -1.516054 0.549413 -0.231982 5 1 0 -1.418934 1.119044 -1.148318 6 1 0 -2.083827 1.048585 0.543180 7 6 0 0.253482 1.439854 0.509314 8 1 0 -0.012516 1.040000 1.482851 9 1 0 0.036632 2.494674 0.404866 10 6 0 1.186829 0.823805 -0.298859 11 1 0 1.710856 1.396098 -1.063892 12 6 0 1.321666 -0.580791 -0.303171 13 1 0 1.945035 -1.038303 -1.070948 14 6 0 0.522231 -1.367879 0.499969 15 1 0 0.184698 -1.031698 1.475397 16 1 0 0.510123 -2.444077 0.389339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083321 1.818653 0.000000 4 C 1.381726 2.149066 2.146664 0.000000 5 H 2.146896 3.083436 2.486079 1.083320 0.000000 6 H 2.148994 2.493911 3.083545 1.082781 1.818849 7 C 2.893430 3.558367 3.558019 2.115103 2.376475 8 H 2.885606 3.223377 3.754487 2.332800 2.984512 9 H 3.668268 4.357601 4.330888 2.569134 2.534445 10 C 3.054107 3.869372 3.330178 2.717599 2.756583 11 H 3.896977 4.815148 3.991130 3.438299 3.143163 12 C 2.716235 3.383160 2.754988 3.055338 3.333857 13 H 3.436564 4.132364 3.141015 3.899211 3.997052 14 C 2.114269 2.368318 2.378508 2.892468 3.559461 15 H 2.332691 2.275870 2.987084 2.882293 3.752494 16 H 2.568573 2.566398 2.538858 3.667754 4.333761 6 7 8 9 10 6 H 0.000000 7 C 2.370074 0.000000 8 H 2.274508 1.085548 0.000000 9 H 2.570341 1.081933 1.811227 0.000000 10 C 3.384783 1.379782 2.158625 2.147088 0.000000 11 H 4.135586 2.144954 3.095597 2.483374 1.089678 12 C 3.868923 2.425727 2.756244 3.407508 1.411059 13 H 4.815833 3.391141 3.830567 4.278079 2.153705 14 C 3.554252 2.820581 2.655164 3.894120 2.425551 15 H 3.216024 2.654546 2.081077 3.688260 2.755929 16 H 4.353267 3.894249 3.688863 4.961421 3.407433 11 12 13 14 15 11 H 0.000000 12 C 2.153660 0.000000 13 H 2.445649 1.089673 0.000000 14 C 3.390879 1.379724 2.144941 0.000000 15 H 3.830319 2.158545 3.095594 1.085544 0.000000 16 H 4.277917 2.147093 2.483467 1.081936 1.811143 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 -1.456114 -0.690403 -0.255284 2 1 0 -1.984214 -1.248242 0.507848 3 1 0 -1.292220 -1.240585 -1.173991 4 6 0 -1.456779 0.691321 -0.252674 5 1 0 -1.293916 1.245489 -1.169165 6 1 0 -1.983641 1.245662 0.513836 7 6 0 0.380685 1.410560 0.508958 8 1 0 0.065331 1.041817 1.480037 9 1 0 0.267492 2.480921 0.398994 10 6 0 1.260588 0.704653 -0.285563 11 1 0 1.846709 1.221057 -1.045291 12 6 0 1.259917 -0.706406 -0.284491 13 1 0 1.846023 -1.224591 -1.043011 14 6 0 0.378571 -1.410021 0.510364 15 1 0 0.062700 -1.039258 1.480501 16 1 0 0.264525 -2.480497 0.402386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991798 3.8662552 2.4556275 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471389254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000348 0.000075 0.008183 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860440942 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0054 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 -0.000049625 -0.000047851 0.000011763 2 1 -0.000000318 -0.000001398 0.000018040 3 1 0.000039285 -0.000021520 0.000002527 4 6 0.000052979 0.000061967 -0.000007562 5 1 -0.000013753 -0.000002080 -0.000005329 6 1 -0.000003285 0.000007363 -0.000007236 7 6 0.000003295 -0.000007020 -0.000000051 8 1 0.000006981 -0.000011586 -0.000010665 9 1 -0.000001772 -0.000005109 0.000005258 10 6 -0.000021730 0.000049281 0.000012731 11 1 0.000007335 0.000001645 0.000003330 12 6 0.000025390 0.000020558 -0.000050511 13 1 0.000006380 0.000001881 0.000000083 14 6 -0.000058083 -0.000053357 0.000021702 15 1 0.000008110 0.000008896 0.000014549 16 1 -0.000001189 -0.000001671 -0.000008628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061967 RMS 0.000024413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072472 RMS 0.000012715 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08849 0.00223 0.00577 0.00676 0.00816 Eigenvalues --- 0.01273 0.01354 0.01498 0.01571 0.01858 Eigenvalues --- 0.02090 0.02349 0.02589 0.02771 0.03037 Eigenvalues --- 0.03436 0.03985 0.04414 0.04834 0.05397 Eigenvalues --- 0.05822 0.06211 0.06564 0.08033 0.09361 Eigenvalues --- 0.10748 0.10980 0.12113 0.21779 0.22680 Eigenvalues --- 0.24983 0.26101 0.26434 0.27084 0.27231 Eigenvalues --- 0.27338 0.27684 0.27930 0.39988 0.60881 Eigenvalues --- 0.62331 0.68633 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 -0.55874 -0.50138 -0.22379 -0.20004 0.18564 A23 D34 D6 D1 R15 1 -0.17244 0.16502 -0.14808 0.14416 -0.14163 RFO step: Lambda0=7.042786819D-09 Lambda=-4.02859243D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115539 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00001 0.00000 -0.00001 -0.00001 2.04618 R2 2.04718 0.00002 0.00000 0.00000 0.00000 2.04718 R3 2.61108 0.00006 0.00000 0.00002 0.00002 2.61110 R4 3.99539 -0.00003 0.00000 0.00090 0.00090 3.99629 R5 4.40815 0.00001 0.00000 0.00044 0.00044 4.40858 R6 2.04718 0.00000 0.00000 0.00003 0.00003 2.04721 R7 2.04616 0.00000 0.00000 0.00004 0.00004 2.04620 R8 3.99697 -0.00001 0.00000 -0.00082 -0.00082 3.99615 R9 4.40835 -0.00001 0.00000 0.00025 0.00025 4.40860 R10 4.29820 0.00000 0.00000 0.00134 0.00135 4.29954 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04456 -0.00001 0.00000 -0.00001 -0.00001 2.04455 R13 2.60741 -0.00002 0.00000 -0.00002 -0.00002 2.60739 R14 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R15 2.66652 0.00003 0.00000 0.00012 0.00012 2.66664 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60730 0.00007 0.00000 0.00001 0.00001 2.60731 R18 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R19 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04453 A1 1.99306 0.00000 0.00000 0.00010 0.00010 1.99316 A2 2.11019 0.00000 0.00000 -0.00002 -0.00002 2.11018 A3 1.56345 0.00000 0.00000 0.00053 0.00053 1.56398 A4 1.28291 0.00000 0.00000 -0.00024 -0.00024 1.28267 A5 2.10545 0.00001 0.00000 0.00027 0.00026 2.10571 A6 1.57376 -0.00001 0.00000 -0.00135 -0.00135 1.57241 A7 2.04495 -0.00001 0.00000 -0.00160 -0.00160 2.04335 A8 1.91781 0.00000 0.00000 -0.00005 -0.00005 1.91777 A9 1.71980 0.00000 0.00000 0.00088 0.00088 1.72068 A10 2.10583 0.00001 0.00000 -0.00012 -0.00012 2.10572 A11 2.11009 -0.00001 0.00000 0.00002 0.00002 2.11011 A12 1.91804 0.00000 0.00000 -0.00001 -0.00001 1.91803 A13 1.72272 -0.00001 0.00000 -0.00109 -0.00109 1.72162 A14 1.99342 0.00000 0.00000 -0.00018 -0.00018 1.99323 A15 1.57088 0.00000 0.00000 0.00112 0.00112 1.57201 A16 2.04140 0.00000 0.00000 0.00136 0.00136 2.04277 A17 1.56450 0.00000 0.00000 -0.00043 -0.00043 1.56407 A18 1.78127 0.00000 0.00000 -0.00002 -0.00002 1.78125 A19 1.74435 0.00000 0.00000 -0.00016 -0.00016 1.74419 A20 1.97858 0.00001 0.00000 0.00006 0.00006 1.97864 A21 2.12537 0.00000 0.00000 -0.00024 -0.00024 2.12513 A22 2.11102 0.00000 0.00000 0.00006 0.00006 2.11108 A23 1.42149 0.00000 0.00000 -0.00139 -0.00139 1.42010 A24 2.09675 0.00000 0.00000 0.00011 0.00011 2.09686 A25 2.10699 0.00000 0.00000 -0.00017 -0.00017 2.10682 A26 2.06541 0.00000 0.00000 0.00006 0.00006 2.06546 A27 2.06548 0.00000 0.00000 -0.00004 -0.00004 2.06544 A28 2.10681 -0.00001 0.00000 0.00002 0.00002 2.10683 A29 2.09681 0.00001 0.00000 0.00005 0.00005 2.09686 A30 1.74377 -0.00001 0.00000 0.00014 0.00014 1.74391 A31 1.78150 0.00000 0.00000 -0.00034 -0.00034 1.78116 A32 2.12533 -0.00001 0.00000 -0.00004 -0.00004 2.12529 A33 2.11111 0.00001 0.00000 0.00006 0.00006 2.11117 A34 1.97844 0.00000 0.00000 0.00012 0.00012 1.97856 D1 -2.71260 0.00000 0.00000 -0.00073 -0.00073 -2.71334 D2 0.00235 0.00000 0.00000 -0.00154 -0.00154 0.00081 D3 1.78349 -0.00001 0.00000 -0.00209 -0.00209 1.78140 D4 1.32597 0.00000 0.00000 -0.00152 -0.00152 1.32445 D5 0.00050 0.00002 0.00000 0.00024 0.00024 0.00075 D6 2.71546 0.00001 0.00000 -0.00056 -0.00056 2.71489 D7 -1.78659 0.00001 0.00000 -0.00111 -0.00111 -1.78770 D8 -2.24411 0.00001 0.00000 -0.00055 -0.00055 -2.24466 D9 1.79089 0.00000 0.00000 -0.00137 -0.00137 1.78952 D10 -1.77734 0.00000 0.00000 -0.00218 -0.00217 -1.77952 D11 0.00380 -0.00001 0.00000 -0.00272 -0.00272 0.00107 D12 -0.45372 0.00000 0.00000 -0.00216 -0.00216 -0.45588 D13 2.24705 0.00000 0.00000 -0.00096 -0.00096 2.24610 D14 -1.32118 0.00000 0.00000 -0.00176 -0.00176 -1.32294 D15 0.45996 0.00000 0.00000 -0.00231 -0.00231 0.45765 D16 0.00244 0.00000 0.00000 -0.00175 -0.00175 0.00069 D17 -3.05740 0.00001 0.00000 0.00203 0.00203 -3.05537 D18 1.04680 0.00001 0.00000 0.00203 0.00203 1.04883 D19 1.23273 0.00001 0.00000 0.00192 0.00192 1.23465 D20 -0.94625 0.00001 0.00000 0.00193 0.00193 -0.94432 D21 -0.91197 0.00001 0.00000 0.00223 0.00223 -0.90974 D22 -3.09095 0.00001 0.00000 0.00223 0.00223 -3.08872 D23 3.08447 0.00002 0.00000 0.00244 0.00244 3.08691 D24 0.90545 0.00002 0.00000 0.00245 0.00245 0.90790 D25 0.94054 0.00000 0.00000 0.00209 0.00209 0.94262 D26 -1.23848 0.00001 0.00000 0.00210 0.00209 -1.23639 D27 -1.05289 0.00001 0.00000 0.00228 0.00228 -1.05061 D28 3.05128 0.00001 0.00000 0.00229 0.00229 3.05356 D29 -0.86841 -0.00001 0.00000 -0.00195 -0.00195 -0.87036 D30 1.38567 0.00000 0.00000 -0.00053 -0.00053 1.38515 D31 -2.14136 0.00000 0.00000 -0.00085 -0.00085 -2.14221 D32 1.91902 0.00000 0.00000 -0.00023 -0.00023 1.91879 D33 -1.04032 0.00000 0.00000 -0.00026 -0.00025 -1.04058 D34 -2.73939 0.00000 0.00000 0.00024 0.00024 -2.73916 D35 0.58445 0.00000 0.00000 0.00021 0.00021 0.58466 D36 -0.01199 0.00000 0.00000 -0.00012 -0.00012 -0.01211 D37 -2.97133 0.00000 0.00000 -0.00014 -0.00014 -2.97147 D38 2.96321 0.00000 0.00000 -0.00060 -0.00060 2.96262 D39 0.00090 -0.00001 0.00000 -0.00075 -0.00075 0.00015 D40 0.00066 0.00000 0.00000 -0.00062 -0.00062 0.00004 D41 -2.96165 -0.00001 0.00000 -0.00077 -0.00077 -2.96243 D42 1.04083 0.00001 0.00000 -0.00007 -0.00007 1.04076 D43 -0.58434 0.00000 0.00000 0.00009 0.00009 -0.58425 D44 2.97175 0.00000 0.00000 -0.00036 -0.00036 2.97139 D45 -1.91828 0.00000 0.00000 -0.00021 -0.00021 -1.91849 D46 2.73974 -0.00001 0.00000 -0.00005 -0.00005 2.73969 D47 0.01264 0.00000 0.00000 -0.00051 -0.00051 0.01213 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003999 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-1.979031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383283 -0.825747 -0.238996 2 1 0 -1.845538 -1.432305 0.529667 3 1 0 -1.179134 -1.356841 -1.160867 4 6 0 -1.515603 0.549625 -0.232935 5 1 0 -1.417907 1.117878 -1.150083 6 1 0 -2.083767 1.050197 0.541064 7 6 0 0.253107 1.439459 0.509823 8 1 0 -0.012754 1.038805 1.483082 9 1 0 0.036161 2.494335 0.406171 10 6 0 1.186748 0.824120 -0.298531 11 1 0 1.710938 1.396916 -1.063057 12 6 0 1.321655 -0.580533 -0.303602 13 1 0 1.944794 -1.037581 -1.071839 14 6 0 0.522657 -1.368083 0.499529 15 1 0 0.185527 -1.032345 1.475262 16 1 0 0.510268 -2.444185 0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082791 0.000000 3 H 1.083322 1.818707 0.000000 4 C 1.381735 2.149061 2.146831 0.000000 5 H 2.146848 3.083482 2.486235 1.083336 0.000000 6 H 2.149032 2.493933 3.083629 1.082801 1.818772 7 C 2.893036 3.556928 3.558345 2.114670 2.377181 8 H 2.884520 3.220945 3.753669 2.332931 2.985677 9 H 3.667970 4.355978 4.331756 2.568721 2.535917 10 C 3.054613 3.869383 3.331308 2.717048 2.756023 11 H 3.897885 4.815577 3.993152 3.437670 3.142468 12 C 2.716798 3.383927 2.755268 3.054878 3.332616 13 H 3.437236 4.133672 3.141461 3.898375 3.994982 14 C 2.114747 2.369258 2.377633 2.892855 3.559075 15 H 2.332922 2.275817 2.986097 2.883472 3.753252 16 H 2.568703 2.567828 2.536920 3.667811 4.332716 6 7 8 9 10 6 H 0.000000 7 C 2.369279 0.000000 8 H 2.275219 1.085560 0.000000 9 H 2.568624 1.081930 1.811270 0.000000 10 C 3.384125 1.379769 2.158481 2.147108 0.000000 11 H 4.134394 2.145002 3.095510 2.483513 1.089666 12 C 3.869062 2.425659 2.755929 3.407504 1.411125 13 H 4.815556 3.391045 3.830273 4.278063 2.153733 14 C 3.555736 2.820471 2.654647 3.894055 2.425627 15 H 3.218603 2.654516 2.080634 3.688189 2.755947 16 H 4.354664 3.894049 3.688302 4.961258 3.407495 11 12 13 14 15 11 H 0.000000 12 C 2.153745 0.000000 13 H 2.445719 1.089671 0.000000 14 C 3.391003 1.379729 2.144971 0.000000 15 H 3.830307 2.158536 3.095605 1.085556 0.000000 16 H 4.278057 2.147119 2.483561 1.081918 1.811210 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 -1.456290 -0.691011 -0.254392 2 1 0 -1.983982 -1.247712 0.509846 3 1 0 -1.292300 -1.242680 -1.172191 4 6 0 -1.456636 0.690724 -0.253591 5 1 0 -1.293607 1.243554 -1.170879 6 1 0 -1.984012 1.246220 0.511757 7 6 0 0.379574 1.410358 0.509487 8 1 0 0.064476 1.040637 1.480290 9 1 0 0.265742 2.480732 0.400329 10 6 0 1.260187 0.705579 -0.285227 11 1 0 1.846248 1.222772 -1.044447 12 6 0 1.260298 -0.705546 -0.284929 13 1 0 1.846479 -1.222946 -1.043923 14 6 0 0.379703 -1.410113 0.509923 15 1 0 0.064009 -1.039998 1.480378 16 1 0 0.265931 -2.480527 0.401218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992292 3.8661741 2.4556633 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470867673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000005 -0.000262 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860213193 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0054 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 0.000000986 -0.000026841 0.000008054 2 1 0.000010269 -0.000000129 0.000011641 3 1 0.000003833 -0.000004105 -0.000004879 4 6 -0.000000275 0.000037569 -0.000001946 5 1 0.000011034 0.000002612 0.000003935 6 1 -0.000006185 -0.000001147 -0.000003154 7 6 0.000003543 0.000007862 0.000006217 8 1 -0.000012299 -0.000002978 -0.000005196 9 1 -0.000000690 -0.000002260 0.000003650 10 6 0.000002452 -0.000023212 -0.000005551 11 1 -0.000000363 -0.000001544 -0.000001998 12 6 0.000015658 0.000043350 -0.000026877 13 1 0.000003927 0.000000763 0.000001981 14 6 -0.000044681 -0.000028900 0.000012020 15 1 0.000002727 0.000003756 0.000000481 16 1 0.000010064 -0.000004796 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044681 RMS 0.000014130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039656 RMS 0.000006506 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08828 0.00156 0.00564 0.00656 0.00816 Eigenvalues --- 0.01270 0.01354 0.01520 0.01589 0.01861 Eigenvalues --- 0.02086 0.02344 0.02591 0.02767 0.03041 Eigenvalues --- 0.03419 0.03989 0.04412 0.04833 0.05399 Eigenvalues --- 0.05824 0.06206 0.06565 0.08029 0.09372 Eigenvalues --- 0.10748 0.10980 0.12113 0.21778 0.22680 Eigenvalues --- 0.24984 0.26101 0.26434 0.27084 0.27231 Eigenvalues --- 0.27337 0.27684 0.27929 0.40022 0.60875 Eigenvalues --- 0.62330 0.68610 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 -0.56088 -0.50032 -0.22426 -0.20039 0.18449 A23 D34 D6 D1 R15 1 -0.17325 0.16388 -0.14868 0.14293 -0.14171 RFO step: Lambda0=3.641773008D-09 Lambda=-6.72394323D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048974 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R2 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R3 2.61110 0.00003 0.00000 0.00003 0.00003 2.61113 R4 3.99629 -0.00001 0.00000 0.00016 0.00016 3.99646 R5 4.40858 0.00000 0.00000 -0.00019 -0.00019 4.40840 R6 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R8 3.99615 0.00000 0.00000 -0.00009 -0.00009 3.99606 R9 4.40860 -0.00001 0.00000 -0.00011 -0.00011 4.40849 R10 4.29954 0.00000 0.00000 0.00058 0.00058 4.30013 R11 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 R12 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60739 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60731 0.00004 0.00000 0.00004 0.00004 2.60735 R18 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05140 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A1 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A2 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11015 A3 1.56398 0.00000 0.00000 -0.00005 -0.00005 1.56393 A4 1.28267 0.00000 0.00000 -0.00040 -0.00040 1.28226 A5 2.10571 0.00000 0.00000 0.00001 0.00001 2.10572 A6 1.57241 0.00000 0.00000 -0.00034 -0.00034 1.57207 A7 2.04335 0.00000 0.00000 -0.00041 -0.00041 2.04294 A8 1.91777 0.00000 0.00000 0.00020 0.00020 1.91796 A9 1.72068 0.00000 0.00000 0.00054 0.00054 1.72122 A10 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A11 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A12 1.91803 0.00000 0.00000 -0.00019 -0.00019 1.91784 A13 1.72162 0.00000 0.00000 -0.00056 -0.00056 1.72106 A14 1.99323 0.00000 0.00000 -0.00003 -0.00003 1.99320 A15 1.57201 0.00000 0.00000 0.00020 0.00021 1.57221 A16 2.04277 0.00000 0.00000 0.00032 0.00032 2.04309 A17 1.56407 0.00000 0.00000 0.00000 0.00000 1.56407 A18 1.78125 0.00000 0.00000 -0.00001 -0.00001 1.78124 A19 1.74419 0.00000 0.00000 -0.00012 -0.00012 1.74407 A20 1.97864 0.00000 0.00000 -0.00004 -0.00004 1.97860 A21 2.12513 0.00000 0.00000 0.00005 0.00005 2.12518 A22 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A23 1.42010 0.00000 0.00000 -0.00031 -0.00031 1.41979 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.10682 0.00001 0.00000 0.00001 0.00001 2.10683 A26 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A27 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10683 0.00000 0.00000 0.00003 0.00003 2.10685 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A30 1.74391 -0.00001 0.00000 0.00006 0.00006 1.74397 A31 1.78116 0.00001 0.00000 0.00024 0.00024 1.78140 A32 2.12529 -0.00001 0.00000 -0.00006 -0.00006 2.12523 A33 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11112 A34 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 D1 -2.71334 -0.00001 0.00000 -0.00092 -0.00092 -2.71426 D2 0.00081 0.00000 0.00000 -0.00093 -0.00093 -0.00012 D3 1.78140 0.00000 0.00000 -0.00106 -0.00106 1.78035 D4 1.32445 0.00000 0.00000 -0.00086 -0.00086 1.32359 D5 0.00075 0.00000 0.00000 -0.00069 -0.00069 0.00006 D6 2.71489 0.00000 0.00000 -0.00070 -0.00070 2.71420 D7 -1.78770 0.00000 0.00000 -0.00082 -0.00082 -1.78852 D8 -2.24466 0.00000 0.00000 -0.00063 -0.00063 -2.24528 D9 1.78952 0.00000 0.00000 -0.00098 -0.00098 1.78854 D10 -1.77952 0.00000 0.00000 -0.00099 -0.00099 -1.78051 D11 0.00107 0.00000 0.00000 -0.00111 -0.00111 -0.00004 D12 -0.45588 0.00000 0.00000 -0.00092 -0.00092 -0.45680 D13 2.24610 0.00000 0.00000 -0.00076 -0.00076 2.24533 D14 -1.32294 0.00000 0.00000 -0.00077 -0.00077 -1.32372 D15 0.45765 0.00000 0.00000 -0.00090 -0.00090 0.45675 D16 0.00069 0.00000 0.00000 -0.00070 -0.00070 -0.00001 D17 -3.05537 0.00000 0.00000 0.00098 0.00098 -3.05440 D18 1.04883 0.00000 0.00000 0.00093 0.00093 1.04976 D19 1.23465 0.00000 0.00000 0.00089 0.00089 1.23554 D20 -0.94432 0.00000 0.00000 0.00084 0.00084 -0.94349 D21 -0.90974 0.00000 0.00000 0.00097 0.00097 -0.90876 D22 -3.08872 0.00000 0.00000 0.00092 0.00092 -3.08779 D23 3.08691 0.00000 0.00000 0.00097 0.00097 3.08788 D24 0.90790 0.00000 0.00000 0.00097 0.00097 0.90886 D25 0.94262 0.00000 0.00000 0.00091 0.00091 0.94354 D26 -1.23639 0.00000 0.00000 0.00091 0.00091 -1.23548 D27 -1.05061 0.00000 0.00000 0.00094 0.00094 -1.04967 D28 3.05356 0.00000 0.00000 0.00094 0.00094 3.05450 D29 -0.87036 0.00000 0.00000 -0.00074 -0.00074 -0.87110 D30 1.38515 0.00000 0.00000 -0.00026 -0.00026 1.38488 D31 -2.14221 0.00000 0.00000 -0.00009 -0.00009 -2.14230 D32 1.91879 0.00000 0.00000 -0.00018 -0.00018 1.91861 D33 -1.04058 0.00000 0.00000 -0.00020 -0.00020 -1.04078 D34 -2.73916 0.00000 0.00000 -0.00027 -0.00027 -2.73943 D35 0.58466 -0.00001 0.00000 -0.00029 -0.00029 0.58437 D36 -0.01211 0.00000 0.00000 -0.00011 -0.00011 -0.01221 D37 -2.97147 0.00000 0.00000 -0.00013 -0.00012 -2.97160 D38 2.96262 0.00000 0.00000 0.00001 0.00001 2.96262 D39 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D40 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D41 -2.96243 0.00000 0.00000 -0.00015 -0.00015 -2.96258 D42 1.04076 0.00000 0.00000 -0.00018 -0.00018 1.04058 D43 -0.58425 0.00000 0.00000 0.00001 0.00001 -0.58424 D44 2.97139 0.00001 0.00000 0.00014 0.00014 2.97153 D45 -1.91849 0.00000 0.00000 -0.00032 -0.00032 -1.91881 D46 2.73969 0.00000 0.00000 -0.00013 -0.00013 2.73955 D47 0.01213 0.00000 0.00000 0.00000 0.00000 0.01213 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-3.179863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383430 -0.825645 -0.238597 2 1 0 -1.845448 -1.431629 0.530661 3 1 0 -1.179565 -1.357341 -1.160193 4 6 0 -1.515528 0.549766 -0.233334 5 1 0 -1.417311 1.117521 -1.150731 6 1 0 -2.083977 1.050861 0.540118 7 6 0 0.253003 1.439314 0.510058 8 1 0 -0.013083 1.038341 1.483130 9 1 0 0.036069 2.494220 0.406739 10 6 0 1.186675 0.824177 -0.298413 11 1 0 1.710865 1.397157 -1.062806 12 6 0 1.321644 -0.580452 -0.303786 13 1 0 1.944816 -1.037312 -1.072109 14 6 0 0.522782 -1.368244 0.499281 15 1 0 0.185773 -1.032688 1.475113 16 1 0 0.510584 -2.444331 0.387743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381749 2.149060 2.146857 0.000000 5 H 2.146865 3.083593 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892825 3.556154 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753283 2.332872 2.985859 9 H 3.667824 4.355198 4.332155 2.568666 2.536400 10 C 3.054657 3.869082 3.331783 2.716880 2.755584 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141963 3.898248 3.994169 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275302 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536583 3.668171 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085565 0.000000 9 H 2.568204 1.081925 1.811248 0.000000 10 C 3.384034 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145003 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407515 1.411109 13 H 4.815695 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654574 3.894109 2.425651 15 H 3.219807 2.654552 2.080570 3.688213 2.755930 16 H 4.355609 3.894099 3.688238 4.961332 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445702 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081921 1.811246 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 -1.455805 -0.692185 -0.254014 2 1 0 -1.982734 -1.248806 0.510808 3 1 0 -1.291658 -1.244273 -1.171541 4 6 0 -1.457134 0.689564 -0.253997 5 1 0 -1.294104 1.242000 -1.171519 6 1 0 -1.985238 1.245134 0.510796 7 6 0 0.378217 1.410545 0.509747 8 1 0 0.063178 1.040240 1.480354 9 1 0 0.263453 2.480848 0.400930 10 6 0 1.259514 0.706747 -0.285077 11 1 0 1.845145 1.224646 -1.044151 12 6 0 1.260936 -0.704361 -0.285092 13 1 0 1.847637 -1.221054 -1.044167 14 6 0 0.381064 -1.409965 0.509679 15 1 0 0.065131 -1.040328 1.480235 16 1 0 0.268431 -2.480481 0.400772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991601 3.8661868 2.4556513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469434950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000004 -0.000439 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860182450 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0054 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 -0.000002942 -0.000013214 -0.000004178 2 1 -0.000001332 -0.000000552 0.000001768 3 1 0.000003051 -0.000001659 0.000001066 4 6 0.000001887 0.000008497 0.000004198 5 1 0.000003559 0.000000253 0.000000266 6 1 0.000002343 -0.000000682 0.000001644 7 6 -0.000004647 0.000005382 0.000003440 8 1 -0.000003148 -0.000000894 -0.000003848 9 1 0.000002403 0.000000389 0.000000487 10 6 0.000002640 -0.000003680 -0.000002237 11 1 0.000000133 -0.000000098 -0.000000160 12 6 0.000004990 0.000009306 -0.000008199 13 1 0.000000184 0.000000381 -0.000000430 14 6 -0.000007268 -0.000003933 0.000003775 15 1 -0.000000081 0.000000630 0.000001805 16 1 -0.000001771 -0.000000127 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013214 RMS 0.000003879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012384 RMS 0.000002095 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08857 0.00158 0.00550 0.00642 0.00817 Eigenvalues --- 0.01262 0.01353 0.01527 0.01597 0.01864 Eigenvalues --- 0.02082 0.02341 0.02587 0.02759 0.03040 Eigenvalues --- 0.03414 0.03993 0.04407 0.04825 0.05401 Eigenvalues --- 0.05826 0.06201 0.06565 0.08027 0.09383 Eigenvalues --- 0.10748 0.10979 0.12112 0.21778 0.22680 Eigenvalues --- 0.24985 0.26101 0.26435 0.27084 0.27230 Eigenvalues --- 0.27337 0.27683 0.27929 0.40047 0.60869 Eigenvalues --- 0.62328 0.68598 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 -0.56912 -0.49396 -0.22615 -0.20201 0.18069 A23 D34 D6 R15 D1 1 -0.17121 0.16010 -0.14901 -0.14181 0.14019 RFO step: Lambda0=2.863285720D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009659 RMS(Int)= 0.00000001 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 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99646 0.00000 0.00000 -0.00022 -0.00022 3.99623 R5 4.40840 0.00000 0.00000 0.00002 0.00002 4.40842 R6 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 3.99606 0.00000 0.00000 0.00023 0.00023 3.99629 R9 4.40849 0.00000 0.00000 -0.00012 -0.00012 4.40837 R10 4.30013 0.00000 0.00000 -0.00026 -0.00026 4.29987 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60738 0.00000 0.00000 -0.00001 -0.00001 2.60737 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R18 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99323 A2 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11013 A3 1.56393 0.00000 0.00000 0.00012 0.00012 1.56405 A4 1.28226 0.00000 0.00000 0.00011 0.00011 1.28237 A5 2.10572 0.00000 0.00000 0.00002 0.00002 2.10575 A6 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A7 2.04294 0.00000 0.00000 0.00002 0.00002 2.04295 A8 1.91796 0.00000 0.00000 -0.00010 -0.00010 1.91787 A9 1.72122 0.00000 0.00000 -0.00008 -0.00008 1.72114 A10 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A11 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A12 1.91784 0.00000 0.00000 0.00009 0.00009 1.91793 A13 1.72106 0.00000 0.00000 0.00007 0.00007 1.72113 A14 1.99320 0.00000 0.00000 0.00004 0.00004 1.99324 A15 1.57221 0.00000 0.00000 -0.00012 -0.00012 1.57209 A16 2.04309 0.00000 0.00000 -0.00011 -0.00011 2.04298 A17 1.56407 0.00000 0.00000 -0.00008 -0.00008 1.56398 A18 1.78124 0.00000 0.00000 0.00014 0.00014 1.78138 A19 1.74407 0.00000 0.00000 -0.00008 -0.00008 1.74399 A20 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A21 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A22 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A23 1.41979 0.00000 0.00000 0.00014 0.00014 1.41993 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A26 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A27 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A29 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A30 1.74397 0.00000 0.00000 0.00007 0.00007 1.74404 A31 1.78140 0.00000 0.00000 -0.00012 -0.00012 1.78128 A32 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12521 A33 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A34 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71426 0.00000 0.00000 -0.00007 -0.00007 -2.71432 D2 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D3 1.78035 0.00000 0.00000 0.00002 0.00002 1.78037 D4 1.32359 0.00000 0.00000 0.00002 0.00002 1.32360 D5 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D6 2.71420 0.00000 0.00000 0.00002 0.00002 2.71421 D7 -1.78852 0.00000 0.00000 -0.00003 -0.00003 -1.78855 D8 -2.24528 0.00000 0.00000 -0.00003 -0.00003 -2.24531 D9 1.78854 0.00000 0.00000 -0.00014 -0.00014 1.78840 D10 -1.78051 0.00000 0.00000 -0.00001 -0.00001 -1.78052 D11 -0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D12 -0.45680 0.00000 0.00000 -0.00006 -0.00006 -0.45686 D13 2.24533 0.00000 0.00000 -0.00014 -0.00014 2.24519 D14 -1.32372 0.00000 0.00000 -0.00001 -0.00001 -1.32373 D15 0.45675 0.00000 0.00000 -0.00005 -0.00005 0.45670 D16 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D17 -3.05440 0.00000 0.00000 0.00002 0.00002 -3.05438 D18 1.04976 0.00000 0.00000 0.00003 0.00003 1.04979 D19 1.23554 0.00000 0.00000 0.00003 0.00003 1.23557 D20 -0.94349 0.00000 0.00000 0.00004 0.00004 -0.94345 D21 -0.90876 0.00000 0.00000 0.00002 0.00002 -0.90874 D22 -3.08779 0.00000 0.00000 0.00003 0.00003 -3.08776 D23 3.08788 0.00000 0.00000 0.00005 0.00005 3.08793 D24 0.90886 0.00000 0.00000 0.00003 0.00003 0.90889 D25 0.94354 0.00000 0.00000 0.00008 0.00008 0.94362 D26 -1.23548 0.00000 0.00000 0.00006 0.00006 -1.23542 D27 -1.04967 0.00000 0.00000 0.00004 0.00004 -1.04963 D28 3.05450 0.00000 0.00000 0.00001 0.00001 3.05452 D29 -0.87110 0.00000 0.00000 -0.00011 -0.00011 -0.87120 D30 1.38488 0.00000 0.00000 0.00006 0.00006 1.38494 D31 -2.14230 0.00000 0.00000 0.00017 0.00017 -2.14213 D32 1.91861 0.00000 0.00000 0.00014 0.00014 1.91875 D33 -1.04078 0.00000 0.00000 0.00013 0.00013 -1.04065 D34 -2.73943 0.00000 0.00000 -0.00010 -0.00010 -2.73953 D35 0.58437 0.00000 0.00000 -0.00011 -0.00011 0.58426 D36 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D37 -2.97160 0.00000 0.00000 0.00001 0.00001 -2.97159 D38 2.96262 0.00000 0.00000 -0.00007 -0.00007 2.96256 D39 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D40 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D41 -2.96258 0.00000 0.00000 -0.00008 -0.00008 -2.96266 D42 1.04058 0.00000 0.00000 0.00014 0.00014 1.04072 D43 -0.58424 0.00000 0.00000 -0.00004 -0.00004 -0.58428 D44 2.97153 0.00000 0.00000 0.00004 0.00004 2.97157 D45 -1.91881 0.00000 0.00000 0.00014 0.00014 -1.91867 D46 2.73955 0.00000 0.00000 -0.00004 -0.00004 2.73951 D47 0.01213 0.00000 0.00000 0.00004 0.00004 0.01218 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.375222D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3328 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R9 R(4,8) 2.3329 -DE/DX = 0.0 ! ! R10 R(6,8) 2.2755 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9029 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6066 -DE/DX = 0.0 ! ! A4 A(2,1,15) 73.4683 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.6491 -DE/DX = 0.0 ! ! A6 A(3,1,14) 90.0729 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.0516 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8911 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6185 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6495 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9015 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8842 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.6097 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2022 -DE/DX = 0.0 ! ! A15 A(5,4,7) 90.0811 -DE/DX = 0.0 ! ! A16 A(5,4,8) 117.0602 -DE/DX = 0.0 ! ! A17 A(6,4,7) 89.6145 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0577 -DE/DX = 0.0 ! ! A19 A(4,7,10) 99.9277 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3656 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7638 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9586 -DE/DX = 0.0 ! ! A23 A(6,8,7) 81.348 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1411 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7127 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3419 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3413 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7138 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1407 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9219 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.0669 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7669 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9582 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5154 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0068 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.0064 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 75.8359 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0034 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.512 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) -102.4748 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -128.6453 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) 102.4759 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) -102.0155 -DE/DX = 0.0 ! ! D11 D(14,1,4,7) -0.0023 -DE/DX = 0.0 ! ! D12 D(14,1,4,8) -26.1728 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 128.6481 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -75.8433 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) 26.1699 -DE/DX = 0.0 ! ! D16 D(15,1,4,8) -0.0006 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -175.004 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 60.1469 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) 70.7913 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -54.0579 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) -52.0683 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) -176.9174 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) 176.9225 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 52.0741 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) 54.0606 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) -70.7878 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) -60.1415 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 175.01 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) -49.9101 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) 79.3479 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) -122.7448 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) 109.9281 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) -59.6322 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) -156.9577 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 33.482 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) -0.6998 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -170.2601 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) 169.7459 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 0.0012 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0016 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) -169.7431 -DE/DX = 0.0 ! ! D42 D(10,12,14,1) 59.6209 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) -33.4744 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) 170.2559 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) -109.9399 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 156.9648 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) 0.6951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383430 -0.825645 -0.238597 2 1 0 -1.845448 -1.431629 0.530661 3 1 0 -1.179565 -1.357341 -1.160193 4 6 0 -1.515528 0.549766 -0.233334 5 1 0 -1.417311 1.117521 -1.150731 6 1 0 -2.083977 1.050861 0.540118 7 6 0 0.253003 1.439314 0.510058 8 1 0 -0.013083 1.038341 1.483130 9 1 0 0.036069 2.494220 0.406739 10 6 0 1.186675 0.824177 -0.298413 11 1 0 1.710865 1.397157 -1.062806 12 6 0 1.321644 -0.580452 -0.303786 13 1 0 1.944816 -1.037312 -1.072109 14 6 0 0.522782 -1.368244 0.499281 15 1 0 0.185773 -1.032688 1.475113 16 1 0 0.510584 -2.444331 0.387743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381749 2.149060 2.146857 0.000000 5 H 2.146865 3.083593 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892825 3.556154 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753283 2.332872 2.985859 9 H 3.667824 4.355198 4.332155 2.568666 2.536400 10 C 3.054657 3.869082 3.331783 2.716880 2.755584 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141963 3.898248 3.994169 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275302 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536583 3.668171 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085565 0.000000 9 H 2.568204 1.081925 1.811248 0.000000 10 C 3.384034 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145003 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407515 1.411109 13 H 4.815695 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654574 3.894109 2.425651 15 H 3.219807 2.654552 2.080570 3.688213 2.755930 16 H 4.355609 3.894099 3.688238 4.961332 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445702 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081921 1.811246 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 -1.455805 -0.692185 -0.254014 2 1 0 -1.982734 -1.248806 0.510808 3 1 0 -1.291658 -1.244273 -1.171541 4 6 0 -1.457134 0.689564 -0.253997 5 1 0 -1.294104 1.242000 -1.171519 6 1 0 -1.985238 1.245134 0.510796 7 6 0 0.378217 1.410545 0.509747 8 1 0 0.063178 1.040240 1.480354 9 1 0 0.263453 2.480848 0.400930 10 6 0 1.259514 0.706747 -0.285077 11 1 0 1.845145 1.224646 -1.044151 12 6 0 1.260936 -0.704361 -0.285092 13 1 0 1.847637 -1.221054 -1.044167 14 6 0 0.381064 -1.409965 0.509679 15 1 0 0.065131 -1.040328 1.480235 16 1 0 0.268431 -2.480481 0.400772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991601 3.8661868 2.4556513 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268471 0.000000 0.000000 15 H 0.000000 0.000000 0.850791 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440469434950D+02 E-N=-2.461438651336D+02 KE=-2.102707576816D+01 1\1\GINC-CX1-102-19-1\FTS\RPM6\ZDO\C6H10\SCAN-USER-1\14-Nov-2017\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ultra fine\\Title Card Required\\0,1\C,-1.3834300661,-0.8256446586,-0.238596 9317\H,-1.8454475037,-1.431629091,0.5306609829\H,-1.1795645306,-1.3573 41463,-1.1601931178\C,-1.5155277193,0.5497656102,-0.2333337264\H,-1.41 73112646,1.117521082,-1.1507314536\H,-2.0839773683,1.0508610737,0.5401 181112\C,0.2530033162,1.439314026,0.5100575954\H,-0.0130833089,1.03834 08511,1.4831302374\H,0.03606883,2.4942199029,0.4067388605\C,1.18667537 25,0.8241772377,-0.2984129097\H,1.7108647916,1.3971567015,-1.062805684 5\C,1.3216440511,-0.5804521082,-0.3037858608\H,1.9448164288,-1.0373116 632,-1.0721085296\C,0.5227823759,-1.3682442049,0.4992805662\H,0.185772 9079,-1.0326882118,1.4751133848\H,0.5105836876,-2.4443310844,0.3877434 756\\Version=ES64L-G09RevD.01\State=1-A\HF=0.1128602\RMSD=5.885e-09\RM SF=3.879e-06\Dipole=-0.2074764,-0.0201034,0.0607456\PG=C01 [X(C6H10)]\ \@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 38.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 13:43:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3834300661,-0.8256446586,-0.2385969317 H,0,-1.8454475037,-1.431629091,0.5306609829 H,0,-1.1795645306,-1.357341463,-1.1601931178 C,0,-1.5155277193,0.5497656102,-0.2333337264 H,0,-1.4173112646,1.117521082,-1.1507314536 H,0,-2.0839773683,1.0508610737,0.5401181112 C,0,0.2530033162,1.439314026,0.5100575954 H,0,-0.0130833089,1.0383408511,1.4831302374 H,0,0.03606883,2.4942199029,0.4067388605 C,0,1.1866753725,0.8241772377,-0.2984129097 H,0,1.7108647916,1.3971567015,-1.0628056845 C,0,1.3216440511,-0.5804521082,-0.3037858608 H,0,1.9448164288,-1.0373116632,-1.0721085296 C,0,0.5227823759,-1.3682442049,0.4992805662 H,0,0.1857729079,-1.0326882118,1.4751133848 H,0,0.5105836876,-2.4443310844,0.3877434756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3328 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3329 calculate D2E/DX2 analytically ! ! R10 R(6,8) 2.2755 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2047 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9029 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6066 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 73.4683 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.6491 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 90.0729 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 117.0516 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8911 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 98.6185 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.6495 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.9015 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8842 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.6097 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2022 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 90.0811 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 117.0602 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 89.6145 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.0577 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 99.9277 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.3656 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.7638 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.9586 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 81.348 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.1411 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 120.7127 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 118.3419 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 118.3413 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 120.7138 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1407 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 99.9219 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 102.0669 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.7669 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.9582 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3668 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5154 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0068 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.0064 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 75.8359 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0034 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 155.512 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -102.4748 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -128.6453 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) 102.4759 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) -102.0155 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,7) -0.0023 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,8) -26.1728 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 128.6481 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -75.8433 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) 26.1699 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,8) -0.0006 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -175.004 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 60.1469 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) 70.7913 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -54.0579 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) -52.0683 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) -176.9174 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) 176.9225 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 52.0741 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) 54.0606 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) -70.7878 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) -60.1415 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 175.01 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) -49.9101 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) 79.3479 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) -122.7448 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) 109.9281 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) -59.6322 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) -156.9577 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 33.482 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) -0.6998 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -170.2601 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) 169.7459 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) 0.0012 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.0016 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) -169.7431 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,1) 59.6209 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) -33.4744 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) 170.2559 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) -109.9399 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 156.9648 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.6951 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 -1.383430 -0.825645 -0.238597 2 1 0 -1.845448 -1.431629 0.530661 3 1 0 -1.179565 -1.357341 -1.160193 4 6 0 -1.515528 0.549766 -0.233334 5 1 0 -1.417311 1.117521 -1.150731 6 1 0 -2.083977 1.050861 0.540118 7 6 0 0.253003 1.439314 0.510058 8 1 0 -0.013083 1.038341 1.483130 9 1 0 0.036069 2.494220 0.406739 10 6 0 1.186675 0.824177 -0.298413 11 1 0 1.710865 1.397157 -1.062806 12 6 0 1.321644 -0.580452 -0.303786 13 1 0 1.944816 -1.037312 -1.072109 14 6 0 0.522782 -1.368244 0.499281 15 1 0 0.185773 -1.032688 1.475113 16 1 0 0.510584 -2.444331 0.387743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381749 2.149060 2.146857 0.000000 5 H 2.146865 3.083593 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892825 3.556154 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753283 2.332872 2.985859 9 H 3.667824 4.355198 4.332155 2.568666 2.536400 10 C 3.054657 3.869082 3.331783 2.716880 2.755584 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141963 3.898248 3.994169 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275302 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536583 3.668171 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085565 0.000000 9 H 2.568204 1.081925 1.811248 0.000000 10 C 3.384034 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145003 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407515 1.411109 13 H 4.815695 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654574 3.894109 2.425651 15 H 3.219807 2.654552 2.080570 3.688213 2.755930 16 H 4.355609 3.894099 3.688238 4.961332 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445702 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081921 1.811246 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 -1.455805 -0.692185 -0.254014 2 1 0 -1.982734 -1.248806 0.510808 3 1 0 -1.291658 -1.244273 -1.171541 4 6 0 -1.457134 0.689564 -0.253997 5 1 0 -1.294104 1.242000 -1.171519 6 1 0 -1.985238 1.245134 0.510796 7 6 0 0.378217 1.410545 0.509747 8 1 0 0.063178 1.040240 1.480354 9 1 0 0.263453 2.480848 0.400930 10 6 0 1.259514 0.706747 -0.285077 11 1 0 1.845145 1.224646 -1.044151 12 6 0 1.260936 -0.704361 -0.285092 13 1 0 1.847637 -1.221054 -1.044167 14 6 0 0.381064 -1.409965 0.509679 15 1 0 0.065131 -1.040328 1.480235 16 1 0 0.268431 -2.480481 0.400772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991601 3.8661868 2.4556513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469434950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860182450 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.09D-08 Max=3.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.93D-09 Max=8.75D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268471 0.000000 0.000000 15 H 0.000000 0.000000 0.850791 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 APT charges: 1 1 C -0.303736 2 H 0.150689 3 H 0.135697 4 C -0.303769 5 H 0.135706 6 H 0.150700 7 C -0.219662 8 H 0.122221 9 H 0.154923 10 C -0.194466 11 H 0.154282 12 C -0.194273 13 H 0.154264 14 C -0.219813 15 H 0.122238 16 H 0.154925 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017350 4 C -0.017363 7 C 0.057482 10 C -0.040184 12 C -0.040009 14 C 0.057349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440469434950D+02 E-N=-2.461438651317D+02 KE=-2.102707576866D+01 Exact polarizability: 62.762 -0.006 67.155 -6.714 -0.007 33.559 Approx polarizability: 52.478 -0.008 60.149 -7.643 -0.008 24.972 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 --- -948.7250 -2.3789 -1.1109 -0.2018 -0.0062 2.5581 Low frequencies --- 3.6092 145.0390 200.5301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131691 4.9022624 3.6312591 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 -- -948.7250 145.0390 200.5301 Red. masses -- 6.8315 2.0453 4.7275 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7292 0.5776 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3044 355.0651 406.8594 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4119 0.6347 1.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 3 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 6 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4272 592.4165 661.9967 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5574 3.2336 5.9971 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 6 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 7 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9448 796.7852 863.1607 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7709 0.0022 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.28 0.03 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 16 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9628 924.2080 927.0223 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9102 26.7681 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 0.24 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6979 973.5329 1035.6157 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4580 2.0770 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 3 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 6 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8458 1092.2871 1092.6732 Red. masses -- 1.4826 1.2139 1.3308 Frc consts -- 0.9591 0.8533 0.9361 IR Inten -- 10.1478 110.8334 2.6136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.08 0.12 3 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.32 0.00 0.06 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 6 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.29 -0.10 -0.14 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.04 0.07 0.04 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 16 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 22 23 24 A A A Frequencies -- 1132.4183 1176.4490 1247.8537 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2345 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0832 1306.1369 1324.1633 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2357 1388.7171 1444.0008 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1471 2.4655 4.7924 IR Inten -- 9.6728 15.5373 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 6 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 16 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9311 1609.7577 2704.6724 Red. masses -- 8.9514 7.0487 1.0872 Frc consts -- 13.6018 10.7617 4.6858 IR Inten -- 1.6006 0.1671 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7076 2711.7435 2735.7987 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4444 10.0139 86.9572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 3 1 0.00 0.02 0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 9 1 -0.05 0.36 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0775 2758.4377 2762.5919 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8880 90.8024 28.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 16 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7506 2771.6713 2774.1390 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0467 24.7783 140.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 410.24677 466.80134 734.93383 X 0.99964 -0.00042 -0.02685 Y 0.00042 1.00000 -0.00003 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86619 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.1 (Joules/Mol) 81.09348 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.52 391.78 510.86 585.38 (Kelvin) 672.52 852.35 952.46 1025.77 1146.39 1241.89 1291.97 1329.73 1333.78 1373.60 1400.69 1490.02 1507.61 1571.56 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.08 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129099D-45 -45.889079 -105.663509 Total V=0 0.357093D+14 13.552781 31.206432 Vib (Bot) 0.328901D-58 -58.482935 -134.661935 Vib (Bot) 1 0.140000D+01 0.146128 0.336473 Vib (Bot) 2 0.994140D+00 -0.002553 -0.005877 Vib (Bot) 3 0.708889D+00 -0.149421 -0.344056 Vib (Bot) 4 0.517905D+00 -0.285750 -0.657963 Vib (Bot) 5 0.435868D+00 -0.360645 -0.830416 Vib (Bot) 6 0.361638D+00 -0.441726 -1.017112 Vib (Bot) 7 0.254016D+00 -0.595139 -1.370359 Vib (V=0) 0.909755D+01 0.958925 2.208006 Vib (V=0) 1 0.198661D+01 0.298112 0.686429 Vib (V=0) 2 0.161280D+01 0.207579 0.477969 Vib (V=0) 3 0.136748D+01 0.135921 0.312971 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111708D+01 0.048082 0.110714 Vib (V=0) 7 0.106082D+01 0.025644 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002941 -0.000013214 -0.000004178 2 1 -0.000001332 -0.000000553 0.000001768 3 1 0.000003050 -0.000001659 0.000001065 4 6 0.000001888 0.000008499 0.000004199 5 1 0.000003558 0.000000253 0.000000266 6 1 0.000002342 -0.000000682 0.000001643 7 6 -0.000004649 0.000005382 0.000003439 8 1 -0.000003148 -0.000000895 -0.000003848 9 1 0.000002402 0.000000389 0.000000486 10 6 0.000002642 -0.000003681 -0.000002238 11 1 0.000000132 -0.000000098 -0.000000160 12 6 0.000004990 0.000009308 -0.000008200 13 1 0.000000184 0.000000381 -0.000000430 14 6 -0.000007269 -0.000003933 0.000003775 15 1 -0.000000081 0.000000630 0.000001805 16 1 -0.000001770 -0.000000126 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013214 RMS 0.000003880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012384 RMS 0.000002095 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 --- -0.09074 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01519 0.01646 0.01867 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02886 0.03174 Eigenvalues --- 0.03907 0.04340 0.04543 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06927 0.08344 0.09932 Eigenvalues --- 0.10827 0.10936 0.12412 0.21566 0.22361 Eigenvalues --- 0.24865 0.26005 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39975 0.54357 Eigenvalues --- 0.55798 0.63922 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 A23 1 -0.57059 -0.51316 -0.21232 -0.19373 -0.17082 D35 R15 R3 D34 R9 1 0.16622 -0.15524 0.15262 0.14906 -0.13929 Angle between quadratic step and forces= 67.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006942 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 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99646 0.00000 0.00000 -0.00020 -0.00020 3.99626 R5 4.40840 0.00000 0.00000 -0.00001 -0.00001 4.40839 R6 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 3.99606 0.00000 0.00000 0.00020 0.00020 3.99626 R9 4.40849 0.00000 0.00000 -0.00010 -0.00010 4.40839 R10 4.30013 0.00000 0.00000 -0.00026 -0.00026 4.29987 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60738 0.00000 0.00000 -0.00001 -0.00001 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R18 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A3 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A4 1.28226 0.00000 0.00000 0.00009 0.00009 1.28235 A5 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A6 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A7 2.04294 0.00000 0.00000 0.00003 0.00003 2.04296 A8 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A9 1.72122 0.00000 0.00000 -0.00009 -0.00009 1.72113 A10 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A11 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A12 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A13 1.72106 0.00000 0.00000 0.00007 0.00007 1.72113 A14 1.99320 0.00000 0.00000 0.00004 0.00004 1.99325 A15 1.57221 0.00000 0.00000 -0.00013 -0.00013 1.57209 A16 2.04309 0.00000 0.00000 -0.00012 -0.00012 2.04296 A17 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A18 1.78124 0.00000 0.00000 0.00010 0.00010 1.78134 A19 1.74407 0.00000 0.00000 -0.00006 -0.00006 1.74401 A20 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A21 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A22 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A23 1.41979 0.00000 0.00000 0.00015 0.00015 1.41994 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A26 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A27 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A29 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A30 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A31 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A32 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12521 A33 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A34 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71426 0.00000 0.00000 -0.00003 -0.00003 -2.71429 D2 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D3 1.78035 0.00000 0.00000 0.00008 0.00008 1.78043 D4 1.32359 0.00000 0.00000 0.00006 0.00006 1.32365 D5 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D6 2.71420 0.00000 0.00000 0.00009 0.00009 2.71429 D7 -1.78852 0.00000 0.00000 0.00005 0.00005 -1.78847 D8 -2.24528 0.00000 0.00000 0.00004 0.00004 -2.24525 D9 1.78854 0.00000 0.00000 -0.00007 -0.00007 1.78847 D10 -1.78051 0.00000 0.00000 0.00008 0.00008 -1.78043 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 -0.45680 0.00000 0.00000 0.00002 0.00002 -0.45678 D13 2.24533 0.00000 0.00000 -0.00009 -0.00009 2.24525 D14 -1.32372 0.00000 0.00000 0.00007 0.00007 -1.32365 D15 0.45675 0.00000 0.00000 0.00003 0.00003 0.45678 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -3.05440 0.00000 0.00000 -0.00005 -0.00005 -3.05445 D18 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D19 1.23554 0.00000 0.00000 -0.00005 -0.00005 1.23549 D20 -0.94349 0.00000 0.00000 -0.00005 -0.00005 -0.94354 D21 -0.90876 0.00000 0.00000 -0.00006 -0.00006 -0.90882 D22 -3.08779 0.00000 0.00000 -0.00006 -0.00006 -3.08785 D23 3.08788 0.00000 0.00000 -0.00003 -0.00003 3.08785 D24 0.90886 0.00000 0.00000 -0.00004 -0.00004 0.90882 D25 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D26 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D27 -1.04967 0.00000 0.00000 -0.00004 -0.00004 -1.04971 D28 3.05450 0.00000 0.00000 -0.00006 -0.00006 3.05445 D29 -0.87110 0.00000 0.00000 -0.00003 -0.00003 -0.87113 D30 1.38488 0.00000 0.00000 0.00005 0.00005 1.38493 D31 -2.14230 0.00000 0.00000 0.00016 0.00016 -2.14214 D32 1.91861 0.00000 0.00000 0.00011 0.00011 1.91871 D33 -1.04078 0.00000 0.00000 0.00009 0.00009 -1.04069 D34 -2.73943 0.00000 0.00000 -0.00010 -0.00010 -2.73953 D35 0.58437 0.00000 0.00000 -0.00012 -0.00012 0.58425 D36 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D37 -2.97160 0.00000 0.00000 0.00001 0.00001 -2.97159 D38 2.96262 0.00000 0.00000 -0.00001 -0.00001 2.96261 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 -2.96258 0.00000 0.00000 -0.00004 -0.00004 -2.96261 D42 1.04058 0.00000 0.00000 0.00011 0.00011 1.04069 D43 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D44 2.97153 0.00000 0.00000 0.00007 0.00007 2.97159 D45 -1.91881 0.00000 0.00000 0.00010 0.00010 -1.91871 D46 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D47 0.01213 0.00000 0.00000 0.00006 0.00006 0.01219 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.770095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3328 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R9 R(4,8) 2.3329 -DE/DX = 0.0 ! ! R10 R(6,8) 2.2755 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9029 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6066 -DE/DX = 0.0 ! ! A4 A(2,1,15) 73.4683 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.6491 -DE/DX = 0.0 ! ! A6 A(3,1,14) 90.0729 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.0516 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8911 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6185 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6495 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9015 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8842 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.6097 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2022 -DE/DX = 0.0 ! ! A15 A(5,4,7) 90.0811 -DE/DX = 0.0 ! ! A16 A(5,4,8) 117.0602 -DE/DX = 0.0 ! ! A17 A(6,4,7) 89.6145 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0577 -DE/DX = 0.0 ! ! A19 A(4,7,10) 99.9277 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3656 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7638 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9586 -DE/DX = 0.0 ! ! A23 A(6,8,7) 81.348 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1411 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7127 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3419 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3413 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7138 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1407 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9219 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.0669 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7669 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9582 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5154 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0068 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.0064 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 75.8359 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0034 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.512 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) -102.4748 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -128.6453 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) 102.4759 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) -102.0155 -DE/DX = 0.0 ! ! D11 D(14,1,4,7) -0.0023 -DE/DX = 0.0 ! ! D12 D(14,1,4,8) -26.1728 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 128.6481 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -75.8433 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) 26.1699 -DE/DX = 0.0 ! ! D16 D(15,1,4,8) -0.0006 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -175.004 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 60.1469 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) 70.7913 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -54.0579 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) -52.0683 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) -176.9174 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) 176.9225 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 52.0741 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) 54.0606 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) -70.7878 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) -60.1415 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 175.01 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) -49.9101 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) 79.3479 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) -122.7448 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) 109.9281 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) -59.6322 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) -156.9577 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 33.482 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) -0.6998 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -170.2601 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) 169.7459 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 0.0012 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0016 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) -169.7431 -DE/DX = 0.0 ! ! D42 D(10,12,14,1) 59.6209 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) -33.4744 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) 170.2559 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) -109.9399 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 156.9648 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 13:43:16 2017.