Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethen e_pm6_afterfreezing.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 -1.49691 -0.68055 -0.2532 H -1.9554 -1.25672 0.54025 H -1.27867 -1.25191 -1.14695 C -1.49885 0.67637 -0.25303 H -1.28258 1.24856 -1.14677 H -1.95915 1.25096 0.54053 C 0.42096 1.42723 0.51545 H 0.0307 1.03431 1.44847 H 0.30723 2.49914 0.42228 C 1.25187 0.72151 -0.29319 H 1.82261 1.2167 -1.07898 C 1.25411 -0.7179 -0.29324 C 0.42549 -1.42619 0.51547 H 1.82627 -1.21127 -1.07915 H 0.31482 -2.4984 0.42226 H 0.03417 -1.03425 1.44845 Add virtual bond connecting atoms C7 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H8 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0825 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3569 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2006 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3162 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.083 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3158 calculate D2E/DX2 analytically ! ! R10 R(6,8) 2.1979 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3573 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4394 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3573 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1706 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.112 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.1941 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 70.135 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.8678 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 86.1849 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 113.1116 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 109.88 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 98.8334 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 121.8662 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 122.1071 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8825 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.8419 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.1699 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 86.1972 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.1272 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 86.206 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.4934 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 98.5483 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2672 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.9702 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 121.8814 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 86.2563 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.9137 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 121.3931 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 116.962 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.3903 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 116.9627 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.9156 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 98.5327 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 102.4942 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.8885 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 122.9575 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.2772 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.5884 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0097 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 98.2614 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 72.0276 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0214 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 163.6001 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -98.1289 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -124.3627 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) 98.1551 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) -98.2662 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,7) 0.0049 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,8) -26.2289 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) 124.3784 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) -72.0428 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,7) 26.2282 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,8) -0.0056 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,12) -174.9464 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,15) 59.576 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,12) 70.4897 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,15) -54.9879 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,12) -52.0953 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,15) -177.5729 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) 177.5612 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 52.0857 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) 54.9726 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) -70.5029 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) -59.5881 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 174.9364 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) -52.6486 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) 77.2316 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) -118.1453 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) 109.539 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) -60.3664 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) -164.3452 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 25.7493 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) -1.0165 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -170.9219 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) -0.0074 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) 170.2783 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -170.2945 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) -0.0088 calculate D2E/DX2 analytically ! ! D42 D(10,12,13,1) 60.3616 calculate D2E/DX2 analytically ! ! D43 D(10,12,13,15) 170.9097 calculate D2E/DX2 analytically ! ! D44 D(10,12,13,16) -25.741 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,1) -109.5424 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,15) 1.0057 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,16) 164.355 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 -1.496907 -0.680550 -0.253195 2 1 0 -1.955396 -1.256719 0.540252 3 1 0 -1.278669 -1.251910 -1.146952 4 6 0 -1.498851 0.676373 -0.253031 5 1 0 -1.282575 1.248562 -1.146770 6 1 0 -1.959153 1.250962 0.540530 7 6 0 0.420956 1.427234 0.515447 8 1 0 0.030699 1.034310 1.448473 9 1 0 0.307225 2.499140 0.422284 10 6 0 1.251866 0.721510 -0.293189 11 1 0 1.822613 1.216702 -1.078982 12 6 0 1.254108 -0.717898 -0.293237 13 6 0 0.425494 -1.426191 0.515471 14 1 0 1.826271 -1.211269 -1.079146 15 1 0 0.314818 -2.498397 0.422264 16 1 0 0.034168 -1.034248 1.448452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082470 0.000000 3 H 1.082997 1.817867 0.000000 4 C 1.356924 2.138826 2.136785 0.000000 5 H 2.136794 3.094376 2.500475 1.083026 0.000000 6 H 2.138787 2.507684 3.094353 1.082483 1.817896 7 C 2.951569 3.584866 3.581914 2.200002 2.386819 8 H 2.858321 3.165162 3.698307 2.315763 2.916484 9 H 3.717740 4.386325 4.364394 2.653383 2.559949 10 C 3.085956 3.859345 3.320678 2.751380 2.725761 11 H 3.911611 4.797195 3.964419 3.465007 3.106091 12 C 2.751560 3.359456 2.725611 3.086161 3.321181 13 C 2.200558 2.387043 2.387089 2.952029 3.582576 14 H 3.465165 4.114064 3.105946 3.911789 3.964879 15 H 2.653895 2.590281 2.560346 3.718142 4.365001 16 H 2.316224 2.198337 2.916683 2.858569 3.698677 6 7 8 9 10 6 H 0.000000 7 C 2.386759 0.000000 8 H 2.197910 1.085001 0.000000 9 H 2.590058 1.081941 1.809767 0.000000 10 C 3.359472 1.357332 2.149995 2.136403 0.000000 11 H 4.114091 2.133347 3.103587 2.488945 1.090155 12 C 3.859614 2.439201 2.756903 3.428978 1.439410 13 C 3.585292 2.853429 2.660906 3.928218 2.439148 14 H 4.797433 3.388117 3.828258 4.281230 2.164094 15 H 4.386642 3.928171 3.689695 4.997543 3.428955 16 H 3.165412 2.660638 2.068561 3.689500 2.756590 11 12 13 14 15 11 H 0.000000 12 C 2.164086 0.000000 13 C 3.388083 1.357309 0.000000 14 H 2.427974 1.090155 2.133347 0.000000 15 H 4.281255 2.136442 1.081925 2.489060 0.000000 16 H 3.827954 2.149840 1.084993 3.103501 1.809850 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 -1.496908 -0.680548 -0.253195 2 1 0 -1.955397 -1.256717 0.540252 3 1 0 -1.278670 -1.251909 -1.146952 4 6 0 -1.498850 0.676375 -0.253031 5 1 0 -1.282574 1.248563 -1.146770 6 1 0 -1.959152 1.250964 0.540530 7 6 0 0.420958 1.427233 0.515447 8 1 0 0.030700 1.034310 1.448473 9 1 0 0.307228 2.499140 0.422284 10 6 0 1.251867 0.721509 -0.293189 11 1 0 1.822614 1.216700 -1.078982 12 6 0 1.254107 -0.717899 -0.293237 13 6 0 0.425492 -1.426192 0.515471 14 1 0 1.826270 -1.211271 -1.079146 15 1 0 0.314815 -2.498397 0.422264 16 1 0 0.034167 -1.034248 1.448452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404943 3.7755422 2.4048682 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 143.6583943247 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=895124. 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) = 0.108661842684 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0052 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=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.49D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=6.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=8.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.56D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=9.71D-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 -- -1.05885 -0.95763 -0.93322 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66020 -0.62069 -0.58880 -0.53649 -0.51500 Alpha occ. eigenvalues -- -0.50738 -0.46088 -0.45557 -0.43931 -0.42894 Alpha occ. eigenvalues -- -0.33492 -0.33321 Alpha virt. eigenvalues -- 0.01648 0.03778 0.09275 0.17701 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21518 0.21692 0.21982 0.22190 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23709 0.23880 0.24632 Alpha virt. eigenvalues -- 0.24633 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287478 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861563 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 4.281854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847300 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862018 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862942 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142227 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 4.281911 0.000000 0.000000 0.000000 14 H 0.000000 0.862944 0.000000 0.000000 15 H 0.000000 0.000000 0.862004 0.000000 16 H 0.000000 0.000000 0.000000 0.847302 Mulliken charges: 1 1 C -0.287538 2 H 0.138443 3 H 0.145459 4 C -0.287478 5 H 0.145460 6 H 0.138437 7 C -0.281854 8 H 0.152700 9 H 0.137982 10 C -0.142284 11 H 0.137058 12 C -0.142227 13 C -0.281911 14 H 0.137056 15 H 0.137996 16 H 0.152698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003635 4 C -0.003581 7 C 0.008829 10 C -0.005225 12 C -0.005171 13 C 0.008784 APT charges: 1 1 C -0.287538 2 H 0.138443 3 H 0.145459 4 C -0.287478 5 H 0.145460 6 H 0.138437 7 C -0.281854 8 H 0.152700 9 H 0.137982 10 C -0.142284 11 H 0.137058 12 C -0.142227 13 C -0.281911 14 H 0.137056 15 H 0.137996 16 H 0.152698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003635 4 C -0.003581 7 C 0.008829 10 C -0.005225 12 C -0.005171 13 C 0.008784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3241 Y= 0.0000 Z= 0.1334 Tot= 0.3504 N-N= 1.436583943247D+02 E-N=-2.452968988056D+02 KE=-2.102499785353D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.088 -0.023 56.995 -12.441 -0.018 25.943 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 -0.017571861 0.006821873 -0.007024880 2 1 -0.000000314 -0.000001259 0.000000752 3 1 -0.000007781 -0.000006106 -0.000004776 4 6 -0.017588232 -0.006878250 -0.007045693 5 1 -0.000003445 0.000000403 0.000004766 6 1 -0.000002260 0.000003722 -0.000001196 7 6 0.017572232 0.006896628 0.007050509 8 1 0.000008631 -0.000009784 -0.000000909 9 1 -0.000001528 0.000002946 -0.000002170 10 6 0.000019660 -0.000015819 -0.000007393 11 1 -0.000000906 0.000000205 0.000000272 12 6 0.000016356 0.000019290 -0.000019864 13 6 0.017566693 -0.006827924 0.007044674 14 1 0.000001378 0.000000351 0.000001128 15 1 0.000001170 -0.000001464 0.000001967 16 1 -0.000009793 -0.000004812 0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.017588232 RMS 0.005812792 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016431917 RMS 0.002502313 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 --- -0.01835 0.00171 0.00618 0.00859 0.01018 Eigenvalues --- 0.01178 0.01343 0.01509 0.01623 0.01882 Eigenvalues --- 0.02106 0.02336 0.02537 0.02658 0.03096 Eigenvalues --- 0.03402 0.04072 0.04331 0.04607 0.05442 Eigenvalues --- 0.05857 0.06012 0.06634 0.08125 0.09251 Eigenvalues --- 0.10758 0.10971 0.12157 0.21791 0.22644 Eigenvalues --- 0.25020 0.26080 0.26443 0.27083 0.27231 Eigenvalues --- 0.27336 0.27689 0.27911 0.40351 0.60248 Eigenvalues --- 0.61688 0.69354 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D35 D47 1 -0.52722 -0.49102 -0.24518 0.21369 -0.19429 D6 D1 D34 A23 R9 1 -0.18009 0.17527 0.16689 -0.15984 -0.13817 RFO step: Lambda0=1.328688714D-02 Lambda=-3.69509166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.02579072 RMS(Int)= 0.00145659 Iteration 2 RMS(Cart)= 0.00113925 RMS(Int)= 0.00085206 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00085206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04557 0.00000 0.00000 0.00069 0.00069 2.04626 R2 2.04657 0.00001 0.00000 0.00098 0.00098 2.04755 R3 2.56422 -0.00102 0.00000 0.02827 0.02808 2.59229 R4 4.15845 0.01643 0.00000 -0.15186 -0.15175 4.00670 R5 4.37703 0.00342 0.00000 -0.00261 -0.00290 4.37413 R6 2.04662 0.00000 0.00000 0.00109 0.00109 2.04772 R7 2.04560 -0.00113 0.00000 0.00022 0.00028 2.04588 R8 4.15740 0.01465 0.00000 -0.15642 -0.15658 4.00083 R9 4.37616 0.00380 0.00000 -0.00909 -0.00924 4.36692 R10 4.15345 0.00186 0.00000 0.07558 0.07541 4.22886 R11 2.05035 -0.00003 0.00000 -0.00003 0.00054 2.05089 R12 2.04457 0.00000 0.00000 0.00130 0.00130 2.04588 R13 2.56499 0.00068 0.00000 0.02439 0.02445 2.58944 R14 2.06009 0.00000 0.00000 -0.00107 -0.00107 2.05903 R15 2.72009 0.00102 0.00000 -0.03302 -0.03283 2.68726 R16 2.56494 0.00044 0.00000 0.02414 0.02428 2.58923 R17 2.06009 0.00000 0.00000 -0.00106 -0.00106 2.05903 R18 2.04454 0.00000 0.00000 0.00124 0.00124 2.04578 R19 2.05034 -0.00077 0.00000 -0.00008 0.00039 2.05073 A1 1.99265 -0.00001 0.00000 0.00052 -0.00302 1.98963 A2 2.13126 0.00072 0.00000 -0.01330 -0.01478 2.11647 A3 1.50437 0.00023 0.00000 0.04866 0.04920 1.55357 A4 1.22409 0.00034 0.00000 0.04492 0.04480 1.26888 A5 2.12699 -0.00063 0.00000 -0.01700 -0.01913 2.10786 A6 1.50421 0.00097 0.00000 0.06356 0.06460 1.56881 A7 1.97417 -0.00015 0.00000 0.06786 0.06765 2.04182 A8 1.91777 -0.00136 0.00000 0.00079 0.00045 1.91821 A9 1.72497 -0.00006 0.00000 -0.00285 -0.00173 1.72323 A10 2.12697 -0.00066 0.00000 -0.01708 -0.01917 2.10780 A11 2.13117 0.00086 0.00000 -0.01295 -0.01397 2.11721 A12 1.91781 -0.00058 0.00000 0.00225 0.00203 1.91984 A13 1.72512 0.00053 0.00000 -0.00089 -0.00007 1.72504 A14 1.99264 -0.00003 0.00000 0.00100 -0.00265 1.98999 A15 1.50443 0.00073 0.00000 0.06152 0.06250 1.56692 A16 1.97444 -0.00019 0.00000 0.06633 0.06620 2.04064 A17 1.50458 -0.00073 0.00000 0.04620 0.04646 1.55104 A18 1.78885 -0.00014 0.00000 -0.01176 -0.01200 1.77684 A19 1.71999 0.00316 0.00000 0.03316 0.03351 1.75350 A20 1.97689 -0.00029 0.00000 -0.00061 -0.00187 1.97502 A21 2.14623 0.00089 0.00000 -0.00998 -0.01288 2.13335 A22 2.12723 -0.00023 0.00000 -0.01347 -0.01393 2.11330 A23 1.50546 0.00510 0.00000 -0.06360 -0.06303 1.44243 A24 2.11034 -0.00011 0.00000 -0.00780 -0.00763 2.10271 A25 2.11871 0.00022 0.00000 -0.01296 -0.01353 2.10518 A26 2.04137 -0.00002 0.00000 0.01720 0.01735 2.05873 A27 2.11866 -0.00006 0.00000 -0.01303 -0.01351 2.10515 A28 2.04138 0.00012 0.00000 0.01723 0.01735 2.05874 A29 2.11038 0.00001 0.00000 -0.00776 -0.00764 2.10273 A30 1.71972 0.00320 0.00000 0.03135 0.03164 1.75136 A31 1.78886 -0.00034 0.00000 -0.01393 -0.01404 1.77482 A32 2.12736 -0.00005 0.00000 -0.01232 -0.01273 2.11463 A33 2.14601 0.00090 0.00000 -0.00942 -0.01147 2.13454 A34 1.97706 -0.00022 0.00000 -0.00155 -0.00340 1.97366 D1 -2.85516 -0.00024 0.00000 0.12900 0.12839 -2.72676 D2 -0.00017 0.00047 0.00000 0.00347 0.00347 0.00330 D3 1.71498 -0.00046 0.00000 0.05758 0.05714 1.77212 D4 1.25712 -0.00003 0.00000 0.05217 0.05233 1.30945 D5 0.00037 0.00006 0.00000 -0.00009 -0.00010 0.00028 D6 2.85536 0.00077 0.00000 -0.12562 -0.12502 2.73034 D7 -1.71267 -0.00016 0.00000 -0.07151 -0.07135 -1.78402 D8 -2.17054 0.00027 0.00000 -0.07692 -0.07616 -2.24670 D9 1.71313 0.00007 0.00000 0.07294 0.07275 1.78587 D10 -1.71507 0.00079 0.00000 -0.05259 -0.05218 -1.76725 D11 0.00008 -0.00015 0.00000 0.00152 0.00149 0.00158 D12 -0.45778 0.00028 0.00000 -0.00389 -0.00332 -0.46110 D13 2.17081 -0.00058 0.00000 0.07714 0.07646 2.24727 D14 -1.25738 0.00013 0.00000 -0.04839 -0.04847 -1.30585 D15 0.45777 -0.00080 0.00000 0.00572 0.00520 0.46297 D16 -0.00010 -0.00038 0.00000 0.00031 0.00039 0.00030 D17 -3.05339 0.00087 0.00000 -0.00207 -0.00149 -3.05488 D18 1.03980 -0.00017 0.00000 0.00412 0.00526 1.04506 D19 1.23028 0.00101 0.00000 0.00904 0.00829 1.23857 D20 -0.95972 -0.00004 0.00000 0.01522 0.01504 -0.94468 D21 -0.90924 0.00152 0.00000 0.00261 0.00252 -0.90672 D22 -3.09923 0.00048 0.00000 0.00880 0.00926 -3.08997 D23 3.09903 -0.00050 0.00000 -0.01171 -0.01203 3.08700 D24 0.90907 -0.00141 0.00000 -0.00570 -0.00545 0.90361 D25 0.95945 0.00002 0.00000 -0.01749 -0.01724 0.94221 D26 -1.23051 -0.00089 0.00000 -0.01148 -0.01066 -1.24117 D27 -1.04001 0.00005 0.00000 -0.00736 -0.00794 -1.04795 D28 3.05322 -0.00085 0.00000 -0.00136 -0.00136 3.05185 D29 -0.91889 -0.00132 0.00000 0.03948 0.04088 -0.87801 D30 1.34795 -0.00114 0.00000 0.01785 0.01831 1.36626 D31 -2.06202 0.00027 0.00000 -0.08029 -0.07989 -2.14191 D32 1.91182 0.00172 0.00000 -0.00088 -0.00109 1.91073 D33 -1.05359 0.00114 0.00000 0.02175 0.02124 -1.03235 D34 -2.86836 -0.00184 0.00000 0.09958 0.09949 -2.76887 D35 0.44941 -0.00243 0.00000 0.12221 0.12182 0.57123 D36 -0.01774 -0.00030 0.00000 -0.00486 -0.00451 -0.02226 D37 -2.98315 -0.00088 0.00000 0.01777 0.01781 -2.96534 D38 -0.00013 0.00009 0.00000 -0.00207 -0.00208 -0.00221 D39 2.97192 0.00057 0.00000 -0.02617 -0.02619 2.94573 D40 -2.97220 -0.00046 0.00000 0.02198 0.02202 -2.95018 D41 -0.00015 0.00001 0.00000 -0.00212 -0.00209 -0.00224 D42 1.05351 -0.00147 0.00000 -0.01944 -0.01891 1.03460 D43 2.98294 0.00040 0.00000 -0.01899 -0.01884 2.96410 D44 -0.44927 0.00313 0.00000 -0.12031 -0.11993 -0.56920 D45 -1.91188 -0.00197 0.00000 0.00324 0.00343 -1.90845 D46 0.01755 -0.00010 0.00000 0.00369 0.00350 0.02105 D47 2.86854 0.00263 0.00000 -0.09763 -0.09759 2.77094 Item Value Threshold Converged? Maximum Force 0.016432 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.077209 0.001800 NO RMS Displacement 0.025954 0.001200 NO Predicted change in Energy= 5.291005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456354 -0.688161 -0.237257 2 1 0 -1.963138 -1.251521 0.536260 3 1 0 -1.301983 -1.241463 -1.155971 4 6 0 -1.458140 0.683619 -0.235995 5 1 0 -1.305447 1.238996 -1.153840 6 1 0 -1.963514 1.244809 0.539735 7 6 0 0.389195 1.409409 0.500814 8 1 0 0.062609 1.039067 1.467269 9 1 0 0.266368 2.479448 0.391187 10 6 0 1.264038 0.712923 -0.291145 11 1 0 1.838626 1.224652 -1.062629 12 6 0 1.266315 -0.709113 -0.291163 13 6 0 0.395507 -1.408315 0.502658 14 1 0 1.840805 -1.218995 -1.063945 15 1 0 0.274033 -2.478515 0.393593 16 1 0 0.067747 -1.039228 1.469099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082836 0.000000 3 H 1.083517 1.816830 0.000000 4 C 1.371782 2.143868 2.139318 0.000000 5 H 2.139353 3.080856 2.480462 1.083604 0.000000 6 H 2.144131 2.496332 3.081329 1.082633 1.816943 7 C 2.889740 3.551799 3.554173 2.117146 2.374602 8 H 2.862861 3.196439 3.734209 2.310872 2.963404 9 H 3.660117 4.348778 4.324188 2.567545 2.529117 10 C 3.060469 3.867597 3.339463 2.722894 2.761023 11 H 3.898331 4.810539 3.994229 3.441614 3.145429 12 C 2.723283 3.377602 2.761782 3.060294 3.339656 13 C 2.120256 2.364090 2.379152 2.890987 3.556049 14 H 3.440415 4.126947 3.144215 3.897240 3.993582 15 H 2.568576 2.555543 2.532839 3.660041 4.325413 16 H 2.314688 2.244938 2.967835 2.864241 3.735742 6 7 8 9 10 6 H 0.000000 7 C 2.358781 0.000000 8 H 2.237816 1.085287 0.000000 9 H 2.553189 1.082631 1.809467 0.000000 10 C 3.374960 1.370271 2.154489 2.140452 0.000000 11 H 4.126044 2.139939 3.096622 2.481953 1.089590 12 C 3.865229 2.425841 2.756288 3.410633 1.422038 13 C 3.550411 2.817731 2.651598 3.891504 2.425720 14 H 4.807802 3.385875 3.829866 4.274897 2.159210 15 H 4.346391 3.891107 3.683866 4.957970 3.410902 16 H 3.194770 2.652683 2.078302 3.685434 2.756738 11 12 13 14 15 11 H 0.000000 12 C 2.159201 0.000000 13 C 3.386034 1.370160 0.000000 14 H 2.443648 1.089592 2.139853 0.000000 15 H 4.275743 2.141097 1.082581 2.483059 0.000000 16 H 3.830249 2.155008 1.085200 3.097154 1.808540 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 -1.458018 -0.689095 -0.254078 2 1 0 -1.972627 -1.253044 0.513824 3 1 0 -1.293472 -1.242009 -1.171258 4 6 0 -1.460779 0.682683 -0.252427 5 1 0 -1.298697 1.238446 -1.168426 6 1 0 -1.974789 1.243283 0.518037 7 6 0 0.378085 1.409537 0.504256 8 1 0 0.041471 1.038672 1.467063 9 1 0 0.255684 2.479523 0.393644 10 6 0 1.261811 0.713903 -0.278536 11 1 0 1.844234 1.226268 -1.043697 12 6 0 1.265084 -0.708132 -0.278953 13 6 0 0.386352 -1.408182 0.505328 14 1 0 1.848139 -1.217376 -1.045717 15 1 0 0.266798 -2.478434 0.394655 16 1 0 0.048046 -1.039619 1.468329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147937 3.8639755 2.4524902 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 144.1398497771 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000082 0.005448 -0.000420 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113027196272 A.U. after 15 cycles NFock= 14 Conv=0.20D-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 -0.005436866 -0.003391337 -0.002434137 2 1 0.000052692 -0.000153833 0.000331330 3 1 0.000512556 -0.000378188 -0.000038005 4 6 -0.005219186 0.003417900 -0.002569724 5 1 0.000393248 0.000355890 -0.000090007 6 1 -0.000263038 0.000137846 0.000328057 7 6 0.002301753 0.005162719 0.004671266 8 1 0.000289838 -0.000192562 0.000564718 9 1 0.000128192 0.000189409 0.000157571 10 6 0.002077936 -0.006143437 -0.003246511 11 1 0.000344390 -0.000104258 0.000157284 12 6 0.001999532 0.006096149 -0.003126597 13 6 0.001922374 -0.005205472 0.004508846 14 1 0.000386668 0.000102660 0.000189785 15 1 0.000242870 -0.000196538 0.000099589 16 1 0.000267041 0.000303053 0.000496535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143437 RMS 0.002513941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005579943 RMS 0.001175777 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 --- -0.04043 0.00171 0.00629 0.00859 0.01021 Eigenvalues --- 0.01203 0.01350 0.01512 0.01623 0.01882 Eigenvalues --- 0.02105 0.02329 0.02619 0.02679 0.03096 Eigenvalues --- 0.03399 0.04074 0.04389 0.04692 0.05437 Eigenvalues --- 0.05854 0.06098 0.06618 0.08102 0.09295 Eigenvalues --- 0.10753 0.10966 0.12152 0.21764 0.22625 Eigenvalues --- 0.25006 0.26079 0.26440 0.27079 0.27229 Eigenvalues --- 0.27331 0.27688 0.27910 0.40111 0.60239 Eigenvalues --- 0.61677 0.68951 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D35 D47 1 0.54217 0.50222 0.23513 -0.20040 0.19931 D34 A23 D6 D1 R9 1 -0.16767 0.16724 0.16574 -0.16072 0.12893 RFO step: Lambda0=4.724163120D-04 Lambda=-4.99078791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00977044 RMS(Int)= 0.00019111 Iteration 2 RMS(Cart)= 0.00013540 RMS(Int)= 0.00010401 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04626 0.00029 0.00000 0.00036 0.00036 2.04662 R2 2.04755 0.00030 0.00000 -0.00007 -0.00007 2.04748 R3 2.59229 0.00558 0.00000 0.02068 0.02067 2.61296 R4 4.00670 0.00421 0.00000 -0.03706 -0.03705 3.96966 R5 4.37413 0.00145 0.00000 0.03029 0.03020 4.40432 R6 2.04772 0.00031 0.00000 -0.00012 -0.00012 2.04760 R7 2.04588 0.00018 0.00000 0.00072 0.00071 2.04659 R8 4.00083 0.00376 0.00000 -0.03509 -0.03508 3.96575 R9 4.36692 0.00136 0.00000 0.03903 0.03886 4.40577 R10 4.22886 0.00083 0.00000 0.07987 0.07995 4.30881 R11 2.05089 0.00014 0.00000 0.00055 0.00074 2.05163 R12 2.04588 0.00016 0.00000 -0.00058 -0.00058 2.04530 R13 2.58944 0.00510 0.00000 0.01902 0.01903 2.60847 R14 2.05903 0.00002 0.00000 0.00018 0.00018 2.05921 R15 2.68726 -0.00276 0.00000 -0.02495 -0.02493 2.66233 R16 2.58923 0.00498 0.00000 0.01898 0.01899 2.60822 R17 2.05903 0.00002 0.00000 0.00023 0.00023 2.05926 R18 2.04578 0.00016 0.00000 -0.00066 -0.00066 2.04512 R19 2.05073 0.00000 0.00000 0.00090 0.00106 2.05179 A1 1.98963 -0.00009 0.00000 0.00161 0.00140 1.99103 A2 2.11647 0.00031 0.00000 -0.00841 -0.00850 2.10798 A3 1.55357 0.00007 0.00000 0.01576 0.01572 1.56929 A4 1.26888 0.00010 0.00000 0.01771 0.01784 1.28672 A5 2.10786 -0.00008 0.00000 -0.00388 -0.00403 2.10383 A6 1.56881 0.00011 0.00000 0.01145 0.01159 1.58040 A7 2.04182 -0.00014 0.00000 0.00998 0.00991 2.05173 A8 1.91821 -0.00052 0.00000 0.00126 0.00126 1.91947 A9 1.72323 -0.00017 0.00000 -0.00094 -0.00087 1.72236 A10 2.10780 -0.00010 0.00000 -0.00404 -0.00421 2.10359 A11 2.11721 0.00035 0.00000 -0.00927 -0.00941 2.10780 A12 1.91984 -0.00039 0.00000 -0.00144 -0.00145 1.91839 A13 1.72504 -0.00003 0.00000 -0.00281 -0.00269 1.72235 A14 1.98999 -0.00008 0.00000 0.00099 0.00070 1.99069 A15 1.56692 0.00011 0.00000 0.01438 0.01454 1.58146 A16 2.04064 -0.00011 0.00000 0.01183 0.01174 2.05238 A17 1.55104 -0.00017 0.00000 0.02020 0.02019 1.57123 A18 1.77684 0.00012 0.00000 0.00300 0.00295 1.77980 A19 1.75350 0.00033 0.00000 -0.00705 -0.00707 1.74644 A20 1.97502 -0.00014 0.00000 0.00202 0.00166 1.97668 A21 2.13335 0.00015 0.00000 -0.00863 -0.00879 2.12456 A22 2.11330 0.00019 0.00000 -0.00489 -0.00497 2.10833 A23 1.44243 0.00120 0.00000 -0.03370 -0.03367 1.40876 A24 2.10271 -0.00008 0.00000 -0.00660 -0.00662 2.09609 A25 2.10518 0.00056 0.00000 0.00013 0.00011 2.10530 A26 2.05873 -0.00037 0.00000 0.00816 0.00816 2.06689 A27 2.10515 0.00056 0.00000 0.00032 0.00029 2.10543 A28 2.05874 -0.00037 0.00000 0.00810 0.00809 2.06683 A29 2.10273 -0.00008 0.00000 -0.00665 -0.00666 2.09607 A30 1.75136 0.00031 0.00000 -0.00631 -0.00633 1.74504 A31 1.77482 0.00019 0.00000 0.00681 0.00680 1.78162 A32 2.11463 0.00020 0.00000 -0.00569 -0.00577 2.10886 A33 2.13454 0.00001 0.00000 -0.00957 -0.00979 2.12475 A34 1.97366 0.00002 0.00000 0.00356 0.00322 1.97687 D1 -2.72676 -0.00034 0.00000 0.03160 0.03154 -2.69522 D2 0.00330 0.00016 0.00000 -0.00369 -0.00368 -0.00038 D3 1.77212 -0.00016 0.00000 0.01640 0.01625 1.78837 D4 1.30945 -0.00010 0.00000 0.02090 0.02099 1.33044 D5 0.00028 0.00004 0.00000 0.00143 0.00143 0.00171 D6 2.73034 0.00053 0.00000 -0.03386 -0.03379 2.69655 D7 -1.78402 0.00022 0.00000 -0.01377 -0.01386 -1.79789 D8 -2.24670 0.00028 0.00000 -0.00927 -0.00912 -2.25582 D9 1.78587 -0.00022 0.00000 0.01487 0.01495 1.80083 D10 -1.76725 0.00027 0.00000 -0.02042 -0.02027 -1.78752 D11 0.00158 -0.00004 0.00000 -0.00033 -0.00034 0.00123 D12 -0.46110 0.00002 0.00000 0.00417 0.00440 -0.45670 D13 2.24727 -0.00036 0.00000 0.01141 0.01126 2.25853 D14 -1.30585 0.00014 0.00000 -0.02389 -0.02396 -1.32982 D15 0.46297 -0.00018 0.00000 -0.00380 -0.00403 0.45894 D16 0.00030 -0.00012 0.00000 0.00071 0.00071 0.00100 D17 -3.05488 0.00040 0.00000 -0.00091 -0.00090 -3.05578 D18 1.04506 -0.00001 0.00000 0.00516 0.00528 1.05034 D19 1.23857 0.00048 0.00000 -0.00214 -0.00221 1.23636 D20 -0.94468 0.00008 0.00000 0.00394 0.00398 -0.94070 D21 -0.90672 0.00065 0.00000 -0.00314 -0.00315 -0.90987 D22 -3.08997 0.00024 0.00000 0.00294 0.00303 -3.08693 D23 3.08700 -0.00022 0.00000 -0.00239 -0.00248 3.08451 D24 0.90361 -0.00060 0.00000 0.00453 0.00453 0.90815 D25 0.94221 -0.00007 0.00000 -0.00386 -0.00386 0.93835 D26 -1.24117 -0.00045 0.00000 0.00306 0.00315 -1.23802 D27 -1.04795 0.00001 0.00000 -0.00425 -0.00442 -1.05237 D28 3.05185 -0.00037 0.00000 0.00267 0.00260 3.05445 D29 -0.87801 -0.00023 0.00000 0.01623 0.01610 -0.86191 D30 1.36626 -0.00011 0.00000 0.02316 0.02319 1.38945 D31 -2.14191 0.00050 0.00000 -0.01055 -0.01057 -2.15248 D32 1.91073 0.00054 0.00000 0.00355 0.00350 1.91423 D33 -1.03235 -0.00005 0.00000 -0.00740 -0.00742 -1.03978 D34 -2.76887 -0.00051 0.00000 0.04196 0.04194 -2.72693 D35 0.57123 -0.00110 0.00000 0.03102 0.03102 0.60225 D36 -0.02226 0.00008 0.00000 0.00694 0.00694 -0.01532 D37 -2.96534 -0.00051 0.00000 -0.00401 -0.00399 -2.96932 D38 -0.00221 0.00000 0.00000 0.00280 0.00280 0.00059 D39 2.94573 0.00063 0.00000 0.01229 0.01235 2.95807 D40 -2.95018 -0.00060 0.00000 -0.00626 -0.00632 -2.95650 D41 -0.00224 0.00003 0.00000 0.00323 0.00323 0.00098 D42 1.03460 -0.00003 0.00000 0.00325 0.00325 1.03784 D43 2.96410 0.00052 0.00000 0.00481 0.00478 2.96888 D44 -0.56920 0.00123 0.00000 -0.03093 -0.03091 -0.60011 D45 -1.90845 -0.00064 0.00000 -0.00813 -0.00811 -1.91656 D46 0.02105 -0.00010 0.00000 -0.00658 -0.00658 0.01447 D47 2.77094 0.00061 0.00000 -0.04231 -0.04227 2.72867 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.043025 0.001800 NO RMS Displacement 0.009780 0.001200 NO Predicted change in Energy=-1.464849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445312 -0.692662 -0.237907 2 1 0 -1.971464 -1.248380 0.528440 3 1 0 -1.297860 -1.242277 -1.159923 4 6 0 -1.447773 0.690053 -0.236863 5 1 0 -1.303825 1.241381 -1.158480 6 1 0 -1.976240 1.242561 0.530187 7 6 0 0.379819 1.407597 0.504145 8 1 0 0.085376 1.043472 1.483641 9 1 0 0.262532 2.477799 0.393076 10 6 0 1.257375 0.705798 -0.297551 11 1 0 1.832558 1.225267 -1.063536 12 6 0 1.260125 -0.703045 -0.296934 13 6 0 0.384996 -1.407661 0.504714 14 1 0 1.838118 -1.220895 -1.061940 15 1 0 0.271388 -2.478262 0.394565 16 1 0 0.086855 -1.043136 1.483036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083026 0.000000 3 H 1.083482 1.817787 0.000000 4 C 1.382718 2.148828 2.146722 0.000000 5 H 2.146625 3.080641 2.483666 1.083542 0.000000 6 H 2.148707 2.490946 3.080762 1.083009 1.817620 7 C 2.879728 3.547300 3.550431 2.098584 2.372048 8 H 2.884596 3.224219 3.758514 2.331434 2.991631 9 H 3.656049 4.346663 4.322684 2.553038 2.527753 10 C 3.043643 3.863479 3.326846 2.705874 2.754595 11 H 3.886456 4.808731 3.987177 3.424969 3.137861 12 C 2.706100 3.379616 2.752963 3.045824 3.331200 13 C 2.100652 2.361957 2.372841 2.882601 3.554682 14 H 3.426218 4.128315 3.137581 3.889673 3.992985 15 H 2.556452 2.561429 2.531132 3.659568 4.327701 16 H 2.330668 2.278170 2.990372 2.883935 3.759072 6 7 8 9 10 6 H 0.000000 7 C 2.361976 0.000000 8 H 2.280126 1.085677 0.000000 9 H 2.560609 1.082324 1.810528 0.000000 10 C 3.380759 1.380341 2.158761 2.146314 0.000000 11 H 4.128825 2.145069 3.094156 2.481035 1.089687 12 C 3.865691 2.423113 2.756956 3.404273 1.408846 13 C 3.549615 2.815263 2.656337 3.888993 2.423094 14 H 4.811737 3.389429 3.831376 4.275498 2.152603 15 H 4.349109 3.888916 3.690975 4.956070 3.404326 16 H 3.223149 2.655211 2.086608 3.689967 2.756696 11 12 13 14 15 11 H 0.000000 12 C 2.152613 0.000000 13 C 3.389270 1.380208 0.000000 14 H 2.446168 1.089715 2.144959 0.000000 15 H 4.275446 2.146432 1.082232 2.481335 0.000000 16 H 3.831208 2.158823 1.085762 3.094418 1.810637 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 -1.439502 -0.705985 -0.254906 2 1 0 -1.969239 -1.266875 0.505178 3 1 0 -1.276339 -1.253846 -1.175319 4 6 0 -1.454854 0.676647 -0.253501 5 1 0 -1.305453 1.229649 -1.173246 6 1 0 -1.997235 1.223912 0.507571 7 6 0 0.357329 1.410886 0.508693 8 1 0 0.055040 1.043656 1.484632 9 1 0 0.231365 2.479994 0.396582 10 6 0 1.250549 0.717600 -0.283048 11 1 0 1.829644 1.242698 -1.042217 12 6 0 1.266414 -0.691157 -0.282796 13 6 0 0.388720 -1.404202 0.508530 14 1 0 1.857969 -1.203306 -1.041244 15 1 0 0.286363 -2.475771 0.396779 16 1 0 0.075960 -1.042847 1.483458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4095274 3.8944326 2.4692261 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 144.1942522178 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000060 0.000430 -0.004199 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112744575186 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.003200055 -0.005373758 0.001408953 2 1 -0.000391791 0.000019656 -0.000043747 3 1 -0.000256244 0.000013958 -0.000239548 4 6 0.003306667 0.005275954 0.001398657 5 1 -0.000227593 -0.000014894 -0.000234661 6 1 -0.000384239 -0.000006759 -0.000006378 7 6 -0.005626769 0.000751114 0.000538648 8 1 0.000319291 -0.000016929 0.000257709 9 1 0.000106421 0.000094823 0.000119655 10 6 0.002318171 -0.003384746 -0.002229038 11 1 0.000249352 0.000032713 0.000164935 12 6 0.002329847 0.003375081 -0.002247256 13 6 -0.005654919 -0.000610701 0.000616730 14 1 0.000237116 -0.000030930 0.000153779 15 1 0.000081406 -0.000084034 0.000092945 16 1 0.000393229 -0.000040548 0.000248618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005654919 RMS 0.001999440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004218897 RMS 0.000808528 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 --- -0.07469 0.00174 0.00791 0.00916 0.01027 Eigenvalues --- 0.01306 0.01427 0.01521 0.01696 0.01923 Eigenvalues --- 0.02105 0.02390 0.02645 0.02844 0.03259 Eigenvalues --- 0.03410 0.04101 0.04410 0.04767 0.05441 Eigenvalues --- 0.05848 0.06231 0.06620 0.08095 0.09287 Eigenvalues --- 0.10756 0.10969 0.12150 0.21733 0.22602 Eigenvalues --- 0.24991 0.26079 0.26438 0.27076 0.27226 Eigenvalues --- 0.27320 0.27688 0.27907 0.39616 0.60236 Eigenvalues --- 0.61649 0.67869 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 -0.54197 -0.49473 -0.22897 -0.21427 0.19409 A23 D34 D6 D1 R15 1 -0.18592 0.18132 -0.15641 0.14663 -0.13257 RFO step: Lambda0=3.659893032D-04 Lambda=-1.08929727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510240 RMS(Int)= 0.00004136 Iteration 2 RMS(Cart)= 0.00003170 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04662 0.00015 0.00000 -0.00033 -0.00033 2.04629 R2 2.04748 0.00016 0.00000 -0.00023 -0.00023 2.04726 R3 2.61296 0.00422 0.00000 -0.00247 -0.00247 2.61049 R4 3.96966 -0.00265 0.00000 0.02901 0.02902 3.99867 R5 4.40432 -0.00042 0.00000 0.00303 0.00301 4.40733 R6 2.04760 0.00016 0.00000 -0.00030 -0.00030 2.04729 R7 2.04659 0.00030 0.00000 -0.00018 -0.00019 2.04640 R8 3.96575 -0.00232 0.00000 0.03167 0.03169 3.99744 R9 4.40577 -0.00063 0.00000 -0.00404 -0.00406 4.40171 R10 4.30881 -0.00011 0.00000 -0.01952 -0.01953 4.28929 R11 2.05163 0.00020 0.00000 -0.00029 -0.00024 2.05139 R12 2.04530 0.00007 0.00000 -0.00065 -0.00065 2.04465 R13 2.60847 0.00376 0.00000 -0.00181 -0.00180 2.60666 R14 2.05921 0.00003 0.00000 0.00009 0.00009 2.05930 R15 2.66233 -0.00149 0.00000 0.00427 0.00427 2.66661 R16 2.60822 0.00381 0.00000 -0.00159 -0.00159 2.60663 R17 2.05926 0.00003 0.00000 0.00005 0.00005 2.05932 R18 2.04512 0.00007 0.00000 -0.00054 -0.00054 2.04458 R19 2.05179 0.00023 0.00000 -0.00039 -0.00037 2.05142 A1 1.99103 0.00004 0.00000 0.00197 0.00191 1.99295 A2 2.10798 -0.00013 0.00000 0.00240 0.00237 2.11034 A3 1.56929 0.00016 0.00000 -0.00575 -0.00575 1.56355 A4 1.28672 0.00015 0.00000 -0.00474 -0.00473 1.28199 A5 2.10383 0.00001 0.00000 0.00227 0.00222 2.10605 A6 1.58040 0.00004 0.00000 -0.00819 -0.00817 1.57223 A7 2.05173 0.00019 0.00000 -0.00852 -0.00854 2.04319 A8 1.91947 0.00000 0.00000 -0.00187 -0.00187 1.91760 A9 1.72236 -0.00018 0.00000 -0.00169 -0.00167 1.72069 A10 2.10359 0.00002 0.00000 0.00249 0.00244 2.10603 A11 2.10780 -0.00017 0.00000 0.00231 0.00228 2.11008 A12 1.91839 0.00002 0.00000 0.00028 0.00028 1.91866 A13 1.72235 -0.00017 0.00000 0.00014 0.00018 1.72253 A14 1.99069 0.00006 0.00000 0.00274 0.00264 1.99333 A15 1.58146 0.00002 0.00000 -0.01011 -0.01007 1.57138 A16 2.05238 0.00018 0.00000 -0.00972 -0.00975 2.04263 A17 1.57123 0.00021 0.00000 -0.00817 -0.00817 1.56305 A18 1.77980 0.00008 0.00000 0.00349 0.00349 1.78329 A19 1.74644 -0.00030 0.00000 -0.00166 -0.00168 1.74476 A20 1.97668 0.00005 0.00000 0.00174 0.00170 1.97838 A21 2.12456 -0.00031 0.00000 0.00143 0.00136 2.12592 A22 2.10833 0.00007 0.00000 0.00283 0.00282 2.11115 A23 1.40876 -0.00077 0.00000 0.01570 0.01573 1.42449 A24 2.09609 0.00002 0.00000 0.00066 0.00065 2.09674 A25 2.10530 0.00003 0.00000 0.00221 0.00221 2.10750 A26 2.06689 -0.00004 0.00000 -0.00192 -0.00193 2.06495 A27 2.10543 0.00006 0.00000 0.00213 0.00212 2.10755 A28 2.06683 -0.00006 0.00000 -0.00196 -0.00196 2.06487 A29 2.09607 0.00000 0.00000 0.00068 0.00068 2.09676 A30 1.74504 -0.00025 0.00000 -0.00120 -0.00121 1.74383 A31 1.78162 0.00004 0.00000 0.00043 0.00043 1.78205 A32 2.10886 0.00002 0.00000 0.00245 0.00245 2.11130 A33 2.12475 -0.00033 0.00000 0.00075 0.00071 2.12545 A34 1.97687 0.00002 0.00000 0.00180 0.00176 1.97864 D1 -2.69522 0.00019 0.00000 -0.01854 -0.01855 -2.71378 D2 -0.00038 -0.00005 0.00000 0.00182 0.00181 0.00143 D3 1.78837 0.00015 0.00000 -0.00719 -0.00722 1.78115 D4 1.33044 0.00008 0.00000 -0.00728 -0.00726 1.32318 D5 0.00171 0.00000 0.00000 -0.00065 -0.00065 0.00106 D6 2.69655 -0.00024 0.00000 0.01971 0.01972 2.71626 D7 -1.79789 -0.00004 0.00000 0.01071 0.01069 -1.78720 D8 -2.25582 -0.00011 0.00000 0.01061 0.01065 -2.24517 D9 1.80083 0.00006 0.00000 -0.01117 -0.01116 1.78966 D10 -1.78752 -0.00018 0.00000 0.00919 0.00920 -1.77831 D11 0.00123 0.00002 0.00000 0.00019 0.00018 0.00141 D12 -0.45670 -0.00005 0.00000 0.00009 0.00013 -0.45657 D13 2.25853 0.00012 0.00000 -0.01208 -0.01210 2.24643 D14 -1.32982 -0.00012 0.00000 0.00828 0.00827 -1.32154 D15 0.45894 0.00007 0.00000 -0.00072 -0.00076 0.45818 D16 0.00100 0.00001 0.00000 -0.00082 -0.00080 0.00021 D17 -3.05578 -0.00004 0.00000 0.00111 0.00112 -3.05466 D18 1.05034 0.00003 0.00000 -0.00125 -0.00123 1.04911 D19 1.23636 -0.00008 0.00000 -0.00078 -0.00079 1.23557 D20 -0.94070 -0.00002 0.00000 -0.00314 -0.00314 -0.94384 D21 -0.90987 -0.00011 0.00000 0.00080 0.00080 -0.90907 D22 -3.08693 -0.00005 0.00000 -0.00156 -0.00155 -3.08848 D23 3.08451 0.00009 0.00000 0.00192 0.00191 3.08642 D24 0.90815 0.00009 0.00000 -0.00179 -0.00177 0.90638 D25 0.93835 0.00005 0.00000 0.00356 0.00356 0.94192 D26 -1.23802 0.00006 0.00000 -0.00015 -0.00012 -1.23813 D27 -1.05237 -0.00001 0.00000 0.00097 0.00094 -1.05142 D28 3.05445 0.00000 0.00000 -0.00274 -0.00274 3.05171 D29 -0.86191 0.00023 0.00000 -0.00871 -0.00868 -0.87059 D30 1.38945 0.00022 0.00000 -0.00411 -0.00412 1.38533 D31 -2.15248 -0.00026 0.00000 0.01209 0.01207 -2.14041 D32 1.91423 -0.00008 0.00000 0.00670 0.00669 1.92092 D33 -1.03978 -0.00012 0.00000 0.00105 0.00102 -1.03875 D34 -2.72693 0.00053 0.00000 -0.01474 -0.01473 -2.74166 D35 0.60225 0.00049 0.00000 -0.02039 -0.02039 0.58186 D36 -0.01532 0.00001 0.00000 0.00239 0.00239 -0.01293 D37 -2.96932 -0.00004 0.00000 -0.00327 -0.00327 -2.97260 D38 0.00059 -0.00002 0.00000 -0.00184 -0.00185 -0.00125 D39 2.95807 0.00004 0.00000 0.00343 0.00343 2.96150 D40 -2.95650 -0.00007 0.00000 -0.00767 -0.00767 -2.96417 D41 0.00098 -0.00001 0.00000 -0.00239 -0.00239 -0.00141 D42 1.03784 0.00024 0.00000 0.00296 0.00297 1.04081 D43 2.96888 0.00012 0.00000 0.00366 0.00366 2.97254 D44 -0.60011 -0.00071 0.00000 0.01810 0.01810 -0.58201 D45 -1.91656 0.00019 0.00000 -0.00213 -0.00213 -1.91869 D46 0.01447 0.00007 0.00000 -0.00143 -0.00144 0.01304 D47 2.72867 -0.00075 0.00000 0.01301 0.01300 2.74167 Item Value Threshold Converged? Maximum Force 0.004219 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.019473 0.001800 NO RMS Displacement 0.005102 0.001200 NO Predicted change in Energy= 1.293477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455616 -0.693043 -0.239600 2 1 0 -1.973987 -1.250697 0.530388 3 1 0 -1.300601 -1.244703 -1.159010 4 6 0 -1.457649 0.688366 -0.238559 5 1 0 -1.305227 1.241855 -1.157326 6 1 0 -1.976662 1.243117 0.533171 7 6 0 0.386117 1.411631 0.504500 8 1 0 0.077613 1.041419 1.477220 9 1 0 0.271357 2.482113 0.396887 10 6 0 1.259639 0.707390 -0.297816 11 1 0 1.838643 1.224945 -1.062286 12 6 0 1.261309 -0.703717 -0.297850 13 6 0 0.390500 -1.410107 0.505491 14 1 0 1.840490 -1.219785 -1.063201 15 1 0 0.278025 -2.480810 0.398024 16 1 0 0.082715 -1.040364 1.478638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082852 0.000000 3 H 1.083361 1.818666 0.000000 4 C 1.381410 2.148918 2.146776 0.000000 5 H 2.146781 3.083575 2.486563 1.083382 0.000000 6 H 2.148809 2.493818 3.083793 1.082908 1.818957 7 C 2.894014 3.557914 3.559268 2.115353 2.377211 8 H 2.882121 3.218595 3.751738 2.329286 2.982155 9 H 3.670036 4.358126 4.333707 2.571144 2.537604 10 C 3.055685 3.869931 3.332739 2.718000 2.757344 11 H 3.899697 4.816800 3.995419 3.439765 3.145352 12 C 2.717571 3.384126 2.756383 3.055183 3.333325 13 C 2.116007 2.369985 2.378601 2.893588 3.559965 14 H 3.438036 4.134092 3.142650 3.898563 3.995506 15 H 2.570640 2.569486 2.538578 3.668989 4.334056 16 H 2.332260 2.274520 2.985381 2.882705 3.752760 6 7 8 9 10 6 H 0.000000 7 C 2.368954 0.000000 8 H 2.269792 1.085548 0.000000 9 H 2.570461 1.081980 1.811147 0.000000 10 C 3.383961 1.379387 2.158591 2.146848 0.000000 11 H 4.135501 2.144646 3.095804 2.483152 1.089735 12 C 3.868490 2.425783 2.756358 3.407664 1.411108 13 C 3.555815 2.821742 2.655586 3.895557 2.425799 14 H 4.815074 3.390758 3.830733 4.277626 2.153417 15 H 4.355401 3.895398 3.689300 4.962928 3.407695 16 H 3.217022 2.655801 2.081790 3.689663 2.756009 11 12 13 14 15 11 H 0.000000 12 C 2.153465 0.000000 13 C 3.390950 1.379367 0.000000 14 H 2.444731 1.089743 2.144641 0.000000 15 H 4.277927 2.146893 1.081945 2.483276 0.000000 16 H 3.830301 2.158315 1.085567 3.095627 1.811286 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 -1.458065 -0.688843 -0.254417 2 1 0 -1.985956 -1.244991 0.510173 3 1 0 -1.295165 -1.240959 -1.172188 4 6 0 -1.456126 0.692566 -0.253373 5 1 0 -1.292640 1.245602 -1.170509 6 1 0 -1.981471 1.248821 0.512972 7 6 0 0.381954 1.410523 0.508678 8 1 0 0.062367 1.041214 1.478157 9 1 0 0.271397 2.481329 0.399905 10 6 0 1.261672 0.703756 -0.284598 11 1 0 1.850021 1.219630 -1.043045 12 6 0 1.259275 -0.707349 -0.284638 13 6 0 0.378193 -1.411217 0.509665 14 1 0 1.844829 -1.225095 -1.043984 15 1 0 0.263746 -2.481593 0.401025 16 1 0 0.061453 -1.040576 1.479591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986894 3.8648040 2.4541769 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 144.0390753401 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000174 -0.000781 0.006047 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860472210 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 -0.000363093 0.000158349 -0.000156407 2 1 0.000078729 0.000005139 0.000011060 3 1 0.000061990 0.000008490 0.000037217 4 6 -0.000438189 -0.000134819 -0.000205401 5 1 0.000050537 -0.000007563 0.000042774 6 1 0.000015251 -0.000006160 -0.000046590 7 6 0.000333405 0.000091157 0.000227525 8 1 0.000098292 0.000002583 0.000053312 9 1 -0.000056386 -0.000037286 -0.000032850 10 6 -0.000018564 0.000378320 -0.000032370 11 1 -0.000014320 0.000010892 -0.000014532 12 6 0.000013443 -0.000378269 -0.000037735 13 6 0.000273386 -0.000095221 0.000172269 14 1 0.000008022 -0.000013029 0.000003372 15 1 -0.000040687 0.000023809 -0.000016105 16 1 -0.000001817 -0.000006393 -0.000005538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438189 RMS 0.000147740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359194 RMS 0.000056281 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08118 0.00175 0.00815 0.00931 0.01032 Eigenvalues --- 0.01329 0.01463 0.01534 0.01717 0.01899 Eigenvalues --- 0.02106 0.02431 0.02647 0.02885 0.03332 Eigenvalues --- 0.03481 0.04130 0.04412 0.04759 0.05446 Eigenvalues --- 0.05852 0.06226 0.06623 0.08096 0.09260 Eigenvalues --- 0.10755 0.10970 0.12151 0.21749 0.22612 Eigenvalues --- 0.24995 0.26079 0.26439 0.27078 0.27225 Eigenvalues --- 0.27316 0.27688 0.27907 0.39590 0.60239 Eigenvalues --- 0.61642 0.67759 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 0.54242 0.49875 0.22438 0.21159 -0.19124 A23 D34 D6 D1 R15 1 0.18854 -0.17952 0.15621 -0.14507 0.14137 RFO step: Lambda0=1.878553054D-06 Lambda=-2.25852166D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111840 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04629 -0.00003 0.00000 -0.00011 -0.00011 2.04619 R2 2.04726 -0.00003 0.00000 -0.00006 -0.00006 2.04720 R3 2.61049 -0.00006 0.00000 0.00070 0.00070 2.61119 R4 3.99867 0.00023 0.00000 -0.00232 -0.00232 3.99636 R5 4.40733 0.00005 0.00000 0.00037 0.00037 4.40771 R6 2.04729 -0.00003 0.00000 -0.00010 -0.00010 2.04720 R7 2.04640 -0.00006 0.00000 -0.00020 -0.00020 2.04620 R8 3.99744 0.00023 0.00000 -0.00147 -0.00147 3.99597 R9 4.40171 0.00012 0.00000 0.00486 0.00486 4.40658 R10 4.28929 0.00007 0.00000 0.00687 0.00687 4.29616 R11 2.05139 -0.00002 0.00000 0.00001 0.00001 2.05140 R12 2.04465 -0.00003 0.00000 -0.00013 -0.00013 2.04452 R13 2.60666 0.00000 0.00000 0.00073 0.00073 2.60740 R14 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R15 2.66661 0.00036 0.00000 0.00011 0.00011 2.66672 R16 2.60663 0.00001 0.00000 0.00075 0.00075 2.60738 R17 2.05932 0.00001 0.00000 -0.00015 -0.00015 2.05916 R18 2.04458 -0.00002 0.00000 -0.00007 -0.00007 2.04451 R19 2.05142 -0.00002 0.00000 0.00000 0.00000 2.05143 A1 1.99295 0.00000 0.00000 0.00044 0.00044 1.99339 A2 2.11034 0.00000 0.00000 -0.00015 -0.00015 2.11020 A3 1.56355 -0.00004 0.00000 0.00002 0.00002 1.56357 A4 1.28199 -0.00002 0.00000 0.00007 0.00007 1.28206 A5 2.10605 0.00001 0.00000 -0.00029 -0.00029 2.10576 A6 1.57223 -0.00002 0.00000 -0.00020 -0.00020 1.57203 A7 2.04319 -0.00004 0.00000 -0.00015 -0.00015 2.04305 A8 1.91760 0.00002 0.00000 0.00023 0.00023 1.91783 A9 1.72069 0.00002 0.00000 0.00013 0.00013 1.72082 A10 2.10603 0.00002 0.00000 -0.00023 -0.00023 2.10580 A11 2.11008 0.00000 0.00000 0.00007 0.00007 2.11015 A12 1.91866 0.00000 0.00000 -0.00072 -0.00072 1.91795 A13 1.72253 0.00000 0.00000 -0.00128 -0.00128 1.72126 A14 1.99333 0.00000 0.00000 0.00014 0.00014 1.99347 A15 1.57138 -0.00001 0.00000 0.00065 0.00065 1.57203 A16 2.04263 -0.00003 0.00000 0.00042 0.00042 2.04305 A17 1.56305 -0.00002 0.00000 0.00023 0.00022 1.56328 A18 1.78329 -0.00004 0.00000 -0.00208 -0.00209 1.78120 A19 1.74476 0.00003 0.00000 -0.00050 -0.00050 1.74426 A20 1.97838 0.00000 0.00000 0.00030 0.00030 1.97868 A21 2.12592 0.00003 0.00000 -0.00063 -0.00064 2.12528 A22 2.11115 -0.00001 0.00000 0.00010 0.00010 2.11124 A23 1.42449 0.00004 0.00000 -0.00366 -0.00365 1.42083 A24 2.09674 0.00001 0.00000 0.00016 0.00016 2.09691 A25 2.10750 -0.00003 0.00000 -0.00069 -0.00069 2.10682 A26 2.06495 0.00002 0.00000 0.00046 0.00046 2.06542 A27 2.10755 -0.00005 0.00000 -0.00078 -0.00079 2.10677 A28 2.06487 0.00004 0.00000 0.00055 0.00055 2.06542 A29 2.09676 0.00001 0.00000 0.00018 0.00018 2.09694 A30 1.74383 0.00003 0.00000 0.00024 0.00024 1.74407 A31 1.78205 -0.00002 0.00000 -0.00069 -0.00069 1.78136 A32 2.11130 -0.00001 0.00000 -0.00004 -0.00004 2.11126 A33 2.12545 0.00002 0.00000 -0.00028 -0.00028 2.12518 A34 1.97864 0.00001 0.00000 -0.00001 -0.00001 1.97863 D1 -2.71378 -0.00004 0.00000 -0.00056 -0.00056 -2.71434 D2 0.00143 0.00000 0.00000 -0.00060 -0.00060 0.00083 D3 1.78115 -0.00003 0.00000 -0.00077 -0.00078 1.78038 D4 1.32318 -0.00001 0.00000 0.00015 0.00016 1.32333 D5 0.00106 0.00000 0.00000 -0.00044 -0.00044 0.00062 D6 2.71626 0.00004 0.00000 -0.00048 -0.00048 2.71579 D7 -1.78720 0.00000 0.00000 -0.00065 -0.00065 -1.78785 D8 -2.24517 0.00002 0.00000 0.00028 0.00028 -2.24489 D9 1.78966 -0.00001 0.00000 -0.00068 -0.00068 1.78898 D10 -1.77831 0.00003 0.00000 -0.00072 -0.00072 -1.77903 D11 0.00141 0.00000 0.00000 -0.00089 -0.00089 0.00052 D12 -0.45657 0.00002 0.00000 0.00004 0.00004 -0.45653 D13 2.24643 -0.00002 0.00000 -0.00072 -0.00072 2.24572 D14 -1.32154 0.00002 0.00000 -0.00075 -0.00075 -1.32230 D15 0.45818 -0.00002 0.00000 -0.00093 -0.00093 0.45725 D16 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D17 -3.05466 -0.00001 0.00000 -0.00007 -0.00007 -3.05473 D18 1.04911 -0.00001 0.00000 0.00014 0.00014 1.04925 D19 1.23557 -0.00002 0.00000 -0.00051 -0.00051 1.23506 D20 -0.94384 -0.00001 0.00000 -0.00031 -0.00031 -0.94414 D21 -0.90907 -0.00003 0.00000 -0.00016 -0.00016 -0.90924 D22 -3.08848 -0.00002 0.00000 0.00004 0.00004 -3.08844 D23 3.08642 0.00001 0.00000 0.00113 0.00113 3.08755 D24 0.90638 0.00003 0.00000 0.00197 0.00197 0.90835 D25 0.94192 0.00000 0.00000 0.00127 0.00127 0.94319 D26 -1.23813 0.00001 0.00000 0.00212 0.00212 -1.23602 D27 -1.05142 0.00000 0.00000 0.00113 0.00114 -1.05029 D28 3.05171 0.00002 0.00000 0.00198 0.00198 3.05369 D29 -0.87059 -0.00003 0.00000 -0.00048 -0.00048 -0.87107 D30 1.38533 -0.00004 0.00000 -0.00100 -0.00100 1.38433 D31 -2.14041 0.00002 0.00000 -0.00160 -0.00160 -2.14201 D32 1.92092 0.00000 0.00000 -0.00221 -0.00221 1.91871 D33 -1.03875 0.00000 0.00000 -0.00186 -0.00186 -1.04061 D34 -2.74166 -0.00003 0.00000 0.00130 0.00130 -2.74036 D35 0.58186 -0.00003 0.00000 0.00165 0.00165 0.58351 D36 -0.01293 0.00003 0.00000 0.00068 0.00068 -0.01225 D37 -2.97260 0.00003 0.00000 0.00103 0.00103 -2.97157 D38 -0.00125 0.00001 0.00000 0.00133 0.00133 0.00008 D39 2.96150 0.00000 0.00000 0.00106 0.00106 2.96257 D40 -2.96417 0.00002 0.00000 0.00170 0.00170 -2.96246 D41 -0.00141 0.00001 0.00000 0.00143 0.00143 0.00002 D42 1.04081 -0.00003 0.00000 -0.00021 -0.00021 1.04060 D43 2.97254 -0.00004 0.00000 -0.00091 -0.00091 2.97163 D44 -0.58201 0.00004 0.00000 -0.00186 -0.00186 -0.58387 D45 -1.91869 -0.00002 0.00000 0.00003 0.00003 -1.91866 D46 0.01304 -0.00003 0.00000 -0.00067 -0.00067 0.01236 D47 2.74167 0.00005 0.00000 -0.00163 -0.00163 2.74005 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004511 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-1.899794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454989 -0.692986 -0.239558 2 1 0 -1.973515 -1.250177 0.530581 3 1 0 -1.299593 -1.244749 -1.158803 4 6 0 -1.457115 0.688793 -0.239116 5 1 0 -1.303989 1.241650 -1.158085 6 1 0 -1.976732 1.243853 0.531839 7 6 0 0.385662 1.410808 0.505397 8 1 0 0.080000 1.040139 1.478848 9 1 0 0.269130 2.481026 0.397737 10 6 0 1.259227 0.707401 -0.298269 11 1 0 1.836831 1.225484 -1.063336 12 6 0 1.261374 -0.703765 -0.298165 13 6 0 0.389871 -1.409645 0.505555 14 1 0 1.840568 -1.220207 -1.063138 15 1 0 0.276593 -2.480231 0.398130 16 1 0 0.083342 -1.039784 1.479054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083329 1.818850 0.000000 4 C 1.381780 2.149118 2.146909 0.000000 5 H 2.146930 3.083676 2.486403 1.083329 0.000000 6 H 2.149096 2.494033 3.083817 1.082804 1.818908 7 C 2.892906 3.556289 3.558319 2.114576 2.377122 8 H 2.883199 3.218957 3.752492 2.331860 2.984870 9 H 3.667845 4.355340 4.331872 2.568581 2.536008 10 C 3.054750 3.869073 3.331512 2.717050 2.755863 11 H 3.898104 4.815413 3.993535 3.437652 3.142290 12 C 2.717017 3.383769 2.755343 3.054977 3.332446 13 C 2.114781 2.368892 2.377302 2.892979 3.558964 14 H 3.437578 4.133772 3.141714 3.898462 3.994746 15 H 2.568904 2.567793 2.536694 3.668042 4.332718 16 H 2.332458 2.274759 2.985433 2.883244 3.752883 6 7 8 9 10 6 H 0.000000 7 C 2.368433 0.000000 8 H 2.273428 1.085556 0.000000 9 H 2.567582 1.081913 1.811278 0.000000 10 C 3.383532 1.379774 2.158573 2.147198 0.000000 11 H 4.133785 2.145031 3.095724 2.483708 1.089662 12 C 3.868779 2.425697 2.755834 3.407598 1.411168 13 C 3.555636 2.820456 2.654197 3.894037 2.425654 14 H 4.815322 3.391061 3.830204 4.278165 2.153754 15 H 4.354785 3.894045 3.687765 4.961263 3.407571 16 H 3.218093 2.654206 2.079926 3.687800 2.755765 11 12 13 14 15 11 H 0.000000 12 C 2.153750 0.000000 13 C 3.391020 1.379764 0.000000 14 H 2.445694 1.089662 2.145043 0.000000 15 H 4.278147 2.147196 1.081909 2.483744 0.000000 16 H 3.830132 2.158513 1.085568 3.095665 1.811251 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 -1.455919 -0.691943 -0.254328 2 1 0 -1.982765 -1.248759 0.510416 3 1 0 -1.291448 -1.243818 -1.171925 4 6 0 -1.457048 0.689836 -0.253896 5 1 0 -1.294050 1.242584 -1.171232 6 1 0 -1.984188 1.245273 0.511662 7 6 0 0.378473 1.410516 0.509593 8 1 0 0.062517 1.040068 1.479836 9 1 0 0.263834 2.480819 0.400745 10 6 0 1.259772 0.706477 -0.285025 11 1 0 1.845612 1.224142 -1.044088 12 6 0 1.260896 -0.704691 -0.284910 13 6 0 0.380637 -1.409939 0.509770 14 1 0 1.847576 -1.221551 -1.043873 15 1 0 0.267698 -2.480443 0.401174 16 1 0 0.064350 -1.039857 1.480059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993368 3.8662060 2.4556393 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 144.0484391508 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000028 0.000028 -0.001065 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860317709 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000014637 0.000076811 -0.000013356 2 1 -0.000013579 0.000003894 -0.000010726 3 1 -0.000022764 0.000003248 -0.000001846 4 6 -0.000016744 -0.000082834 -0.000007516 5 1 -0.000011022 -0.000003924 0.000002550 6 1 -0.000049814 -0.000006296 -0.000030378 7 6 0.000051353 -0.000019953 -0.000026712 8 1 0.000044998 0.000011570 0.000027191 9 1 0.000018004 0.000003015 0.000002485 10 6 -0.000033056 0.000007441 0.000027779 11 1 0.000005182 0.000003468 0.000007175 12 6 -0.000039499 0.000004159 0.000016292 13 6 0.000055524 0.000012849 -0.000002168 14 1 0.000002768 -0.000003470 0.000005693 15 1 0.000006884 -0.000001173 -0.000005094 16 1 0.000016403 -0.000008805 0.000008632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082834 RMS 0.000026047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069954 RMS 0.000013113 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07896 0.00148 0.00795 0.00890 0.01035 Eigenvalues --- 0.01332 0.01419 0.01556 0.01667 0.01896 Eigenvalues --- 0.02107 0.02444 0.02644 0.02866 0.03331 Eigenvalues --- 0.03485 0.04146 0.04419 0.04726 0.05444 Eigenvalues --- 0.05851 0.06204 0.06600 0.08089 0.09200 Eigenvalues --- 0.10748 0.10969 0.12150 0.21746 0.22610 Eigenvalues --- 0.24994 0.26079 0.26440 0.27078 0.27225 Eigenvalues --- 0.27318 0.27688 0.27908 0.39720 0.60239 Eigenvalues --- 0.61643 0.67956 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 0.53980 0.50056 0.22051 0.20738 -0.19102 A23 D34 D6 D1 R15 1 0.18057 -0.17863 0.16138 -0.15207 0.14141 RFO step: Lambda0=2.696518921D-08 Lambda=-2.10552180D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045632 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61119 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R4 3.99636 0.00004 0.00000 -0.00021 -0.00021 3.99615 R5 4.40771 0.00002 0.00000 0.00036 0.00036 4.40806 R6 2.04720 -0.00001 0.00000 -0.00001 -0.00001 2.04719 R7 2.04620 -0.00001 0.00000 -0.00003 -0.00003 2.04618 R8 3.99597 0.00004 0.00000 0.00047 0.00047 3.99644 R9 4.40658 0.00002 0.00000 0.00097 0.00097 4.40755 R10 4.29616 0.00003 0.00000 0.00234 0.00234 4.29850 R11 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R12 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R13 2.60740 -0.00005 0.00000 0.00000 0.00000 2.60740 R14 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R15 2.66672 -0.00002 0.00000 -0.00013 -0.00013 2.66659 R16 2.60738 -0.00004 0.00000 0.00005 0.00005 2.60743 R17 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R18 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R19 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 A1 1.99339 0.00000 0.00000 -0.00006 -0.00006 1.99333 A2 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A3 1.56357 0.00001 0.00000 0.00051 0.00051 1.56408 A4 1.28206 0.00001 0.00000 0.00024 0.00024 1.28230 A5 2.10576 -0.00001 0.00000 -0.00004 -0.00004 2.10572 A6 1.57203 0.00001 0.00000 -0.00011 -0.00011 1.57192 A7 2.04305 0.00000 0.00000 -0.00023 -0.00023 2.04282 A8 1.91783 0.00000 0.00000 0.00003 0.00003 1.91786 A9 1.72082 0.00000 0.00000 0.00037 0.00037 1.72119 A10 2.10580 0.00000 0.00000 -0.00008 -0.00008 2.10572 A11 2.11015 0.00000 0.00000 0.00005 0.00005 2.11020 A12 1.91795 0.00000 0.00000 -0.00002 -0.00002 1.91792 A13 1.72126 0.00001 0.00000 -0.00026 -0.00026 1.72099 A14 1.99347 0.00000 0.00000 -0.00010 -0.00010 1.99337 A15 1.57203 0.00000 0.00000 -0.00001 -0.00001 1.57203 A16 2.04305 0.00000 0.00000 -0.00002 -0.00002 2.04303 A17 1.56328 0.00001 0.00000 0.00035 0.00035 1.56363 A18 1.78120 0.00001 0.00000 0.00033 0.00033 1.78153 A19 1.74426 0.00000 0.00000 -0.00025 -0.00025 1.74401 A20 1.97868 0.00000 0.00000 -0.00007 -0.00007 1.97861 A21 2.12528 0.00001 0.00000 -0.00002 -0.00002 2.12526 A22 2.11124 -0.00001 0.00000 -0.00005 -0.00005 2.11120 A23 1.42083 0.00001 0.00000 -0.00053 -0.00053 1.42030 A24 2.09691 0.00000 0.00000 -0.00004 -0.00004 2.09687 A25 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A26 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A27 2.10677 0.00001 0.00000 0.00008 0.00008 2.10685 A28 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A29 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09685 A30 1.74407 0.00000 0.00000 0.00006 0.00006 1.74413 A31 1.78136 0.00000 0.00000 -0.00008 -0.00008 1.78128 A32 2.11126 0.00000 0.00000 -0.00011 -0.00011 2.11115 A33 2.12518 0.00001 0.00000 0.00002 0.00002 2.12520 A34 1.97863 0.00000 0.00000 0.00000 0.00000 1.97862 D1 -2.71434 0.00001 0.00000 -0.00029 -0.00029 -2.71463 D2 0.00083 0.00000 0.00000 -0.00069 -0.00069 0.00014 D3 1.78038 0.00001 0.00000 -0.00023 -0.00023 1.78015 D4 1.32333 0.00001 0.00000 0.00002 0.00002 1.32336 D5 0.00062 0.00000 0.00000 -0.00078 -0.00078 -0.00017 D6 2.71579 -0.00002 0.00000 -0.00118 -0.00118 2.71461 D7 -1.78785 -0.00001 0.00000 -0.00072 -0.00072 -1.78857 D8 -2.24489 0.00000 0.00000 -0.00047 -0.00047 -2.24536 D9 1.78898 0.00000 0.00000 -0.00092 -0.00092 1.78806 D10 -1.77903 -0.00001 0.00000 -0.00132 -0.00132 -1.78035 D11 0.00052 0.00000 0.00000 -0.00086 -0.00086 -0.00034 D12 -0.45653 0.00000 0.00000 -0.00061 -0.00061 -0.45714 D13 2.24572 0.00000 0.00000 -0.00079 -0.00079 2.24493 D14 -1.32230 -0.00001 0.00000 -0.00118 -0.00118 -1.32348 D15 0.45725 0.00000 0.00000 -0.00073 -0.00073 0.45652 D16 0.00021 0.00000 0.00000 -0.00048 -0.00048 -0.00027 D17 -3.05473 0.00000 0.00000 0.00057 0.00057 -3.05417 D18 1.04925 0.00000 0.00000 0.00070 0.00070 1.04994 D19 1.23506 0.00000 0.00000 0.00063 0.00063 1.23569 D20 -0.94414 0.00000 0.00000 0.00076 0.00076 -0.94338 D21 -0.90924 0.00001 0.00000 0.00071 0.00071 -0.90852 D22 -3.08844 0.00001 0.00000 0.00084 0.00084 -3.08760 D23 3.08755 -0.00001 0.00000 0.00070 0.00070 3.08825 D24 0.90835 0.00000 0.00000 0.00072 0.00072 0.90907 D25 0.94319 0.00000 0.00000 0.00079 0.00079 0.94398 D26 -1.23602 0.00000 0.00000 0.00082 0.00082 -1.23520 D27 -1.05029 0.00000 0.00000 0.00090 0.00090 -1.04939 D28 3.05369 0.00000 0.00000 0.00092 0.00092 3.05462 D29 -0.87107 0.00000 0.00000 -0.00053 -0.00053 -0.87160 D30 1.38433 0.00001 0.00000 0.00040 0.00040 1.38473 D31 -2.14201 0.00000 0.00000 0.00003 0.00003 -2.14198 D32 1.91871 0.00001 0.00000 0.00013 0.00013 1.91883 D33 -1.04061 0.00001 0.00000 0.00008 0.00008 -1.04054 D34 -2.74036 0.00000 0.00000 0.00032 0.00032 -2.74003 D35 0.58351 0.00000 0.00000 0.00028 0.00028 0.58378 D36 -0.01225 0.00000 0.00000 -0.00008 -0.00008 -0.01233 D37 -2.97157 -0.00001 0.00000 -0.00013 -0.00013 -2.97170 D38 0.00008 0.00000 0.00000 -0.00027 -0.00027 -0.00019 D39 2.96257 0.00000 0.00000 -0.00020 -0.00020 2.96236 D40 -2.96246 -0.00001 0.00000 -0.00031 -0.00031 -2.96277 D41 0.00002 0.00000 0.00000 -0.00024 -0.00024 -0.00022 D42 1.04060 0.00000 0.00000 0.00018 0.00018 1.04078 D43 2.97163 0.00000 0.00000 0.00007 0.00007 2.97170 D44 -0.58387 0.00000 0.00000 -0.00022 -0.00022 -0.58409 D45 -1.91866 -0.00001 0.00000 0.00010 0.00010 -1.91856 D46 0.01236 0.00000 0.00000 0.00000 0.00000 0.01236 D47 2.74005 0.00000 0.00000 -0.00029 -0.00029 2.73976 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-9.179363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455089 -0.693104 -0.239201 2 1 0 -1.973854 -1.249809 0.531126 3 1 0 -1.300022 -1.245276 -1.158258 4 6 0 -1.457055 0.688672 -0.239405 5 1 0 -1.303406 1.241007 -1.158597 6 1 0 -1.977267 1.244191 0.530797 7 6 0 0.385718 1.410858 0.505653 8 1 0 0.080199 1.040115 1.479114 9 1 0 0.269416 2.481130 0.398265 10 6 0 1.259239 0.707538 -0.298137 11 1 0 1.836936 1.225777 -1.063036 12 6 0 1.261251 -0.703559 -0.298342 13 6 0 0.389896 -1.409645 0.505403 14 1 0 1.840263 -1.219907 -1.063525 15 1 0 0.276689 -2.480218 0.397661 16 1 0 0.083755 -1.040157 1.479155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083331 1.818815 0.000000 4 C 1.381777 2.149072 2.146883 0.000000 5 H 2.146877 3.083639 2.486286 1.083326 0.000000 6 H 2.149111 2.494002 3.083669 1.082790 1.818833 7 C 2.893101 3.556315 3.558844 2.114823 2.377334 8 H 2.883359 3.218939 3.752832 2.332374 2.985337 9 H 3.668248 4.355436 4.332667 2.569092 2.536828 10 C 3.054971 3.869338 3.332133 2.716994 2.755382 11 H 3.898492 4.815808 3.994456 3.437619 3.141833 12 C 2.717004 3.384126 2.755546 3.054663 3.331492 13 C 2.114672 2.369288 2.377100 2.892905 3.558388 14 H 3.437496 4.134162 3.141816 3.897967 3.993468 15 H 2.568741 2.568397 2.536136 3.667913 4.331992 16 H 2.332646 2.275186 2.985441 2.883816 3.753087 6 7 8 9 10 6 H 0.000000 7 C 2.368988 0.000000 8 H 2.274668 1.085549 0.000000 9 H 2.568106 1.081916 1.811233 0.000000 10 C 3.383799 1.379774 2.158556 2.147173 0.000000 11 H 4.133859 2.145012 3.095662 2.483633 1.089668 12 C 3.869005 2.425639 2.755836 3.407528 1.411099 13 C 3.556255 2.820506 2.654307 3.894114 2.425675 14 H 4.815306 3.391010 3.830214 4.278091 2.153707 15 H 4.355372 3.894101 3.687939 4.961354 3.407540 16 H 3.219540 2.654498 2.080275 3.688124 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 C 3.391073 1.379790 0.000000 14 H 2.445686 1.089668 2.145018 0.000000 15 H 4.278131 2.147161 1.081920 2.483589 0.000000 16 H 3.830253 2.158538 1.085558 3.095618 1.811250 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 -1.457250 -0.689504 -0.253904 2 1 0 -1.985306 -1.244848 0.511074 3 1 0 -1.294116 -1.242137 -1.171287 4 6 0 -1.455755 0.692272 -0.254205 5 1 0 -1.291275 1.244147 -1.171798 6 1 0 -1.982473 1.249153 0.510573 7 6 0 0.381054 1.409906 0.509737 8 1 0 0.064608 1.040007 1.480022 9 1 0 0.268543 2.480458 0.401098 10 6 0 1.261037 0.704339 -0.284984 11 1 0 1.847870 1.221068 -1.043926 12 6 0 1.259520 -0.706760 -0.285090 13 6 0 0.378177 -1.410598 0.509685 14 1 0 1.845082 -1.224616 -1.044246 15 1 0 0.263406 -2.480894 0.400843 16 1 0 0.062958 -1.040267 1.480214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992167 3.8661045 2.4556062 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 144.0471565044 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000019 0.000878 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860208468 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.000003475 0.000053990 -0.000010822 2 1 -0.000002027 -0.000000749 -0.000003185 3 1 -0.000010151 -0.000000208 -0.000001018 4 6 -0.000008115 -0.000045221 -0.000008813 5 1 -0.000008589 0.000002454 0.000000924 6 1 -0.000017301 -0.000003206 -0.000009281 7 6 0.000033537 -0.000015200 -0.000011042 8 1 0.000021118 0.000004645 0.000015544 9 1 0.000000744 -0.000002373 -0.000005703 10 6 -0.000029380 0.000037202 0.000018501 11 1 0.000002165 0.000001916 0.000002535 12 6 -0.000027750 -0.000042225 0.000018231 13 6 0.000036249 0.000012131 -0.000012843 14 1 0.000003911 -0.000002397 0.000004162 15 1 0.000002426 0.000000438 -0.000001256 16 1 0.000006637 -0.000001198 0.000004067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053990 RMS 0.000017840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041913 RMS 0.000008063 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08028 0.00253 0.00744 0.00900 0.01040 Eigenvalues --- 0.01321 0.01378 0.01568 0.01653 0.01871 Eigenvalues --- 0.02107 0.02450 0.02647 0.02867 0.03339 Eigenvalues --- 0.03486 0.04150 0.04422 0.04699 0.05442 Eigenvalues --- 0.05851 0.06179 0.06593 0.08083 0.09157 Eigenvalues --- 0.10754 0.10969 0.12150 0.21746 0.22610 Eigenvalues --- 0.24994 0.26079 0.26442 0.27078 0.27225 Eigenvalues --- 0.27319 0.27688 0.27908 0.39826 0.60239 Eigenvalues --- 0.61648 0.67863 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 0.53868 0.51151 0.21588 0.20233 -0.18760 D34 A23 D1 D6 R15 1 -0.17543 0.17432 -0.15723 0.14801 0.13976 RFO step: Lambda0=1.030810070D-08 Lambda=-4.97930476D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014048 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 2.61118 -0.00004 0.00000 -0.00002 -0.00002 2.61116 R4 3.99615 0.00002 0.00000 0.00002 0.00002 3.99617 R5 4.40806 0.00001 0.00000 0.00012 0.00012 4.40818 R6 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R7 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R8 3.99644 0.00001 0.00000 -0.00007 -0.00007 3.99636 R9 4.40755 0.00001 0.00000 0.00077 0.00077 4.40832 R10 4.29850 0.00001 0.00000 0.00131 0.00131 4.29981 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R13 2.60740 -0.00004 0.00000 -0.00001 -0.00001 2.60739 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R16 2.60743 -0.00004 0.00000 -0.00002 -0.00002 2.60740 R17 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R18 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R19 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99328 A2 2.11013 0.00000 0.00000 -0.00002 -0.00002 2.11011 A3 1.56408 0.00000 0.00000 -0.00004 -0.00004 1.56404 A4 1.28230 0.00000 0.00000 -0.00008 -0.00008 1.28222 A5 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A6 1.57192 0.00000 0.00000 0.00006 0.00006 1.57199 A7 2.04282 0.00000 0.00000 0.00003 0.00003 2.04285 A8 1.91786 0.00000 0.00000 0.00011 0.00011 1.91797 A9 1.72119 0.00000 0.00000 0.00015 0.00015 1.72134 A10 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A11 2.11020 0.00000 0.00000 -0.00001 -0.00001 2.11018 A12 1.91792 0.00000 0.00000 -0.00010 -0.00010 1.91782 A13 1.72099 0.00000 0.00000 -0.00013 -0.00013 1.72086 A14 1.99337 0.00000 0.00000 -0.00008 -0.00008 1.99328 A15 1.57203 0.00000 0.00000 0.00011 0.00011 1.57214 A16 2.04303 0.00000 0.00000 0.00005 0.00005 2.04308 A17 1.56363 0.00000 0.00000 0.00020 0.00020 1.56383 A18 1.78153 0.00000 0.00000 -0.00019 -0.00019 1.78134 A19 1.74401 0.00000 0.00000 -0.00008 -0.00008 1.74392 A20 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A21 2.12526 0.00000 0.00000 -0.00004 -0.00004 2.12523 A22 2.11120 0.00000 0.00000 -0.00002 -0.00002 2.11118 A23 1.42030 0.00000 0.00000 -0.00045 -0.00045 1.41985 A24 2.09687 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A26 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A27 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10684 A28 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A29 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A30 1.74413 0.00000 0.00000 -0.00004 -0.00004 1.74409 A31 1.78128 0.00000 0.00000 0.00010 0.00010 1.78138 A32 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11112 A33 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12518 A34 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 D1 -2.71463 0.00000 0.00000 -0.00009 -0.00009 -2.71472 D2 0.00014 0.00000 0.00000 -0.00034 -0.00034 -0.00020 D3 1.78015 0.00000 0.00000 -0.00017 -0.00017 1.77998 D4 1.32336 0.00000 0.00000 -0.00005 -0.00005 1.32330 D5 -0.00017 0.00000 0.00000 -0.00026 -0.00026 -0.00043 D6 2.71461 -0.00001 0.00000 -0.00052 -0.00052 2.71409 D7 -1.78857 0.00000 0.00000 -0.00034 -0.00034 -1.78891 D8 -2.24536 0.00000 0.00000 -0.00023 -0.00023 -2.24559 D9 1.78806 0.00000 0.00000 -0.00010 -0.00010 1.78796 D10 -1.78035 0.00000 0.00000 -0.00036 -0.00036 -1.78071 D11 -0.00034 0.00000 0.00000 -0.00019 -0.00019 -0.00053 D12 -0.45714 0.00000 0.00000 -0.00007 -0.00007 -0.45721 D13 2.24493 0.00000 0.00000 -0.00008 -0.00008 2.24484 D14 -1.32348 0.00000 0.00000 -0.00034 -0.00034 -1.32382 D15 0.45652 0.00000 0.00000 -0.00016 -0.00016 0.45636 D16 -0.00027 0.00000 0.00000 -0.00005 -0.00005 -0.00032 D17 -3.05417 0.00000 0.00000 0.00015 0.00015 -3.05402 D18 1.04994 0.00000 0.00000 0.00016 0.00016 1.05010 D19 1.23569 0.00000 0.00000 0.00020 0.00020 1.23589 D20 -0.94338 0.00000 0.00000 0.00021 0.00021 -0.94318 D21 -0.90852 0.00000 0.00000 0.00014 0.00014 -0.90838 D22 -3.08760 0.00000 0.00000 0.00015 0.00015 -3.08745 D23 3.08825 0.00000 0.00000 0.00009 0.00009 3.08834 D24 0.90907 0.00000 0.00000 0.00021 0.00021 0.90929 D25 0.94398 0.00000 0.00000 0.00005 0.00005 0.94403 D26 -1.23520 0.00000 0.00000 0.00017 0.00017 -1.23502 D27 -1.04939 0.00000 0.00000 0.00013 0.00013 -1.04926 D28 3.05462 0.00000 0.00000 0.00026 0.00026 3.05488 D29 -0.87160 0.00000 0.00000 0.00003 0.00003 -0.87157 D30 1.38473 0.00000 0.00000 0.00001 0.00001 1.38474 D31 -2.14198 0.00000 0.00000 -0.00015 -0.00015 -2.14213 D32 1.91883 0.00000 0.00000 -0.00018 -0.00018 1.91866 D33 -1.04054 0.00000 0.00000 -0.00021 -0.00021 -1.04075 D34 -2.74003 0.00000 0.00000 0.00029 0.00029 -2.73974 D35 0.58378 0.00000 0.00000 0.00026 0.00026 0.58404 D36 -0.01233 0.00000 0.00000 0.00013 0.00013 -0.01220 D37 -2.97170 0.00000 0.00000 0.00009 0.00009 -2.97161 D38 -0.00019 0.00000 0.00000 0.00014 0.00014 -0.00005 D39 2.96236 0.00000 0.00000 0.00021 0.00021 2.96257 D40 -2.96277 0.00000 0.00000 0.00010 0.00010 -2.96266 D41 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D42 1.04078 0.00000 0.00000 -0.00012 -0.00012 1.04065 D43 2.97170 0.00000 0.00000 -0.00004 -0.00004 2.97166 D44 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D45 -1.91856 -0.00001 0.00000 -0.00019 -0.00019 -1.91875 D46 0.01236 0.00000 0.00000 -0.00010 -0.00010 0.01226 D47 2.73976 0.00000 0.00000 -0.00023 -0.00023 2.73953 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.974249D-08 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) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3326 -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) 2.1148 -DE/DX = 0.0 ! ! R9 R(4,8) 2.3324 -DE/DX = 0.0 ! ! R10 R(6,8) 2.2747 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -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) 1.3798 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2091 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9013 -DE/DX = 0.0 ! ! A3 A(2,1,13) 89.6152 -DE/DX = 0.0 ! ! A4 A(2,1,16) 73.4705 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.649 -DE/DX = 0.0 ! ! A6 A(3,1,13) 90.0646 -DE/DX = 0.0 ! ! A7 A(3,1,16) 117.0449 -DE/DX = 0.0 ! ! A8 A(4,1,13) 109.8851 -DE/DX = 0.0 ! ! A9 A(4,1,16) 98.617 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6488 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9054 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8888 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.6057 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2115 -DE/DX = 0.0 ! ! A15 A(5,4,7) 90.0706 -DE/DX = 0.0 ! ! A16 A(5,4,8) 117.0568 -DE/DX = 0.0 ! ! A17 A(6,4,7) 89.5896 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0741 -DE/DX = 0.0 ! ! A19 A(4,7,10) 99.9242 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3662 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7687 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9628 -DE/DX = 0.0 ! ! A23 A(6,8,7) 81.3772 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1416 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7119 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3421 -DE/DX = 0.0 ! ! A27 A(10,12,13) 120.7137 -DE/DX = 0.0 ! ! A28 A(10,12,14) 118.3409 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1407 -DE/DX = 0.0 ! ! A30 A(1,13,12) 99.9313 -DE/DX = 0.0 ! ! A31 A(1,13,15) 102.0599 -DE/DX = 0.0 ! ! A32 A(12,13,15) 120.9598 -DE/DX = 0.0 ! ! A33 A(12,13,16) 121.7648 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5371 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0083 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 101.9951 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 75.8227 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.0095 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5358 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) -102.4774 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -128.6498 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) 102.4483 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) -102.0064 -DE/DX = 0.0 ! ! D11 D(13,1,4,7) -0.0196 -DE/DX = 0.0 ! ! D12 D(13,1,4,8) -26.192 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) 128.6248 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) -75.8299 -DE/DX = 0.0 ! ! D15 D(16,1,4,7) 26.1569 -DE/DX = 0.0 ! ! D16 D(16,1,4,8) -0.0155 -DE/DX = 0.0 ! ! D17 D(2,1,13,12) -174.9908 -DE/DX = 0.0 ! ! D18 D(2,1,13,15) 60.1573 -DE/DX = 0.0 ! ! D19 D(3,1,13,12) 70.7999 -DE/DX = 0.0 ! ! D20 D(3,1,13,15) -54.052 -DE/DX = 0.0 ! ! D21 D(4,1,13,12) -52.0545 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) -176.9064 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) 176.9436 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 52.086 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) 54.0859 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) -70.7717 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) -60.1258 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 175.0167 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) -49.9392 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) 79.3393 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) -122.7265 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) 109.9411 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) -59.6183 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) -156.9923 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 33.4482 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) -0.7063 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -170.2658 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) -0.0107 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 169.7309 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -169.7542 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) -0.0125 -DE/DX = 0.0 ! ! D42 D(10,12,13,1) 59.6322 -DE/DX = 0.0 ! ! D43 D(10,12,13,15) 170.2658 -DE/DX = 0.0 ! ! D44 D(10,12,13,16) -33.466 -DE/DX = 0.0 ! ! D45 D(14,12,13,1) -109.9254 -DE/DX = 0.0 ! ! D46 D(14,12,13,15) 0.7082 -DE/DX = 0.0 ! ! D47 D(14,12,13,16) 156.9764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455089 -0.693104 -0.239201 2 1 0 -1.973854 -1.249809 0.531126 3 1 0 -1.300022 -1.245276 -1.158258 4 6 0 -1.457055 0.688672 -0.239405 5 1 0 -1.303406 1.241007 -1.158597 6 1 0 -1.977267 1.244191 0.530797 7 6 0 0.385718 1.410858 0.505653 8 1 0 0.080199 1.040115 1.479114 9 1 0 0.269416 2.481130 0.398265 10 6 0 1.259239 0.707538 -0.298137 11 1 0 1.836936 1.225777 -1.063036 12 6 0 1.261251 -0.703559 -0.298342 13 6 0 0.389896 -1.409645 0.505403 14 1 0 1.840263 -1.219907 -1.063525 15 1 0 0.276689 -2.480218 0.397661 16 1 0 0.083755 -1.040157 1.479155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083331 1.818815 0.000000 4 C 1.381777 2.149072 2.146883 0.000000 5 H 2.146877 3.083639 2.486286 1.083326 0.000000 6 H 2.149111 2.494002 3.083669 1.082790 1.818833 7 C 2.893101 3.556315 3.558844 2.114823 2.377334 8 H 2.883359 3.218939 3.752832 2.332374 2.985337 9 H 3.668248 4.355436 4.332667 2.569092 2.536828 10 C 3.054971 3.869338 3.332133 2.716994 2.755382 11 H 3.898492 4.815808 3.994456 3.437619 3.141833 12 C 2.717004 3.384126 2.755546 3.054663 3.331492 13 C 2.114672 2.369288 2.377100 2.892905 3.558388 14 H 3.437496 4.134162 3.141816 3.897967 3.993468 15 H 2.568741 2.568397 2.536136 3.667913 4.331992 16 H 2.332646 2.275186 2.985441 2.883816 3.753087 6 7 8 9 10 6 H 0.000000 7 C 2.368988 0.000000 8 H 2.274668 1.085549 0.000000 9 H 2.568106 1.081916 1.811233 0.000000 10 C 3.383799 1.379774 2.158556 2.147173 0.000000 11 H 4.133859 2.145012 3.095662 2.483633 1.089668 12 C 3.869005 2.425639 2.755836 3.407528 1.411099 13 C 3.556255 2.820506 2.654307 3.894114 2.425675 14 H 4.815306 3.391010 3.830214 4.278091 2.153707 15 H 4.355372 3.894101 3.687939 4.961354 3.407540 16 H 3.219540 2.654498 2.080275 3.688124 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 C 3.391073 1.379790 0.000000 14 H 2.445686 1.089668 2.145018 0.000000 15 H 4.278131 2.147161 1.081920 2.483589 0.000000 16 H 3.830253 2.158538 1.085558 3.095618 1.811250 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 -1.457250 -0.689504 -0.253904 2 1 0 -1.985306 -1.244848 0.511074 3 1 0 -1.294116 -1.242137 -1.171287 4 6 0 -1.455755 0.692272 -0.254205 5 1 0 -1.291275 1.244147 -1.171798 6 1 0 -1.982473 1.249153 0.510573 7 6 0 0.381054 1.409906 0.509737 8 1 0 0.064608 1.040007 1.480022 9 1 0 0.268543 2.480458 0.401098 10 6 0 1.261037 0.704339 -0.284984 11 1 0 1.847870 1.221068 -1.043926 12 6 0 1.259520 -0.706760 -0.285090 13 6 0 0.378177 -1.410598 0.509685 14 1 0 1.845082 -1.224616 -1.044246 15 1 0 0.263406 -2.480894 0.400843 16 1 0 0.062958 -1.040267 1.480214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992167 3.8661045 2.4556062 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280358 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862548 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856136 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 4.268501 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 4.268421 0.000000 0.000000 0.000000 14 H 0.000000 0.862493 0.000000 0.000000 15 H 0.000000 0.000000 0.865339 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.280358 2 H 0.137452 3 H 0.143866 4 C -0.280322 5 H 0.143864 6 H 0.137455 7 C -0.268501 8 H 0.149217 9 H 0.134668 10 C -0.153854 11 H 0.137502 12 C -0.153938 13 C -0.268421 14 H 0.137507 15 H 0.134661 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.000997 7 C 0.015384 10 C -0.016352 12 C -0.016431 13 C 0.015443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471565044D+02 E-N=-2.461442191820D+02 KE=-2.102704875809D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C6H10|MDE14|06-Dec-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.4550892856,-0.6931036517,-0.239 2012717|H,-1.9738544841,-1.249809255,0.5311259318|H,-1.3000221874,-1.2 452763709,-1.1582580968|C,-1.4570548147,0.6886716505,-0.2394052233|H,- 1.3034061859,1.2410068309,-1.1585973146|H,-1.9772668083,1.2441907928,0 .530797282|C,0.3857176534,1.4108577004,0.5056534137|H,0.0801985749,1.0 401146038,1.4791136222|H,0.2694163112,2.4811303337,0.3982646006|C,1.25 9238516,0.707538388,-0.2981373335|H,1.8369363139,1.2257765793,-1.06303 62015|C,1.26125063,-0.7035593299,-0.2983416566|C,0.3898956375,-1.40964 49574,0.5054027396|H,1.840262939,-1.2199067698,-1.0635253859|H,0.27668 90258,-2.4802181763,0.3976612832|H,0.0837551643,-1.0401573684,1.479154 6106||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=3.322e-009| RMSF=1.784e-005|Dipole=-0.2085348,-0.0003433,0.0602779|PG=C01 [X(C6H10 )]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 15:17:57 2016. 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4550892856,-0.6931036517,-0.2392012717 H,0,-1.9738544841,-1.249809255,0.5311259318 H,0,-1.3000221874,-1.2452763709,-1.1582580968 C,0,-1.4570548147,0.6886716505,-0.2394052233 H,0,-1.3034061859,1.2410068309,-1.1585973146 H,0,-1.9772668083,1.2441907928,0.530797282 C,0,0.3857176534,1.4108577004,0.5056534137 H,0,0.0801985749,1.0401146038,1.4791136222 H,0,0.2694163112,2.4811303337,0.3982646006 C,0,1.259238516,0.707538388,-0.2981373335 H,0,1.8369363139,1.2257765793,-1.0630362015 C,0,1.26125063,-0.7035593299,-0.2983416566 C,0,0.3898956375,-1.4096449574,0.5054027396 H,0,1.840262939,-1.2199067698,-1.0635253859 H,0,0.2766890258,-2.4802181763,0.3976612832 H,0,0.0837551643,-1.0401573684,1.4791546106 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) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3326 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) 2.1148 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3324 calculate D2E/DX2 analytically ! ! R10 R(6,8) 2.2747 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0855 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) 1.3798 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2091 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9013 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 89.6152 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 73.4705 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.649 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 90.0646 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 117.0449 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 109.8851 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 98.617 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.6488 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.9054 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8888 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.6057 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2115 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 90.0706 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 117.0568 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 89.5896 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.0741 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 99.9242 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.3662 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.7687 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.9628 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 81.3772 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.1416 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 120.7119 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 118.3421 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 120.7137 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 118.3409 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1407 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 99.9313 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 102.0599 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 120.9598 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.7648 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.3668 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5371 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0083 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 101.9951 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 75.8227 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0095 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 155.5358 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -102.4774 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -128.6498 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) 102.4483 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) -102.0064 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,7) -0.0196 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,8) -26.192 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) 128.6248 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) -75.8299 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,7) 26.1569 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,8) -0.0155 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,12) -174.9908 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,15) 60.1573 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,12) 70.7999 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,15) -54.052 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,12) -52.0545 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,15) -176.9064 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) 176.9436 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 52.086 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) 54.0859 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) -70.7717 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) -60.1258 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 175.0167 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) -49.9392 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) 79.3393 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) -122.7265 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) 109.9411 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) -59.6183 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) -156.9923 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 33.4482 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) -0.7063 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -170.2658 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) -0.0107 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) 169.7309 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -169.7542 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) -0.0125 calculate D2E/DX2 analytically ! ! D42 D(10,12,13,1) 59.6322 calculate D2E/DX2 analytically ! ! D43 D(10,12,13,15) 170.2658 calculate D2E/DX2 analytically ! ! D44 D(10,12,13,16) -33.466 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,1) -109.9254 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,15) 0.7082 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,16) 156.9764 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 -1.455089 -0.693104 -0.239201 2 1 0 -1.973854 -1.249809 0.531126 3 1 0 -1.300022 -1.245276 -1.158258 4 6 0 -1.457055 0.688672 -0.239405 5 1 0 -1.303406 1.241007 -1.158597 6 1 0 -1.977267 1.244191 0.530797 7 6 0 0.385718 1.410858 0.505653 8 1 0 0.080199 1.040115 1.479114 9 1 0 0.269416 2.481130 0.398265 10 6 0 1.259239 0.707538 -0.298137 11 1 0 1.836936 1.225777 -1.063036 12 6 0 1.261251 -0.703559 -0.298342 13 6 0 0.389896 -1.409645 0.505403 14 1 0 1.840263 -1.219907 -1.063525 15 1 0 0.276689 -2.480218 0.397661 16 1 0 0.083755 -1.040157 1.479155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083331 1.818815 0.000000 4 C 1.381777 2.149072 2.146883 0.000000 5 H 2.146877 3.083639 2.486286 1.083326 0.000000 6 H 2.149111 2.494002 3.083669 1.082790 1.818833 7 C 2.893101 3.556315 3.558844 2.114823 2.377334 8 H 2.883359 3.218939 3.752832 2.332374 2.985337 9 H 3.668248 4.355436 4.332667 2.569092 2.536828 10 C 3.054971 3.869338 3.332133 2.716994 2.755382 11 H 3.898492 4.815808 3.994456 3.437619 3.141833 12 C 2.717004 3.384126 2.755546 3.054663 3.331492 13 C 2.114672 2.369288 2.377100 2.892905 3.558388 14 H 3.437496 4.134162 3.141816 3.897967 3.993468 15 H 2.568741 2.568397 2.536136 3.667913 4.331992 16 H 2.332646 2.275186 2.985441 2.883816 3.753087 6 7 8 9 10 6 H 0.000000 7 C 2.368988 0.000000 8 H 2.274668 1.085549 0.000000 9 H 2.568106 1.081916 1.811233 0.000000 10 C 3.383799 1.379774 2.158556 2.147173 0.000000 11 H 4.133859 2.145012 3.095662 2.483633 1.089668 12 C 3.869005 2.425639 2.755836 3.407528 1.411099 13 C 3.556255 2.820506 2.654307 3.894114 2.425675 14 H 4.815306 3.391010 3.830214 4.278091 2.153707 15 H 4.355372 3.894101 3.687939 4.961354 3.407540 16 H 3.219540 2.654498 2.080275 3.688124 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153720 0.000000 13 C 3.391073 1.379790 0.000000 14 H 2.445686 1.089668 2.145018 0.000000 15 H 4.278131 2.147161 1.081920 2.483589 0.000000 16 H 3.830253 2.158538 1.085558 3.095618 1.811250 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 -1.457250 -0.689504 -0.253904 2 1 0 -1.985306 -1.244848 0.511074 3 1 0 -1.294116 -1.242137 -1.171287 4 6 0 -1.455755 0.692272 -0.254205 5 1 0 -1.291275 1.244147 -1.171798 6 1 0 -1.982473 1.249153 0.510573 7 6 0 0.381054 1.409906 0.509737 8 1 0 0.064608 1.040007 1.480022 9 1 0 0.268543 2.480458 0.401098 10 6 0 1.261037 0.704339 -0.284984 11 1 0 1.847870 1.221068 -1.043926 12 6 0 1.259520 -0.706760 -0.285090 13 6 0 0.378177 -1.410598 0.509685 14 1 0 1.845082 -1.224616 -1.044246 15 1 0 0.263406 -2.480894 0.400843 16 1 0 0.062958 -1.040267 1.480214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992167 3.8661045 2.4556062 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 144.0471565044 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\ts_but+ethene_pm6_afterfreezing.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=895124. 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) = 0.112860208469 A.U. after 2 cycles NFock= 1 Conv=0.20D-09 -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=9.42D-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=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.19D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.04D-09 Max=8.12D-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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280358 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862548 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856136 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 4.268501 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 4.268421 0.000000 0.000000 0.000000 14 H 0.000000 0.862493 0.000000 0.000000 15 H 0.000000 0.000000 0.865339 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.280358 2 H 0.137452 3 H 0.143866 4 C -0.280322 5 H 0.143864 6 H 0.137455 7 C -0.268501 8 H 0.149217 9 H 0.134668 10 C -0.153854 11 H 0.137502 12 C -0.153938 13 C -0.268421 14 H 0.137507 15 H 0.134661 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.000997 7 C 0.015384 10 C -0.016352 12 C -0.016431 13 C 0.015443 APT charges: 1 1 C -0.303823 2 H 0.150711 3 H 0.135731 4 C -0.303729 5 H 0.135706 6 H 0.150706 7 C -0.219871 8 H 0.122232 9 H 0.154952 10 C -0.194244 11 H 0.154275 12 C -0.194479 13 C -0.219690 14 H 0.154283 15 H 0.154942 16 H 0.122222 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017381 4 C -0.017317 7 C 0.057313 10 C -0.039968 12 C -0.040196 13 C 0.057474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471565044D+02 E-N=-2.461442191819D+02 KE=-2.102704875807D+01 Exact polarizability: 62.759 0.007 67.156 -6.718 0.008 33.557 Approx polarizability: 52.476 0.009 60.151 -7.647 0.008 24.970 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 --- -948.4727 -3.4751 -1.4961 -0.1250 -0.0062 1.9618 Low frequencies --- 5.4026 145.1220 200.5528 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5150117 4.9009787 3.6316226 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 -- -948.4727 145.1219 200.5528 Red. masses -- 6.8315 2.0456 4.7244 Frc consts -- 3.6209 0.0254 0.1120 IR Inten -- 15.7410 0.5781 2.1962 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 -0.01 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 0.30 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 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 14 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 15 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3480 355.0787 406.8821 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6348 1.2536 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 -0.12 0.22 -0.14 0.02 0.47 0.07 0.28 -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 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 14 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.13 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.5385 592.4245 662.0141 Red. masses -- 3.6318 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5609 3.2307 5.9869 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 0.07 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 -0.08 0.08 6 1 -0.29 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 0.04 -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 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 14 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 15 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9479 796.8005 863.1657 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7873 0.0022 9.0553 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 0.00 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 0.02 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 6 -0.01 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 14 1 0.28 -0.03 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 15 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 898.0316 924.2200 927.0763 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8641 26.8038 0.8782 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 -0.34 -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 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 14 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 15 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6885 973.5468 1035.6171 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4531 2.0746 0.7622 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 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 14 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 15 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8374 1092.3083 1092.6850 Red. masses -- 1.4826 1.2134 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1540 111.4297 2.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.04 -0.01 0.02 0.09 -0.01 0.02 2 1 0.13 -0.02 0.08 -0.30 0.07 -0.15 -0.27 0.09 -0.14 3 1 0.20 -0.04 0.05 -0.35 0.08 -0.11 -0.36 0.01 -0.07 4 6 0.03 0.00 0.01 0.05 0.01 0.02 -0.09 -0.01 -0.02 5 1 -0.20 -0.04 -0.05 -0.37 -0.08 -0.11 0.33 0.01 0.07 6 1 -0.13 -0.02 -0.08 -0.31 -0.08 -0.16 0.25 0.09 0.13 7 6 0.01 -0.10 0.04 0.06 0.02 0.05 -0.06 -0.03 -0.03 8 1 -0.15 0.31 0.10 -0.34 -0.05 -0.12 0.31 0.13 0.15 9 1 0.39 -0.05 -0.28 -0.26 -0.04 -0.15 0.31 0.03 0.09 10 6 0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 0.02 0.00 11 1 0.04 0.20 0.06 0.00 0.05 0.00 0.00 0.08 0.04 12 6 -0.01 0.06 0.07 0.00 -0.02 -0.02 -0.01 0.02 0.00 13 6 -0.01 -0.10 -0.04 0.06 -0.02 0.05 0.06 -0.03 0.04 14 1 -0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 15 1 -0.39 -0.05 0.28 -0.24 0.04 -0.15 -0.33 0.03 -0.10 16 1 0.15 0.31 -0.10 -0.32 0.05 -0.11 -0.33 0.14 -0.15 22 23 24 A A A Frequencies -- 1132.4296 1176.4485 1247.8456 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2343 0.8775 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 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 14 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 15 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 16 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0751 1306.1309 1324.1653 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1914 0.3224 23.8715 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 0.28 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 -0.29 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 0.18 -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 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.19 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 15 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2320 1388.6986 1443.9520 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6786 15.5381 1.3768 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 -0.05 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 0.06 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 0.00 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 -0.07 -0.05 -0.21 0.04 13 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 14 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 15 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 16 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.8426 1609.6562 2704.6873 Red. masses -- 8.9514 7.0474 1.0872 Frc consts -- 13.6002 10.7583 4.6859 IR Inten -- 1.6022 0.1674 0.7450 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 -0.01 -0.18 0.05 -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 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 6 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 7 6 -0.12 0.15 0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.09 0.05 -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 -0.03 -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 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 14 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 15 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 16 1 -0.11 0.14 0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7027 2711.7478 2735.8126 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4391 10.0222 86.9683 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 -0.03 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 -0.02 -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 -0.17 -0.16 0.49 -0.01 -0.01 0.03 9 1 -0.05 0.35 -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 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 14 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 15 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 16 1 0.18 -0.16 -0.53 0.16 -0.16 -0.49 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0819 2758.4273 2762.5906 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8925 90.6950 28.1027 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 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 14 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 15 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 -0.04 0.03 0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7511 2771.6693 2774.1282 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1498 24.7719 141.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 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 -0.16 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 -0.17 0.04 0.12 -0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 -0.12 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 0.34 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 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 14 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 15 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 16 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 ------------------- - 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24149 466.81128 734.94733 X 0.99964 0.00045 -0.02686 Y -0.00045 1.00000 0.00003 Z 0.02686 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86610 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.6 (Joules/Mol) 81.09383 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.55 391.85 510.88 585.41 (Kelvin) 672.68 852.37 952.49 1025.77 1146.42 1241.90 1292.07 1329.74 1333.85 1373.58 1400.71 1490.02 1507.60 1571.59 1572.13 1629.31 1692.64 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.52 2310.45 2315.93 3891.44 3897.21 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 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= 0.099767 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128939D-45 -45.889616 -105.664747 Total V=0 0.356865D+14 13.552504 31.205795 Vib (Bot) 0.328489D-58 -58.483479 -134.663186 Vib (Bot) 1 0.139917D+01 0.145870 0.335879 Vib (Bot) 2 0.994019D+00 -0.002606 -0.005999 Vib (Bot) 3 0.708760D+00 -0.149501 -0.344238 Vib (Bot) 4 0.517881D+00 -0.285770 -0.658010 Vib (Bot) 5 0.435836D+00 -0.360677 -0.830489 Vib (Bot) 6 0.361518D+00 -0.441870 -1.017444 Vib (Bot) 7 0.254010D+00 -0.595149 -1.370380 Vib (V=0) 0.909164D+01 0.958642 2.207355 Vib (V=0) 1 0.198582D+01 0.297941 0.686034 Vib (V=0) 2 0.161269D+01 0.207550 0.477902 Vib (V=0) 3 0.136738D+01 0.135888 0.312894 Vib (V=0) 4 0.121986D+01 0.086311 0.198737 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111701D+01 0.048055 0.110651 Vib (V=0) 7 0.106082D+01 0.025642 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003475 0.000053991 -0.000010822 2 1 -0.000002027 -0.000000749 -0.000003186 3 1 -0.000010151 -0.000000208 -0.000001018 4 6 -0.000008115 -0.000045221 -0.000008813 5 1 -0.000008589 0.000002455 0.000000924 6 1 -0.000017301 -0.000003206 -0.000009281 7 6 0.000033538 -0.000015200 -0.000011042 8 1 0.000021118 0.000004645 0.000015544 9 1 0.000000744 -0.000002373 -0.000005704 10 6 -0.000029380 0.000037202 0.000018501 11 1 0.000002165 0.000001916 0.000002535 12 6 -0.000027750 -0.000042225 0.000018231 13 6 0.000036250 0.000012131 -0.000012843 14 1 0.000003911 -0.000002397 0.000004162 15 1 0.000002426 0.000000438 -0.000001256 16 1 0.000006637 -0.000001198 0.000004067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053991 RMS 0.000017840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041914 RMS 0.000008063 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 --- -0.09069 0.00167 0.00613 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02884 0.03173 Eigenvalues --- 0.03907 0.04339 0.04542 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06926 0.08345 0.09931 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26005 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39975 0.54351 Eigenvalues --- 0.55789 0.63919 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 A23 1 0.57064 0.51311 0.21235 0.19374 0.17083 D35 R15 R3 D34 R9 1 -0.16620 0.15521 -0.15261 -0.14903 0.13919 Angle between quadratic step and forces= 73.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021263 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 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 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R4 3.99615 0.00002 0.00000 0.00011 0.00011 3.99626 R5 4.40806 0.00001 0.00000 0.00032 0.00032 4.40839 R6 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 3.99644 0.00001 0.00000 -0.00017 -0.00017 3.99626 R9 4.40755 0.00001 0.00000 0.00084 0.00084 4.40839 R10 4.29850 0.00001 0.00000 0.00137 0.00137 4.29987 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R13 2.60740 -0.00004 0.00000 -0.00002 -0.00002 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66659 0.00002 0.00000 0.00001 0.00001 2.66661 R16 2.60743 -0.00004 0.00000 -0.00005 -0.00005 2.60738 R17 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R18 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R19 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A2 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A3 1.56408 0.00000 0.00000 -0.00007 -0.00007 1.56401 A4 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A5 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A6 1.57192 0.00000 0.00000 0.00016 0.00016 1.57209 A7 2.04282 0.00000 0.00000 0.00015 0.00015 2.04296 A8 1.91786 0.00000 0.00000 0.00004 0.00004 1.91790 A9 1.72119 0.00000 0.00000 -0.00006 -0.00006 1.72113 A10 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A11 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A12 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A13 1.72099 0.00000 0.00000 0.00013 0.00013 1.72113 A14 1.99337 0.00000 0.00000 -0.00012 -0.00012 1.99325 A15 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A16 2.04303 0.00000 0.00000 -0.00006 -0.00006 2.04297 A17 1.56363 0.00000 0.00000 0.00037 0.00037 1.56401 A18 1.78153 0.00000 0.00000 -0.00019 -0.00019 1.78134 A19 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A20 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A21 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12521 A22 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A23 1.42030 0.00000 0.00000 -0.00036 -0.00036 1.41994 A24 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A25 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A26 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A27 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A28 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A29 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A30 1.74413 0.00000 0.00000 -0.00012 -0.00012 1.74401 A31 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A32 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A33 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A34 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71463 0.00000 0.00000 0.00034 0.00034 -2.71429 D2 0.00014 0.00000 0.00000 -0.00015 -0.00015 0.00000 D3 1.78015 0.00000 0.00000 0.00028 0.00028 1.78043 D4 1.32336 0.00000 0.00000 0.00029 0.00029 1.32365 D5 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D6 2.71461 -0.00001 0.00000 -0.00032 -0.00032 2.71429 D7 -1.78857 0.00000 0.00000 0.00010 0.00010 -1.78847 D8 -2.24536 0.00000 0.00000 0.00011 0.00011 -2.24525 D9 1.78806 0.00000 0.00000 0.00041 0.00041 1.78847 D10 -1.78035 0.00000 0.00000 -0.00008 -0.00008 -1.78043 D11 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D12 -0.45714 0.00000 0.00000 0.00036 0.00036 -0.45678 D13 2.24493 0.00000 0.00000 0.00032 0.00032 2.24525 D14 -1.32348 0.00000 0.00000 -0.00017 -0.00017 -1.32365 D15 0.45652 0.00000 0.00000 0.00025 0.00025 0.45678 D16 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D17 -3.05417 0.00000 0.00000 -0.00028 -0.00028 -3.05445 D18 1.04994 0.00000 0.00000 -0.00023 -0.00023 1.04971 D19 1.23569 0.00000 0.00000 -0.00020 -0.00020 1.23549 D20 -0.94338 0.00000 0.00000 -0.00015 -0.00015 -0.94354 D21 -0.90852 0.00000 0.00000 -0.00030 -0.00030 -0.90882 D22 -3.08760 0.00000 0.00000 -0.00025 -0.00025 -3.08785 D23 3.08825 0.00000 0.00000 -0.00039 -0.00039 3.08785 D24 0.90907 0.00000 0.00000 -0.00025 -0.00025 0.90882 D25 0.94398 0.00000 0.00000 -0.00044 -0.00044 0.94354 D26 -1.23520 0.00000 0.00000 -0.00029 -0.00029 -1.23549 D27 -1.04939 0.00000 0.00000 -0.00032 -0.00032 -1.04971 D28 3.05462 0.00000 0.00000 -0.00017 -0.00017 3.05445 D29 -0.87160 0.00000 0.00000 0.00047 0.00047 -0.87113 D30 1.38473 0.00000 0.00000 0.00020 0.00020 1.38493 D31 -2.14198 0.00000 0.00000 -0.00016 -0.00016 -2.14214 D32 1.91883 0.00000 0.00000 -0.00012 -0.00012 1.91871 D33 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D34 -2.74003 0.00000 0.00000 0.00050 0.00050 -2.73953 D35 0.58378 0.00000 0.00000 0.00047 0.00047 0.58425 D36 -0.01233 0.00000 0.00000 0.00014 0.00014 -0.01219 D37 -2.97170 0.00000 0.00000 0.00010 0.00010 -2.97159 D38 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D39 2.96236 0.00000 0.00000 0.00025 0.00025 2.96261 D40 -2.96277 0.00000 0.00000 0.00015 0.00015 -2.96261 D41 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D42 1.04078 0.00000 0.00000 -0.00009 -0.00009 1.04069 D43 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D44 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D45 -1.91856 -0.00001 0.00000 -0.00015 -0.00015 -1.91871 D46 0.01236 0.00000 0.00000 -0.00017 -0.00017 0.01219 D47 2.73976 0.00000 0.00000 -0.00022 -0.00022 2.73953 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.878655D-08 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) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3326 -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) 2.1148 -DE/DX = 0.0 ! ! R9 R(4,8) 2.3324 -DE/DX = 0.0 ! ! R10 R(6,8) 2.2747 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -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) 1.3798 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2091 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9013 -DE/DX = 0.0 ! ! A3 A(2,1,13) 89.6152 -DE/DX = 0.0 ! ! A4 A(2,1,16) 73.4705 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.649 -DE/DX = 0.0 ! ! A6 A(3,1,13) 90.0646 -DE/DX = 0.0 ! ! A7 A(3,1,16) 117.0449 -DE/DX = 0.0 ! ! A8 A(4,1,13) 109.8851 -DE/DX = 0.0 ! ! A9 A(4,1,16) 98.617 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6488 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9054 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8888 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.6057 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2115 -DE/DX = 0.0 ! ! A15 A(5,4,7) 90.0706 -DE/DX = 0.0 ! ! A16 A(5,4,8) 117.0568 -DE/DX = 0.0 ! ! A17 A(6,4,7) 89.5896 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0741 -DE/DX = 0.0 ! ! A19 A(4,7,10) 99.9242 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3662 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7687 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9628 -DE/DX = 0.0 ! ! A23 A(6,8,7) 81.3772 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1416 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7119 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3421 -DE/DX = 0.0 ! ! A27 A(10,12,13) 120.7137 -DE/DX = 0.0 ! ! A28 A(10,12,14) 118.3409 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1407 -DE/DX = 0.0 ! ! A30 A(1,13,12) 99.9313 -DE/DX = 0.0 ! ! A31 A(1,13,15) 102.0599 -DE/DX = 0.0 ! ! A32 A(12,13,15) 120.9598 -DE/DX = 0.0 ! ! A33 A(12,13,16) 121.7648 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5371 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0083 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 101.9951 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 75.8227 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.0095 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5358 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) -102.4774 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -128.6498 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) 102.4483 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) -102.0064 -DE/DX = 0.0 ! ! D11 D(13,1,4,7) -0.0196 -DE/DX = 0.0 ! ! D12 D(13,1,4,8) -26.192 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) 128.6248 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) -75.8299 -DE/DX = 0.0 ! ! D15 D(16,1,4,7) 26.1569 -DE/DX = 0.0 ! ! D16 D(16,1,4,8) -0.0155 -DE/DX = 0.0 ! ! D17 D(2,1,13,12) -174.9908 -DE/DX = 0.0 ! ! D18 D(2,1,13,15) 60.1573 -DE/DX = 0.0 ! ! D19 D(3,1,13,12) 70.7999 -DE/DX = 0.0 ! ! D20 D(3,1,13,15) -54.052 -DE/DX = 0.0 ! ! D21 D(4,1,13,12) -52.0545 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) -176.9064 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) 176.9436 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 52.086 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) 54.0859 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) -70.7717 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) -60.1258 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 175.0167 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) -49.9392 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) 79.3393 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) -122.7265 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) 109.9411 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) -59.6183 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) -156.9923 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 33.4482 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) -0.7063 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -170.2658 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) -0.0107 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 169.7309 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -169.7542 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) -0.0125 -DE/DX = 0.0 ! ! D42 D(10,12,13,1) 59.6322 -DE/DX = 0.0 ! ! D43 D(10,12,13,15) 170.2658 -DE/DX = 0.0 ! ! D44 D(10,12,13,16) -33.466 -DE/DX = 0.0 ! ! D45 D(14,12,13,1) -109.9254 -DE/DX = 0.0 ! ! D46 D(14,12,13,15) 0.7082 -DE/DX = 0.0 ! ! D47 D(14,12,13,16) 156.9764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C6H10|MDE14|06-Dec-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.4550892856,-0.6931036517,-0.2392012717|H,-1.9 738544841,-1.249809255,0.5311259318|H,-1.3000221874,-1.2452763709,-1.1 582580968|C,-1.4570548147,0.6886716505,-0.2394052233|H,-1.3034061859,1 .2410068309,-1.1585973146|H,-1.9772668083,1.2441907928,0.530797282|C,0 .3857176534,1.4108577004,0.5056534137|H,0.0801985749,1.0401146038,1.47 91136222|H,0.2694163112,2.4811303337,0.3982646006|C,1.259238516,0.7075 38388,-0.2981373335|H,1.8369363139,1.2257765793,-1.0630362015|C,1.2612 5063,-0.7035593299,-0.2983416566|C,0.3898956375,-1.4096449574,0.505402 7396|H,1.840262939,-1.2199067698,-1.0635253859|H,0.2766890258,-2.48021 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 15:18:04 2016.