Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7504. 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 20-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 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=700000,71=2,140=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.05173 0.72594 -1.95696 H 0.87425 1.3165 -1.96942 H -0.97371 1.32255 -1.97512 C -0.05614 -0.59962 -1.92277 H -0.98212 -1.19019 -1.91031 H 0.86584 -1.19623 -1.90461 C -0.38305 1.47103 -0.20527 H -1.40368 1.07058 -0.25776 H -0.31454 2.56656 -0.21006 C 0.70237 0.69643 -0.14009 H 1.70509 1.15853 -0.08898 C 0.70673 -0.753 -0.12856 H 1.7121 -1.20817 -0.06804 C -0.37387 -1.53508 -0.18381 H -1.39676 -1.14168 -0.24486 H -0.29878 -2.63012 -0.17112 Add virtual bond connecting atoms C7 and H3 Dist= 3.54D+00. Add virtual bond connecting atoms H8 and H3 Dist= 3.38D+00. Add virtual bond connecting atoms C12 and H6 Dist= 3.47D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.52D+00. Add virtual bond connecting atoms H15 and H5 Dist= 3.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.8717 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.7882 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.8627 calculate D2E/DX2 analytically ! ! R9 R(5,15) 1.717 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.8374 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1053 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4495 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1053 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3351 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0976 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5476 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.725 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7274 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 76.2639 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 96.2818 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 122.725 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 122.7274 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 114.5476 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 80.4897 calculate D2E/DX2 analytically ! ! A10 A(4,5,15) 101.5025 calculate D2E/DX2 analytically ! ! A11 A(4,6,12) 79.1789 calculate D2E/DX2 analytically ! ! A12 A(3,7,9) 95.4364 calculate D2E/DX2 analytically ! ! A13 A(3,7,10) 104.8742 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 114.9572 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 123.1362 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 121.9066 calculate D2E/DX2 analytically ! ! A17 A(7,10,11) 119.8189 calculate D2E/DX2 analytically ! ! A18 A(7,10,12) 125.6629 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 114.5181 calculate D2E/DX2 analytically ! ! A20 A(6,12,10) 103.5201 calculate D2E/DX2 analytically ! ! A21 A(6,12,13) 82.8084 calculate D2E/DX2 analytically ! ! A22 A(6,12,14) 83.6141 calculate D2E/DX2 analytically ! ! A23 A(10,12,13) 114.5178 calculate D2E/DX2 analytically ! ! A24 A(10,12,14) 125.6626 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 119.8195 calculate D2E/DX2 analytically ! ! A26 A(5,14,12) 101.1979 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 102.5776 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 123.1365 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.9066 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.9569 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) -76.9627 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -105.6504 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,7) 103.0373 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) 74.3496 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,9) 121.9903 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,10) -3.0819 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,14) -110.9912 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,15) -82.3159 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,14) 69.0088 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,15) 97.6841 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,12) 82.0397 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,12) -97.9603 calculate D2E/DX2 analytically ! ! D17 D(4,5,14,12) 4.2662 calculate D2E/DX2 analytically ! ! D18 D(4,5,14,16) -122.3328 calculate D2E/DX2 analytically ! ! D19 D(4,6,12,10) -58.2916 calculate D2E/DX2 analytically ! ! D20 D(4,6,12,13) -171.8603 calculate D2E/DX2 analytically ! ! D21 D(4,6,12,14) 66.9104 calculate D2E/DX2 analytically ! ! D22 D(3,7,10,11) 106.3142 calculate D2E/DX2 analytically ! ! D23 D(3,7,10,12) -73.6908 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,11) -179.9952 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,12) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(9,7,10,11) 0.0042 calculate D2E/DX2 analytically ! ! D27 D(9,7,10,12) 179.9992 calculate D2E/DX2 analytically ! ! D28 D(7,10,12,6) 91.9497 calculate D2E/DX2 analytically ! ! D29 D(7,10,12,13) -179.8753 calculate D2E/DX2 analytically ! ! D30 D(7,10,12,14) 0.1306 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,6) -88.0551 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,13) 0.1199 calculate D2E/DX2 analytically ! ! D33 D(11,10,12,14) -179.8742 calculate D2E/DX2 analytically ! ! D34 D(6,12,14,5) -34.7121 calculate D2E/DX2 analytically ! ! D35 D(6,12,14,15) -102.0827 calculate D2E/DX2 analytically ! ! D36 D(6,12,14,16) 77.9163 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,5) 67.3655 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,15) -0.0052 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,16) 179.9938 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,5) -112.6283 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -179.999 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051725 0.725938 -1.956962 2 1 0 0.874251 1.316504 -1.969422 3 1 0 -0.973712 1.322548 -1.975125 4 6 0 -0.056142 -0.599624 -1.922771 5 1 0 -0.982118 -1.190189 -1.910311 6 1 0 0.865845 -1.196234 -1.904609 7 6 0 -0.383051 1.471030 -0.205267 8 1 0 -1.403677 1.070578 -0.257758 9 1 0 -0.314543 2.566563 -0.210060 10 6 0 0.702366 0.696426 -0.140092 11 1 0 1.705095 1.158534 -0.088976 12 6 0 0.706729 -0.752998 -0.128557 13 1 0 1.712103 -1.208167 -0.068041 14 6 0 -0.373871 -1.535077 -0.183813 15 1 0 -1.396762 -1.141682 -0.244862 16 1 0 -0.298776 -2.630117 -0.171123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 7 C 1.932194 2.171849 1.871716 2.710036 3.216853 8 H 2.198601 2.859935 1.788213 2.716191 2.831910 9 H 2.551204 2.463987 2.257771 3.609001 4.177284 10 C 1.967370 1.939199 2.562931 2.330885 3.087148 11 H 2.600563 2.061876 3.280315 3.091258 4.006854 12 C 2.470945 2.774831 3.246781 1.955684 2.493590 13 H 3.227984 3.269742 4.153925 2.633826 3.263911 14 C 2.891371 3.588554 3.425584 2.000000 1.862716 15 H 2.868521 3.764875 3.040594 2.215054 1.716975 16 H 3.809641 4.492849 4.396990 2.692591 2.359052 6 7 8 9 10 6 H 0.000000 7 C 3.400264 0.000000 8 H 3.605729 1.097631 0.000000 9 H 4.292255 1.097684 1.851069 0.000000 10 C 2.592760 1.335061 2.142254 2.129885 0.000000 11 H 3.089627 2.114600 3.114593 2.464984 1.105270 12 C 1.837426 2.477863 2.792120 3.474064 1.449476 13 H 2.022196 3.403909 3.864811 4.286729 2.156904 14 C 2.147754 3.006197 2.802750 4.102152 2.477862 15 H 2.806622 2.802756 2.212309 3.863093 2.792124 16 H 2.533246 4.102154 3.863089 5.196849 3.474066 11 12 13 14 15 11 H 0.000000 12 C 2.156909 0.000000 13 H 2.366804 1.105269 0.000000 14 C 3.403914 1.335064 2.114607 0.000000 15 H 3.864817 2.142260 3.114600 1.097631 0.000000 16 H 4.286738 2.129889 2.464995 1.097685 1.851067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815771 1.090859 -0.245105 2 1 0 1.392608 0.767403 -1.122026 3 1 0 1.424648 1.347812 0.632151 4 6 0 -0.508159 1.165102 -0.245514 5 1 0 -1.084996 1.488558 0.631408 6 1 0 -1.117036 0.908150 -1.122769 7 6 0 1.424617 -0.523886 0.623962 8 1 0 1.043724 -0.124545 1.572772 9 1 0 2.516050 -0.627664 0.569984 10 6 0 0.632343 -0.862122 -0.395983 11 1 0 1.075051 -1.259483 -1.327507 12 6 0 -0.813380 -0.759323 -0.413218 13 1 0 -1.285773 -1.093582 -1.354885 14 6 0 -1.573622 -0.308387 0.587324 15 1 0 -1.162521 0.036737 1.544757 16 1 0 -2.667174 -0.256847 0.507320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8611277 3.8981566 3.1014030 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 148.8366073995 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(RAM1) = 0.306139265039 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0142 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=3.69D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.76D-02 Max=2.96D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.51D-03 Max=1.08D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.71D-03 Max=1.25D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.30D-04 Max=1.32D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.49D-05 Max=4.56D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.80D-06 Max=6.80D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.58D-06 Max=8.53D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=2.26D-07 Max=9.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.86D-08 Max=1.69D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.76D-09 Max=2.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.29 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 -- -1.49642 -1.19426 -1.09317 -0.91238 -0.77184 Alpha occ. eigenvalues -- -0.71691 -0.64540 -0.58059 -0.53680 -0.52735 Alpha occ. eigenvalues -- -0.51805 -0.45751 -0.45499 -0.43758 -0.41030 Alpha occ. eigenvalues -- -0.33547 -0.27377 Alpha virt. eigenvalues -- 0.01792 0.08176 0.08397 0.14116 0.14195 Alpha virt. eigenvalues -- 0.15294 0.15788 0.16096 0.17309 0.18279 Alpha virt. eigenvalues -- 0.18392 0.19555 0.20521 0.20719 0.21447 Alpha virt. eigenvalues -- 0.21788 0.23318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.266528 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.894112 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.305739 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880876 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888904 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.144512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884465 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156517 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877169 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.876733 0.000000 0.000000 0.000000 14 C 0.000000 4.147389 0.000000 0.000000 15 H 0.000000 0.000000 0.887801 0.000000 16 H 0.000000 0.000000 0.000000 0.883596 Mulliken charges: 1 1 C -0.266528 2 H 0.105888 3 H 0.121707 4 C -0.305739 5 H 0.119124 6 H 0.111096 7 C -0.144512 8 H 0.111113 9 H 0.115535 10 C -0.156517 11 H 0.122831 12 C -0.138479 13 H 0.123267 14 C -0.147389 15 H 0.112199 16 H 0.116404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038933 4 C -0.075519 7 C 0.082136 10 C -0.033686 12 C -0.015212 14 C 0.081215 APT charges: 1 1 C -0.084672 2 H 0.055253 3 H 0.084904 4 C -0.095174 5 H 0.084951 6 H 0.061025 7 C -0.049207 8 H 0.070522 9 H 0.100087 10 C -0.241291 11 H 0.096213 12 C -0.277401 13 H 0.093481 14 C -0.072781 15 H 0.071739 16 H 0.102305 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055484 4 C 0.050803 7 C 0.121402 10 C -0.145079 12 C -0.183920 14 C 0.101263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0565 Y= -0.7297 Z= 0.6620 Tot= 0.9869 N-N= 1.488366073995D+02 E-N=-2.527115312823D+02 KE=-2.162387099619D+01 Exact polarizability: 77.518 -2.373 34.666 -0.080 10.894 50.674 Approx polarizability: 61.854 -1.928 25.702 0.143 9.512 38.628 Calling FoFJK, ICntrl= 100127 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 -0.015064937 0.032200951 -0.106409266 2 1 0.009196921 0.005342956 -0.036221923 3 1 -0.008559826 0.003276082 -0.033306535 4 6 -0.020625084 -0.033838965 -0.125646130 5 1 -0.008490362 -0.001681427 -0.035444775 6 1 0.010879474 -0.004807348 -0.042616665 7 6 -0.031875012 0.030843007 0.055312539 8 1 -0.009908278 0.000429712 0.021930993 9 1 0.000233753 0.002544136 0.002300435 10 6 0.059762734 -0.012840952 0.111840735 11 1 0.001697217 0.000182479 0.003777552 12 6 0.051193537 0.015784625 0.098431513 13 1 0.001956643 -0.000584265 0.003617985 14 6 -0.030947578 -0.033640651 0.060425007 15 1 -0.009822716 -0.001689433 0.022635649 16 1 0.000373513 -0.001520907 -0.000627113 ------------------------------------------------------------------- Cartesian Forces: Max 0.125646130 RMS 0.039964221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.143739244 RMS 0.029580225 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 --- -0.06856 -0.01173 0.00227 0.00892 0.01276 Eigenvalues --- 0.01305 0.01739 0.01825 0.02148 0.02584 Eigenvalues --- 0.02716 0.03249 0.03917 0.04247 0.05365 Eigenvalues --- 0.05593 0.07475 0.07930 0.08943 0.09156 Eigenvalues --- 0.09716 0.10133 0.10652 0.11195 0.12330 Eigenvalues --- 0.14193 0.15474 0.20253 0.29427 0.30037 Eigenvalues --- 0.31839 0.33514 0.34145 0.35081 0.35961 Eigenvalues --- 0.36634 0.36895 0.37229 0.41683 0.70713 Eigenvalues --- 0.74379 0.84080 Eigenvectors required to have negative eigenvalues: D25 A5 A4 A13 D8 1 0.26931 -0.26042 -0.25505 0.25443 -0.21550 D28 D38 A26 D5 D3 1 -0.19690 -0.19551 0.17682 0.17053 0.16699 RFO step: Lambda0=1.252828795D-02 Lambda=-1.84188863D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04392395 RMS(Int)= 0.00212935 Iteration 2 RMS(Cart)= 0.00252829 RMS(Int)= 0.00086865 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00086863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.01104 0.00000 0.01273 0.01273 2.08829 R2 2.07555 -0.00140 0.00000 -0.02999 -0.02859 2.04696 R3 2.50580 0.04178 0.00000 0.00316 0.00494 2.51074 R4 3.53703 0.12267 0.00000 0.15744 0.15738 3.69441 R5 3.37923 0.03174 0.00000 0.08946 0.08938 3.46862 R6 2.07557 0.01371 0.00000 -0.00301 -0.00282 2.07275 R7 2.07555 0.02715 0.00000 0.02707 0.02729 2.10284 R8 3.52002 0.05475 0.00000 0.08697 0.08732 3.60734 R9 3.24461 0.03254 0.00000 0.03519 0.03535 3.27996 R10 3.47223 0.14374 0.00000 0.11947 0.11916 3.59139 R11 2.07422 -0.01259 0.00000 0.00068 0.00058 2.07480 R12 2.07432 0.00254 0.00000 0.00141 0.00141 2.07573 R13 2.52290 0.06486 0.00000 0.01997 0.01859 2.54149 R14 2.08866 0.00179 0.00000 -0.00146 -0.00146 2.08720 R15 2.73911 0.02053 0.00000 -0.01867 -0.02044 2.71868 R16 2.08866 0.00222 0.00000 0.00061 0.00061 2.08927 R17 2.52291 0.04886 0.00000 0.01301 0.01283 2.53574 R18 2.07422 0.00141 0.00000 0.00227 0.00258 2.07680 R19 2.07432 0.00154 0.00000 0.00034 0.00034 2.07467 A1 1.99923 -0.00782 0.00000 -0.04017 -0.04155 1.95768 A2 2.14196 -0.00698 0.00000 -0.05007 -0.05143 2.09052 A3 2.14200 0.01480 0.00000 0.09024 0.08877 2.23076 A4 1.33106 0.04278 0.00000 -0.03337 -0.03059 1.30047 A5 1.68043 0.02860 0.00000 -0.07111 -0.06888 1.61155 A6 2.14196 0.00672 0.00000 0.02503 0.02355 2.16550 A7 2.14200 -0.00407 0.00000 -0.01487 -0.01540 2.12660 A8 1.99923 -0.00265 0.00000 -0.01017 -0.01190 1.98733 A9 1.40481 0.03544 0.00000 0.02204 0.02278 1.42759 A10 1.77155 0.02115 0.00000 -0.00077 -0.00079 1.77076 A11 1.38193 0.02952 0.00000 0.05978 0.06036 1.44229 A12 1.66568 0.00590 0.00000 -0.02116 -0.02088 1.64480 A13 1.83040 0.02045 0.00000 0.04097 0.04100 1.87140 A14 2.00638 -0.00415 0.00000 -0.00268 -0.00202 2.00436 A15 2.14913 0.00562 0.00000 0.01608 0.01531 2.16444 A16 2.12767 -0.00148 0.00000 -0.01340 -0.01329 2.11438 A17 2.09124 0.00614 0.00000 -0.00478 -0.00377 2.08746 A18 2.19323 -0.01092 0.00000 -0.00125 -0.00330 2.18993 A19 1.99872 0.00477 0.00000 0.00603 0.00703 2.00575 A20 1.80677 0.00241 0.00000 -0.02028 -0.01964 1.78713 A21 1.44528 0.02291 0.00000 0.03537 0.03538 1.48066 A22 1.45934 -0.01974 0.00000 -0.02505 -0.02531 1.43403 A23 1.99871 -0.00841 0.00000 -0.00895 -0.00843 1.99028 A24 2.19323 0.00729 0.00000 0.01530 0.01420 2.20742 A25 2.09125 0.00112 0.00000 -0.00635 -0.00585 2.08540 A26 1.76624 0.02100 0.00000 0.03809 0.03806 1.80430 A27 1.79032 -0.01765 0.00000 -0.02248 -0.02221 1.76811 A28 2.14914 -0.00482 0.00000 0.00560 0.00552 2.15465 A29 2.12767 -0.00017 0.00000 -0.00806 -0.00835 2.11932 A30 2.00638 0.00499 0.00000 0.00247 0.00283 2.00921 D1 -1.34325 -0.02025 0.00000 -0.05539 -0.05515 -1.39840 D2 -1.84395 -0.00454 0.00000 -0.05426 -0.05468 -1.89863 D3 1.79834 -0.04742 0.00000 0.04290 0.04491 1.84325 D4 1.29765 -0.03170 0.00000 0.04403 0.04538 1.34302 D5 3.14159 0.00125 0.00000 0.01091 0.01097 -3.13062 D6 0.00000 0.03886 0.00000 0.11005 0.10971 0.10971 D7 0.00000 0.03062 0.00000 -0.09536 -0.09581 -0.09581 D8 3.14159 0.06823 0.00000 0.00377 0.00293 -3.13867 D9 2.12913 -0.00101 0.00000 0.05359 0.05431 2.18345 D10 -0.05379 -0.00792 0.00000 0.06391 0.06485 0.01106 D11 -1.93716 0.01022 0.00000 0.05463 0.05368 -1.88348 D12 -1.43668 0.01004 0.00000 0.05529 0.05466 -1.38202 D13 1.20443 -0.02456 0.00000 -0.03706 -0.03802 1.16641 D14 1.70491 -0.02474 0.00000 -0.03639 -0.03704 1.66787 D15 1.43186 0.01176 0.00000 -0.04530 -0.04246 1.38940 D16 -1.70973 0.04654 0.00000 0.04639 0.04695 -1.66278 D17 0.07446 0.00348 0.00000 -0.01782 -0.01923 0.05523 D18 -2.13511 0.00202 0.00000 -0.01583 -0.01664 -2.15175 D19 -1.01738 -0.01761 0.00000 -0.03393 -0.03381 -1.05119 D20 -2.99953 -0.01363 0.00000 -0.03272 -0.03271 -3.03224 D21 1.16781 -0.01428 0.00000 -0.02425 -0.02435 1.14346 D22 1.85553 0.01159 0.00000 -0.01259 -0.01243 1.84310 D23 -1.28615 0.03199 0.00000 -0.00221 -0.00197 -1.28812 D24 -3.14151 -0.01480 0.00000 -0.01022 -0.01023 3.13144 D25 0.00000 0.00560 0.00000 0.00016 0.00022 0.00022 D26 0.00007 -0.01005 0.00000 -0.00945 -0.00925 -0.00918 D27 3.14158 0.01035 0.00000 0.00093 0.00120 -3.14040 D28 1.60482 -0.04178 0.00000 -0.03996 -0.04031 1.56452 D29 -3.13942 -0.01689 0.00000 -0.01140 -0.01135 3.13242 D30 0.00228 -0.02060 0.00000 0.00226 0.00256 0.00484 D31 -1.53685 -0.02232 0.00000 -0.03006 -0.03028 -1.56713 D32 0.00209 0.00256 0.00000 -0.00150 -0.00133 0.00076 D33 -3.13940 -0.00114 0.00000 0.01216 0.01259 -3.12681 D34 -0.60584 0.01952 0.00000 0.03633 0.03615 -0.56969 D35 -1.78168 0.01336 0.00000 0.03401 0.03411 -1.74757 D36 1.35990 0.01293 0.00000 0.03279 0.03262 1.39251 D37 1.17575 0.00876 0.00000 -0.00584 -0.00614 1.16961 D38 -0.00009 0.00260 0.00000 -0.00815 -0.00817 -0.00826 D39 3.14148 0.00217 0.00000 -0.00937 -0.00967 3.13182 D40 -1.96573 0.00487 0.00000 0.00848 0.00846 -1.95727 D41 -3.14158 -0.00129 0.00000 0.00617 0.00643 -3.13515 D42 0.00000 -0.00172 0.00000 0.00495 0.00493 0.00493 Item Value Threshold Converged? Maximum Force 0.143739 0.000450 NO RMS Force 0.029580 0.000300 NO Maximum Displacement 0.133300 0.001800 NO RMS Displacement 0.044523 0.001200 NO Predicted change in Energy=-5.671246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119615 0.728174 -1.987575 2 1 0 0.828287 1.293842 -2.039500 3 1 0 -0.985798 1.376804 -2.035876 4 6 0 -0.095931 -0.600233 -1.983784 5 1 0 -0.992584 -1.230735 -1.944285 6 1 0 0.858111 -1.170289 -1.928085 7 6 0 -0.363620 1.473629 -0.185054 8 1 0 -1.390220 1.093281 -0.268062 9 1 0 -0.275660 2.568529 -0.186113 10 6 0 0.724091 0.688511 -0.088992 11 1 0 1.725270 1.149576 -0.018437 12 6 0 0.717203 -0.750107 -0.079997 13 1 0 1.721997 -1.204744 -0.002357 14 6 0 -0.361406 -1.543244 -0.170042 15 1 0 -1.388475 -1.161710 -0.255767 16 1 0 -0.269641 -2.637252 -0.163823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105076 0.000000 3 H 1.083202 1.815985 0.000000 4 C 1.328624 2.108270 2.168699 0.000000 5 H 2.145058 3.114181 2.609156 1.096850 0.000000 6 H 2.136270 2.466828 3.146316 1.112773 1.851753 7 C 1.965789 2.211773 1.955000 2.758259 3.286955 8 H 2.168978 2.846048 1.835513 2.736215 2.892902 9 H 2.580024 2.505708 2.312170 3.647599 4.247300 10 C 2.077988 2.044937 2.681012 2.433831 3.173734 11 H 2.731059 2.215872 3.386973 3.200186 4.094081 12 C 2.554297 2.833676 3.354016 2.075585 2.574868 13 H 3.326980 3.345385 4.258139 2.756148 3.337770 14 C 2.919114 3.599902 3.521063 2.061409 1.908922 15 H 2.860215 3.758387 3.126498 2.229791 1.735680 16 H 3.830753 4.491893 4.486659 2.737130 2.381382 6 7 8 9 10 6 H 0.000000 7 C 3.394272 0.000000 8 H 3.596445 1.097936 0.000000 9 H 4.277694 1.098429 1.850762 0.000000 10 C 2.618275 1.344899 2.160143 2.131526 0.000000 11 H 3.127378 2.120432 3.125981 2.458712 1.104499 12 C 1.900484 2.474715 2.806185 3.465600 1.438662 13 H 2.110903 3.399537 3.877810 4.273405 2.141900 14 C 2.171873 3.016911 2.831842 4.112698 2.483063 15 H 2.800691 2.828487 2.255025 3.893314 2.813195 16 H 2.556643 4.112009 3.896593 5.205832 3.471858 11 12 13 14 15 11 H 0.000000 12 C 2.151461 0.000000 13 H 2.354377 1.105593 0.000000 14 C 3.410055 1.341853 2.117373 0.000000 15 H 3.885071 2.152717 3.121074 1.098994 0.000000 16 H 4.282624 2.131245 2.458612 1.097867 1.854040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835059 1.126810 -0.236426 2 1 0 1.383325 0.799417 -1.138321 3 1 0 1.503237 1.409963 0.567744 4 6 0 -0.488636 1.235454 -0.272043 5 1 0 -1.101424 1.562781 0.576737 6 1 0 -1.081047 0.908169 -1.155330 7 6 0 1.422321 -0.542681 0.619288 8 1 0 1.072222 -0.078933 1.550863 9 1 0 2.510925 -0.670978 0.548399 10 6 0 0.609387 -0.934024 -0.378079 11 1 0 1.041500 -1.384728 -1.289157 12 6 0 -0.823887 -0.809793 -0.384412 13 1 0 -1.304362 -1.185434 -1.306569 14 6 0 -1.583350 -0.284265 0.589039 15 1 0 -1.174493 0.113187 1.528536 16 1 0 -2.675251 -0.222442 0.492899 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4920911 3.9052366 2.9713605 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 147.5394376519 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.011891 -0.000864 0.006412 Ang= 1.55 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(RAM1) = 0.250011606746 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0116 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=3.56D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.75D-02 Max=3.15D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.93D-03 Max=6.86D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=1.20D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.11D-04 Max=1.45D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.21D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.36D-06 Max=9.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.31D-06 Max=9.56D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=1.73D-07 Max=8.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.03D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.33 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. Calling FoFJK, ICntrl= 100127 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 0.001563586 0.023890039 -0.094997178 2 1 0.005388867 0.002971220 -0.026791143 3 1 -0.016986734 0.002523637 -0.027427741 4 6 -0.013800325 -0.027340348 -0.097059505 5 1 -0.007808882 -0.000757949 -0.032956302 6 1 0.001748529 0.001506639 -0.038168522 7 6 -0.015251324 0.020407084 0.044922903 8 1 -0.008214161 -0.000314088 0.021746127 9 1 -0.000083852 0.001706350 0.001624412 10 6 0.039070584 -0.007388893 0.090598452 11 1 0.000677872 0.000479994 0.002003938 12 6 0.039205781 0.008845847 0.082829878 13 1 0.001020836 -0.001502312 0.002396561 14 6 -0.019208005 -0.022555978 0.050345385 15 1 -0.007388054 -0.001441286 0.021440806 16 1 0.000065282 -0.001029959 -0.000508072 ------------------------------------------------------------------- Cartesian Forces: Max 0.097059505 RMS 0.032207361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117164009 RMS 0.023433131 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04956 -0.00677 0.00807 0.01147 0.01307 Eigenvalues --- 0.01571 0.01653 0.01787 0.02016 0.02539 Eigenvalues --- 0.02744 0.03108 0.03764 0.04482 0.05274 Eigenvalues --- 0.05755 0.07307 0.07924 0.08483 0.09116 Eigenvalues --- 0.09664 0.09952 0.10268 0.11435 0.12293 Eigenvalues --- 0.13458 0.14488 0.20143 0.28420 0.30399 Eigenvalues --- 0.32741 0.33356 0.34255 0.35217 0.35806 Eigenvalues --- 0.36770 0.36917 0.37596 0.42965 0.69362 Eigenvalues --- 0.72528 0.81682 Eigenvectors required to have negative eigenvalues: D25 D8 A5 A4 A13 1 0.29400 -0.26188 -0.25172 -0.24673 0.23764 D3 D5 D38 D28 D4 1 0.20066 0.19232 -0.19138 -0.18044 0.16652 RFO step: Lambda0=2.132560917D-02 Lambda=-1.34245105D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.03822948 RMS(Int)= 0.00255215 Iteration 2 RMS(Cart)= 0.00305244 RMS(Int)= 0.00112869 Iteration 3 RMS(Cart)= 0.00001153 RMS(Int)= 0.00112866 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08829 0.00740 0.00000 0.01374 0.01374 2.10204 R2 2.04696 0.00162 0.00000 -0.02186 -0.02015 2.02681 R3 2.51074 0.02738 0.00000 0.00724 0.00936 2.52010 R4 3.69441 0.09969 0.00000 0.15596 0.15563 3.85004 R5 3.46862 0.02875 0.00000 0.11119 0.11120 3.57982 R6 2.07275 0.01076 0.00000 -0.00016 0.00012 2.07287 R7 2.10284 0.01746 0.00000 0.01238 0.01270 2.11554 R8 3.60734 0.04748 0.00000 0.07274 0.07245 3.67979 R9 3.27996 0.02913 0.00000 0.04410 0.04415 3.32411 R10 3.59139 0.11716 0.00000 0.10339 0.10377 3.69517 R11 2.07480 -0.00888 0.00000 0.00095 0.00095 2.07575 R12 2.07573 0.00169 0.00000 0.00169 0.00169 2.07741 R13 2.54149 0.04492 0.00000 0.01564 0.01405 2.55554 R14 2.08720 0.00094 0.00000 -0.00191 -0.00191 2.08529 R15 2.71868 0.01675 0.00000 -0.01355 -0.01565 2.70303 R16 2.08927 0.00171 0.00000 0.00125 0.00125 2.09051 R17 2.53574 0.03384 0.00000 0.01085 0.01054 2.54628 R18 2.07680 0.00050 0.00000 0.00047 0.00106 2.07786 R19 2.07467 0.00103 0.00000 0.00054 0.00054 2.07521 A1 1.95768 -0.00453 0.00000 -0.05066 -0.05199 1.90569 A2 2.09052 -0.00440 0.00000 -0.05143 -0.05298 2.03754 A3 2.23076 0.01079 0.00000 0.09184 0.08914 2.31991 A4 1.30047 0.03154 0.00000 -0.05162 -0.04787 1.25260 A5 1.61155 0.02073 0.00000 -0.08912 -0.08592 1.52563 A6 2.16550 0.00545 0.00000 0.00622 0.00565 2.17115 A7 2.12660 -0.00465 0.00000 -0.00921 -0.00889 2.11771 A8 1.98733 -0.00319 0.00000 -0.00214 -0.00349 1.98384 A9 1.42759 0.02726 0.00000 0.00994 0.01095 1.43854 A10 1.77076 0.01604 0.00000 -0.00984 -0.00956 1.76120 A11 1.44229 0.02307 0.00000 0.04367 0.04444 1.48673 A12 1.64480 0.00463 0.00000 -0.02345 -0.02383 1.62097 A13 1.87140 0.01632 0.00000 0.04473 0.04515 1.91655 A14 2.00436 -0.00345 0.00000 -0.00637 -0.00544 1.99893 A15 2.16444 0.00446 0.00000 0.01913 0.01793 2.18237 A16 2.11438 -0.00100 0.00000 -0.01275 -0.01256 2.10181 A17 2.08746 0.00417 0.00000 -0.00201 -0.00093 2.08653 A18 2.18993 -0.00877 0.00000 -0.00924 -0.01162 2.17831 A19 2.00575 0.00446 0.00000 0.01107 0.01216 2.01792 A20 1.78713 0.00157 0.00000 -0.01494 -0.01418 1.77295 A21 1.48066 0.01794 0.00000 0.03011 0.03020 1.51087 A22 1.43403 -0.01557 0.00000 -0.01966 -0.02000 1.41404 A23 1.99028 -0.00527 0.00000 -0.00336 -0.00279 1.98749 A24 2.20742 0.00498 0.00000 0.01058 0.00950 2.21693 A25 2.08540 0.00031 0.00000 -0.00730 -0.00681 2.07858 A26 1.80430 0.01667 0.00000 0.03417 0.03442 1.83872 A27 1.76811 -0.01366 0.00000 -0.02219 -0.02239 1.74573 A28 2.15465 -0.00307 0.00000 0.00802 0.00765 2.16231 A29 2.11932 -0.00022 0.00000 -0.00759 -0.00784 2.11148 A30 2.00921 0.00329 0.00000 -0.00042 0.00018 2.00939 D1 -1.39840 -0.01613 0.00000 -0.05395 -0.05268 -1.45108 D2 -1.89863 -0.00278 0.00000 -0.05347 -0.05348 -1.95210 D3 1.84325 -0.03773 0.00000 0.07152 0.07473 1.91798 D4 1.34302 -0.02438 0.00000 0.07201 0.07393 1.41696 D5 -3.13062 -0.00077 0.00000 0.01759 0.01859 -3.11204 D6 0.10971 0.03073 0.00000 0.08493 0.08489 0.19460 D7 -0.09581 0.02237 0.00000 -0.11544 -0.11544 -0.21126 D8 -3.13867 0.05387 0.00000 -0.04810 -0.04914 3.09538 D9 2.18345 -0.00050 0.00000 0.06290 0.06355 2.24699 D10 0.01106 -0.00633 0.00000 0.07327 0.07433 0.08539 D11 -1.88348 0.01058 0.00000 0.04620 0.04388 -1.83960 D12 -1.38202 0.00920 0.00000 0.04526 0.04361 -1.33842 D13 1.16641 -0.01879 0.00000 -0.01675 -0.01824 1.14818 D14 1.66787 -0.02017 0.00000 -0.01768 -0.01851 1.64936 D15 1.38940 0.00851 0.00000 -0.03227 -0.02925 1.36015 D16 -1.66278 0.03656 0.00000 0.02821 0.02990 -1.63289 D17 0.05523 0.00271 0.00000 -0.01994 -0.02142 0.03381 D18 -2.15175 0.00193 0.00000 -0.01615 -0.01699 -2.16874 D19 -1.05119 -0.01296 0.00000 -0.03699 -0.03658 -1.08777 D20 -3.03224 -0.01115 0.00000 -0.03963 -0.03958 -3.07182 D21 1.14346 -0.01055 0.00000 -0.02937 -0.02955 1.11391 D22 1.84310 0.00900 0.00000 -0.01706 -0.01758 1.82552 D23 -1.28812 0.02579 0.00000 0.00580 0.00504 -1.28308 D24 3.13144 -0.01182 0.00000 0.00143 0.00141 3.13286 D25 0.00022 0.00497 0.00000 0.02429 0.02404 0.02426 D26 -0.00918 -0.00811 0.00000 -0.01308 -0.01300 -0.02218 D27 -3.14040 0.00867 0.00000 0.00977 0.00962 -3.13078 D28 1.56452 -0.03344 0.00000 -0.04556 -0.04592 1.51860 D29 3.13242 -0.01387 0.00000 -0.01932 -0.01916 3.11325 D30 0.00484 -0.01602 0.00000 -0.01199 -0.01198 -0.00714 D31 -1.56713 -0.01735 0.00000 -0.02359 -0.02403 -1.59116 D32 0.00076 0.00222 0.00000 0.00265 0.00273 0.00349 D33 -3.12681 0.00007 0.00000 0.00999 0.00991 -3.11691 D34 -0.56969 0.01542 0.00000 0.03463 0.03480 -0.53489 D35 -1.74757 0.01093 0.00000 0.02291 0.02283 -1.72474 D36 1.39251 0.01051 0.00000 0.02834 0.02814 1.42065 D37 1.16961 0.00599 0.00000 0.00162 0.00211 1.17173 D38 -0.00826 0.00150 0.00000 -0.01010 -0.00986 -0.01812 D39 3.13182 0.00108 0.00000 -0.00467 -0.00455 3.12726 D40 -1.95727 0.00378 0.00000 0.00928 0.00959 -1.94768 D41 -3.13515 -0.00072 0.00000 -0.00244 -0.00238 -3.13753 D42 0.00493 -0.00113 0.00000 0.00299 0.00292 0.00786 Item Value Threshold Converged? Maximum Force 0.117164 0.000450 NO RMS Force 0.023433 0.000300 NO Maximum Displacement 0.125092 0.001800 NO RMS Displacement 0.039475 0.001200 NO Predicted change in Energy=-3.600286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185811 0.729136 -2.005682 2 1 0 0.778593 1.275774 -2.097518 3 1 0 -0.996102 1.425214 -2.101835 4 6 0 -0.125193 -0.602857 -2.029192 5 1 0 -0.998800 -1.263994 -1.975046 6 1 0 0.852415 -1.142646 -1.950599 7 6 0 -0.343776 1.468989 -0.172231 8 1 0 -1.375102 1.104780 -0.273646 9 1 0 -0.244273 2.563797 -0.172493 10 6 0 0.748037 0.682131 -0.039572 11 1 0 1.745608 1.145731 0.047687 12 6 0 0.728584 -0.748118 -0.039423 13 1 0 1.729777 -1.209510 0.052901 14 6 0 -0.351362 -1.544809 -0.160163 15 1 0 -1.380667 -1.171321 -0.260456 16 1 0 -0.249918 -2.638264 -0.160480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112349 0.000000 3 H 1.072539 1.780980 0.000000 4 C 1.333579 2.085846 2.208354 0.000000 5 H 2.152778 3.102345 2.692196 1.096914 0.000000 6 H 2.141148 2.424003 3.167616 1.119495 1.855349 7 C 1.983400 2.236912 2.037355 2.790811 3.338921 8 H 2.134354 2.827392 1.894358 2.749588 2.940655 9 H 2.594221 2.531991 2.363044 3.672766 4.297731 10 C 2.177124 2.142076 2.801271 2.524344 3.253444 11 H 2.849606 2.356679 3.495071 3.297102 4.174924 12 C 2.623847 2.886935 3.457087 2.170073 2.645112 13 H 3.415493 3.421358 4.360627 2.853780 3.400099 14 C 2.933287 3.603586 3.606496 2.105160 1.947263 15 H 2.843454 3.745060 3.206331 2.242274 1.759042 16 H 3.840347 4.486608 4.564811 2.765958 2.396267 6 7 8 9 10 6 H 0.000000 7 C 3.378477 0.000000 8 H 3.581191 1.098438 0.000000 9 H 4.254657 1.099321 1.848712 0.000000 10 C 2.644377 1.352331 2.177417 2.131435 0.000000 11 H 3.166640 2.125649 3.137477 2.453368 1.103489 12 C 1.955398 2.466406 2.813110 3.454409 1.430381 13 H 2.188207 3.394799 3.886238 4.264448 2.133230 14 C 2.194647 3.013831 2.842753 4.110020 2.486459 15 H 2.800725 2.837986 2.276146 3.905155 2.831158 16 H 2.580027 4.108342 3.910144 5.202078 3.469230 11 12 13 14 15 11 H 0.000000 12 C 2.151416 0.000000 13 H 2.355300 1.106253 0.000000 14 C 3.417527 1.347433 2.118717 0.000000 15 H 3.903496 2.162613 3.126422 1.099555 0.000000 16 H 4.282999 2.131847 2.450727 1.098151 1.854862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857038 1.152335 -0.218845 2 1 0 1.382120 0.825986 -1.143565 3 1 0 1.582357 1.465652 0.506473 4 6 0 -0.466914 1.291401 -0.297863 5 1 0 -1.104660 1.631261 0.527363 6 1 0 -1.039861 0.916528 -1.183566 7 6 0 1.411619 -0.561869 0.610505 8 1 0 1.089456 -0.051455 1.528250 9 1 0 2.497495 -0.712874 0.529405 10 6 0 0.584207 -1.002738 -0.364084 11 1 0 1.007616 -1.498094 -1.254608 12 6 0 -0.837542 -0.845856 -0.360980 13 1 0 -1.334598 -1.250292 -1.262735 14 6 0 -1.586421 -0.254416 0.590311 15 1 0 -1.175161 0.176915 1.514345 16 1 0 -2.676689 -0.176768 0.484377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2092532 3.9272113 2.8741482 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 146.5596957588 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.009154 -0.000754 0.007773 Ang= 1.38 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(RAM1) = 0.214404013426 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0100 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=3.59D-01 Max=4.02D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.82D-02 Max=3.07D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.18D-03 Max=6.29D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.48D-03 Max=1.22D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.20D-04 Max=2.04D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.96D-05 Max=6.02D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.07D-05 Max=9.91D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.29D-06 Max=7.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.65D-07 Max=7.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.95D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.94 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. Calling FoFJK, ICntrl= 100127 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 0.019212581 0.017830894 -0.084138115 2 1 0.002901807 0.001512467 -0.018976058 3 1 -0.024686599 0.001427418 -0.021936288 4 6 -0.011729948 -0.021009843 -0.070441586 5 1 -0.006811245 -0.000581368 -0.031036696 6 1 -0.003150950 0.004492537 -0.034912591 7 6 -0.004806880 0.014248469 0.036393815 8 1 -0.006676741 -0.001086666 0.021547127 9 1 -0.000351377 0.001143305 0.000962492 10 6 0.022534566 -0.003215934 0.069598390 11 1 0.000278531 0.000421804 0.001469754 12 6 0.029977502 0.003030008 0.067859549 13 1 0.000389833 -0.001874718 0.001667882 14 6 -0.011298487 -0.014719861 0.042203585 15 1 -0.005624321 -0.000928558 0.020288767 16 1 -0.000158272 -0.000689955 -0.000550026 ------------------------------------------------------------------- Cartesian Forces: Max 0.084138115 RMS 0.026039600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094120018 RMS 0.018260116 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04126 -0.00491 0.00890 0.01145 0.01326 Eigenvalues --- 0.01564 0.01640 0.01865 0.02054 0.02477 Eigenvalues --- 0.02790 0.02970 0.03538 0.04494 0.05050 Eigenvalues --- 0.05723 0.07044 0.07879 0.08135 0.08864 Eigenvalues --- 0.09601 0.09762 0.09942 0.11849 0.12177 Eigenvalues --- 0.12901 0.13756 0.19303 0.27922 0.30618 Eigenvalues --- 0.32876 0.33272 0.34072 0.34714 0.35750 Eigenvalues --- 0.36678 0.36796 0.39174 0.44368 0.68242 Eigenvalues --- 0.70978 0.79664 Eigenvectors required to have negative eigenvalues: D25 D8 A13 A4 A5 1 0.32921 -0.27230 0.23709 -0.23348 -0.22394 D5 D3 D24 D38 R4 1 0.20539 0.20263 0.19981 -0.19850 -0.18521 RFO step: Lambda0=2.418482063D-02 Lambda=-9.94665585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04864660 RMS(Int)= 0.00241015 Iteration 2 RMS(Cart)= 0.00219353 RMS(Int)= 0.00106475 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00106473 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10204 0.00483 0.00000 -0.00770 -0.00770 2.09434 R2 2.02681 0.00414 0.00000 0.00905 0.00855 2.03536 R3 2.52010 0.01662 0.00000 0.03266 0.03190 2.55200 R4 3.85004 0.07865 0.00000 -0.02798 -0.02660 3.82345 R5 3.57982 0.02620 0.00000 0.02467 0.02301 3.60282 R6 2.07287 0.00829 0.00000 -0.00443 -0.00510 2.06777 R7 2.11554 0.00987 0.00000 -0.01187 -0.01299 2.10255 R8 3.67979 0.04021 0.00000 0.04475 0.04585 3.72565 R9 3.32411 0.02611 0.00000 0.06818 0.06729 3.39140 R10 3.69517 0.09412 0.00000 0.17745 0.17736 3.87253 R11 2.07575 -0.00631 0.00000 -0.00258 -0.00207 2.07368 R12 2.07741 0.00111 0.00000 0.00350 0.00350 2.08092 R13 2.55554 0.03055 0.00000 0.02994 0.03041 2.58595 R14 2.08529 0.00055 0.00000 -0.00678 -0.00678 2.07851 R15 2.70303 0.01497 0.00000 -0.02957 -0.02881 2.67422 R16 2.09051 0.00127 0.00000 -0.00189 -0.00189 2.08863 R17 2.54628 0.02287 0.00000 0.02016 0.02086 2.56714 R18 2.07786 -0.00012 0.00000 -0.00144 -0.00118 2.07667 R19 2.07521 0.00067 0.00000 0.00181 0.00181 2.07702 A1 1.90569 -0.00199 0.00000 0.05416 0.05344 1.95913 A2 2.03754 -0.00180 0.00000 0.02116 0.02054 2.05808 A3 2.31991 0.00688 0.00000 -0.07523 -0.07387 2.24603 A4 1.25260 0.02318 0.00000 -0.02183 -0.02083 1.23177 A5 1.52563 0.01552 0.00000 0.00524 0.00713 1.53277 A6 2.17115 0.00443 0.00000 -0.01788 -0.01731 2.15384 A7 2.11771 -0.00512 0.00000 -0.00868 -0.01034 2.10737 A8 1.98384 -0.00244 0.00000 0.03599 0.03501 2.01885 A9 1.43854 0.02045 0.00000 -0.04011 -0.04048 1.39806 A10 1.76120 0.01203 0.00000 -0.03655 -0.03644 1.72476 A11 1.48673 0.01693 0.00000 -0.00244 -0.00127 1.48546 A12 1.62097 0.00371 0.00000 -0.03069 -0.03242 1.58855 A13 1.91655 0.01178 0.00000 0.11086 0.11330 2.02986 A14 1.99893 -0.00292 0.00000 -0.01173 -0.01358 1.98535 A15 2.18237 0.00295 0.00000 0.02208 0.01772 2.20009 A16 2.10181 0.00000 0.00000 -0.01178 -0.01292 2.08889 A17 2.08653 0.00267 0.00000 0.00920 0.00830 2.09483 A18 2.17831 -0.00640 0.00000 -0.05205 -0.05267 2.12565 A19 2.01792 0.00338 0.00000 0.04078 0.03980 2.05771 A20 1.77295 0.00109 0.00000 -0.00443 -0.00396 1.76899 A21 1.51087 0.01350 0.00000 0.03088 0.03007 1.54093 A22 1.41404 -0.01172 0.00000 -0.06091 -0.06159 1.35245 A23 1.98749 -0.00282 0.00000 0.02270 0.02259 2.01008 A24 2.21693 0.00293 0.00000 -0.02104 -0.02185 2.19508 A25 2.07858 -0.00008 0.00000 -0.00248 -0.00245 2.07613 A26 1.83872 0.01243 0.00000 0.07148 0.07251 1.91123 A27 1.74573 -0.01030 0.00000 -0.04032 -0.04061 1.70511 A28 2.16231 -0.00211 0.00000 0.01914 0.01819 2.18050 A29 2.11148 0.00007 0.00000 -0.01299 -0.01292 2.09856 A30 2.00939 0.00204 0.00000 -0.00632 -0.00679 2.00260 D1 -1.45108 -0.01283 0.00000 -0.04891 -0.05001 -1.50108 D2 -1.95210 -0.00153 0.00000 -0.03622 -0.03552 -1.98762 D3 1.91798 -0.02958 0.00000 -0.05651 -0.05676 1.86122 D4 1.41696 -0.01828 0.00000 -0.04381 -0.04227 1.37469 D5 -3.11204 -0.00178 0.00000 0.08119 0.08067 -3.03137 D6 0.19460 0.02302 0.00000 0.00417 0.00420 0.19880 D7 -0.21126 0.01603 0.00000 0.09126 0.09011 -0.12115 D8 3.09538 0.04084 0.00000 0.01424 0.01364 3.10902 D9 2.24699 -0.00070 0.00000 -0.04941 -0.05126 2.19573 D10 0.08539 -0.00599 0.00000 -0.05554 -0.05639 0.02900 D11 -1.83960 0.00981 0.00000 -0.03283 -0.03369 -1.87328 D12 -1.33842 0.00761 0.00000 -0.04672 -0.04749 -1.38591 D13 1.14818 -0.01360 0.00000 0.03560 0.03568 1.18385 D14 1.64936 -0.01579 0.00000 0.02171 0.02187 1.67123 D15 1.36015 0.00628 0.00000 0.03152 0.03271 1.39286 D16 -1.63289 0.02795 0.00000 -0.03349 -0.03382 -1.66671 D17 0.03381 0.00239 0.00000 0.01523 0.01504 0.04885 D18 -2.16874 0.00193 0.00000 0.01869 0.01945 -2.14929 D19 -1.08777 -0.00883 0.00000 -0.01058 -0.01075 -1.09852 D20 -3.07182 -0.00863 0.00000 -0.03975 -0.03974 -3.11156 D21 1.11391 -0.00751 0.00000 -0.04030 -0.03983 1.07407 D22 1.82552 0.00704 0.00000 -0.01484 -0.01580 1.80971 D23 -1.28308 0.02012 0.00000 0.06336 0.06077 -1.22231 D24 3.13286 -0.00873 0.00000 0.08833 0.09012 -3.06021 D25 0.02426 0.00435 0.00000 0.16654 0.16670 0.19095 D26 -0.02218 -0.00611 0.00000 -0.04823 -0.04837 -0.07055 D27 -3.13078 0.00697 0.00000 0.02998 0.02821 -3.10258 D28 1.51860 -0.02567 0.00000 -0.11345 -0.11238 1.40622 D29 3.11325 -0.01075 0.00000 -0.07613 -0.07548 3.03777 D30 -0.00714 -0.01216 0.00000 -0.02955 -0.02946 -0.03660 D31 -1.59116 -0.01305 0.00000 -0.03755 -0.03688 -1.62804 D32 0.00349 0.00187 0.00000 -0.00022 0.00002 0.00351 D33 -3.11691 0.00046 0.00000 0.04635 0.04605 -3.07086 D34 -0.53489 0.01183 0.00000 0.01228 0.01135 -0.52353 D35 -1.72474 0.00848 0.00000 -0.05040 -0.05212 -1.77685 D36 1.42065 0.00807 0.00000 0.00769 0.00662 1.42727 D37 1.17173 0.00436 0.00000 -0.03713 -0.03562 1.13610 D38 -0.01812 0.00100 0.00000 -0.09981 -0.09910 -0.11721 D39 3.12726 0.00059 0.00000 -0.04172 -0.04036 3.08691 D40 -1.94768 0.00291 0.00000 0.01136 0.01173 -1.93595 D41 -3.13753 -0.00045 0.00000 -0.05132 -0.05175 3.09391 D42 0.00786 -0.00086 0.00000 0.00677 0.00699 0.01485 Item Value Threshold Converged? Maximum Force 0.094120 0.000450 NO RMS Force 0.018260 0.000300 NO Maximum Displacement 0.153295 0.001800 NO RMS Displacement 0.048977 0.001200 NO Predicted change in Energy=-2.825905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185518 0.748814 -2.032106 2 1 0 0.764742 1.300004 -2.178638 3 1 0 -1.045554 1.393757 -2.098870 4 6 0 -0.140360 -0.600887 -2.033798 5 1 0 -1.032387 -1.233559 -1.997437 6 1 0 0.833289 -1.137449 -1.988693 7 6 0 -0.329126 1.421254 -0.206876 8 1 0 -1.359260 1.045681 -0.250817 9 1 0 -0.256201 2.519777 -0.229548 10 6 0 0.791858 0.672368 0.027963 11 1 0 1.771056 1.163457 0.126882 12 6 0 0.758334 -0.742354 0.020717 13 1 0 1.741952 -1.236365 0.120884 14 6 0 -0.346511 -1.509475 -0.169769 15 1 0 -1.374225 -1.126503 -0.238899 16 1 0 -0.260078 -2.604489 -0.208744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108276 0.000000 3 H 1.077066 1.814477 0.000000 4 C 1.350458 2.110350 2.191396 0.000000 5 H 2.155966 3.111502 2.629306 1.094215 0.000000 6 H 2.144258 2.445804 3.154234 1.112621 1.868170 7 C 1.950452 2.258118 2.023281 2.731727 3.278523 8 H 2.153785 2.879680 1.906533 2.715866 2.890062 9 H 2.527948 2.515775 2.320639 3.606562 4.220832 10 C 2.281445 2.294287 2.901707 2.596358 3.326060 11 H 2.943015 2.519273 3.597263 3.381562 4.256489 12 C 2.707124 3.001405 3.508508 2.246930 2.742427 13 H 3.505916 3.560325 4.428887 2.930800 3.490594 14 C 2.931568 3.628170 3.555116 2.083899 1.971529 15 H 2.854020 3.771698 3.149480 2.240616 1.794651 16 H 3.817702 4.491748 4.491716 2.712853 2.382295 6 7 8 9 10 6 H 0.000000 7 C 3.327618 0.000000 8 H 3.548738 1.097343 0.000000 9 H 4.202009 1.101175 1.841236 0.000000 10 C 2.709992 1.368424 2.200997 2.139546 0.000000 11 H 3.263316 2.142106 3.155218 2.465039 1.099900 12 C 2.049255 2.432194 2.784781 3.425407 1.415138 13 H 2.299080 3.385222 3.868257 4.268960 2.134145 14 C 2.199731 2.931015 2.749736 4.030708 2.468891 15 H 2.816916 2.753965 2.172268 3.813846 2.828263 16 H 2.552621 4.026335 3.812310 5.124309 3.449694 11 12 13 14 15 11 H 0.000000 12 C 2.160785 0.000000 13 H 2.400006 1.105253 0.000000 14 C 3.422961 1.358471 2.126205 0.000000 15 H 3.907749 2.182380 3.138802 1.098928 0.000000 16 H 4.293665 2.134798 2.447149 1.099111 1.851128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941982 1.127849 -0.251830 2 1 0 1.468842 0.800141 -1.170145 3 1 0 1.624953 1.426262 0.525711 4 6 0 -0.392428 1.322558 -0.323780 5 1 0 -0.985412 1.739856 0.495695 6 1 0 -0.969831 0.982074 -1.211812 7 6 0 1.334157 -0.573944 0.616710 8 1 0 1.013045 -0.069698 1.536918 9 1 0 2.419310 -0.753833 0.565050 10 6 0 0.512052 -1.111129 -0.336265 11 1 0 0.940993 -1.663166 -1.185410 12 6 0 -0.882428 -0.870236 -0.339601 13 1 0 -1.426611 -1.271172 -1.214072 14 6 0 -1.564749 -0.142626 0.582606 15 1 0 -1.133093 0.264920 1.507388 16 1 0 -2.643713 0.029786 0.463638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0065625 4.0270755 2.8556357 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 146.1788590663 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.016453 0.002546 0.026232 Ang= 3.56 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(RAM1) = 0.186220698337 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0087 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=3.63D-01 Max=3.98D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.98D-02 Max=2.54D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.08D-03 Max=6.40D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.00D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-04 Max=4.12D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.97D-05 Max=1.01D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.68D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.70D-06 Max=7.02D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.06D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.40D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=1.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 57.09 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. Calling FoFJK, ICntrl= 100127 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 0.014101884 0.016345458 -0.048951099 2 1 0.000979659 0.000381587 -0.013932441 3 1 -0.020680541 0.002109743 -0.025256370 4 6 -0.007673609 -0.017161294 -0.050657889 5 1 -0.007010982 -0.001624018 -0.030136766 6 1 -0.002396042 0.002529020 -0.031015934 7 6 0.005015776 0.010860446 0.022592895 8 1 -0.005325503 -0.002612630 0.020633294 9 1 0.000002673 0.000816669 0.000781703 10 6 0.007443818 -0.003999450 0.047851898 11 1 0.000277844 0.000189891 0.001752687 12 6 0.025546352 0.003293202 0.056223257 13 1 -0.000024635 -0.001712244 0.001375432 14 6 -0.005638343 -0.008912026 0.029563736 15 1 -0.004354024 -0.000127725 0.019939659 16 1 -0.000264327 -0.000376628 -0.000764062 ------------------------------------------------------------------- Cartesian Forces: Max 0.056223257 RMS 0.019199235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071831069 RMS 0.013294246 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09573 0.00377 0.00954 0.01100 0.01232 Eigenvalues --- 0.01506 0.01539 0.01882 0.02143 0.02660 Eigenvalues --- 0.02768 0.02956 0.03653 0.04490 0.04872 Eigenvalues --- 0.05554 0.06392 0.07682 0.07938 0.08974 Eigenvalues --- 0.09451 0.09688 0.09942 0.11335 0.11670 Eigenvalues --- 0.12125 0.13804 0.17363 0.28337 0.30756 Eigenvalues --- 0.32892 0.33287 0.34516 0.35195 0.36087 Eigenvalues --- 0.36510 0.36632 0.39160 0.44534 0.64987 Eigenvalues --- 0.67994 0.76810 Eigenvectors required to have negative eigenvalues: D25 A4 R4 D8 A13 1 0.29457 -0.26974 -0.25788 -0.24597 0.23372 A5 D24 D38 D5 D16 1 -0.21260 0.21237 -0.19265 0.19075 -0.17713 RFO step: Lambda0=1.489640282D-02 Lambda=-6.69199795D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.03972026 RMS(Int)= 0.00113648 Iteration 2 RMS(Cart)= 0.00114706 RMS(Int)= 0.00052670 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00052670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09434 0.00287 0.00000 -0.00113 -0.00113 2.09321 R2 2.03536 0.00494 0.00000 0.00735 0.00691 2.04227 R3 2.55200 0.01440 0.00000 0.03424 0.03363 2.58563 R4 3.82345 0.05618 0.00000 0.06274 0.06316 3.88661 R5 3.60282 0.02200 0.00000 0.09471 0.09433 3.69715 R6 2.06777 0.00597 0.00000 -0.00238 -0.00272 2.06505 R7 2.10255 0.00566 0.00000 -0.00812 -0.00898 2.09357 R8 3.72565 0.03173 0.00000 0.08580 0.08664 3.81229 R9 3.39140 0.02243 0.00000 0.09476 0.09431 3.48571 R10 3.87253 0.07183 0.00000 0.18203 0.18196 4.05449 R11 2.07368 -0.00351 0.00000 0.00234 0.00232 2.07600 R12 2.08092 0.00080 0.00000 0.00163 0.00163 2.08254 R13 2.58595 0.02013 0.00000 0.02563 0.02605 2.61199 R14 2.07851 0.00049 0.00000 -0.00223 -0.00223 2.07628 R15 2.67422 0.00961 0.00000 -0.02461 -0.02401 2.65021 R16 2.08863 0.00087 0.00000 -0.00129 -0.00129 2.08734 R17 2.56714 0.01575 0.00000 0.01953 0.01991 2.58705 R18 2.07667 0.00012 0.00000 -0.00074 -0.00084 2.07583 R19 2.07702 0.00038 0.00000 0.00040 0.00040 2.07742 A1 1.95913 -0.00051 0.00000 0.01865 0.01742 1.97655 A2 2.05808 -0.00074 0.00000 -0.00220 -0.00318 2.05490 A3 2.24603 0.00323 0.00000 -0.02874 -0.02854 2.21749 A4 1.23177 0.01607 0.00000 -0.04329 -0.04399 1.18778 A5 1.53277 0.01057 0.00000 -0.03630 -0.03611 1.49666 A6 2.15384 0.00374 0.00000 -0.01421 -0.01361 2.14024 A7 2.10737 -0.00409 0.00000 -0.01066 -0.01147 2.09590 A8 2.01885 -0.00080 0.00000 0.02719 0.02697 2.04582 A9 1.39806 0.01344 0.00000 -0.02945 -0.02980 1.36825 A10 1.72476 0.00756 0.00000 -0.03652 -0.03637 1.68838 A11 1.48546 0.01104 0.00000 0.00698 0.00706 1.49252 A12 1.58855 0.00197 0.00000 -0.01792 -0.01819 1.57036 A13 2.02986 0.00908 0.00000 0.08025 0.08092 2.11078 A14 1.98535 -0.00169 0.00000 -0.00522 -0.00692 1.97842 A15 2.20009 0.00130 0.00000 0.00090 -0.00108 2.19901 A16 2.08889 0.00035 0.00000 -0.00852 -0.00960 2.07929 A17 2.09483 0.00088 0.00000 -0.00022 -0.00058 2.09425 A18 2.12565 -0.00300 0.00000 -0.02477 -0.02487 2.10078 A19 2.05771 0.00129 0.00000 0.02072 0.02025 2.07796 A20 1.76899 0.00103 0.00000 -0.01241 -0.01252 1.75647 A21 1.54093 0.00929 0.00000 0.03336 0.03287 1.57380 A22 1.35245 -0.00863 0.00000 -0.04519 -0.04557 1.30688 A23 2.01008 -0.00096 0.00000 0.01929 0.01930 2.02938 A24 2.19508 0.00099 0.00000 -0.02033 -0.02097 2.17411 A25 2.07613 0.00002 0.00000 -0.00070 -0.00048 2.07566 A26 1.91123 0.00961 0.00000 0.05694 0.05731 1.96854 A27 1.70511 -0.00778 0.00000 -0.03051 -0.03027 1.67484 A28 2.18050 -0.00135 0.00000 0.01037 0.00989 2.19039 A29 2.09856 0.00003 0.00000 -0.00922 -0.00927 2.08929 A30 2.00260 0.00129 0.00000 -0.00352 -0.00394 1.99867 D1 -1.50108 -0.00892 0.00000 -0.05387 -0.05443 -1.55551 D2 -1.98762 -0.00139 0.00000 -0.04030 -0.04049 -2.02811 D3 1.86122 -0.01959 0.00000 0.01247 0.01201 1.87323 D4 1.37469 -0.01205 0.00000 0.02604 0.02595 1.40063 D5 -3.03137 -0.00038 0.00000 0.06468 0.06393 -2.96744 D6 0.19880 0.01585 0.00000 0.03037 0.03014 0.22894 D7 -0.12115 0.01086 0.00000 -0.00291 -0.00311 -0.12426 D8 3.10902 0.02709 0.00000 -0.03722 -0.03691 3.07211 D9 2.19573 -0.00141 0.00000 -0.01687 -0.01778 2.17795 D10 0.02900 -0.00626 0.00000 -0.02459 -0.02514 0.00385 D11 -1.87328 0.00667 0.00000 0.00025 0.00023 -1.87305 D12 -1.38591 0.00450 0.00000 -0.01323 -0.01299 -1.39890 D13 1.18385 -0.00897 0.00000 0.03131 0.03139 1.21524 D14 1.67123 -0.01114 0.00000 0.01782 0.01817 1.68939 D15 1.39286 0.00486 0.00000 0.00792 0.00775 1.40061 D16 -1.66671 0.01964 0.00000 -0.02199 -0.02239 -1.68910 D17 0.04885 0.00169 0.00000 0.00206 0.00182 0.05067 D18 -2.14929 0.00175 0.00000 0.00481 0.00510 -2.14419 D19 -1.09852 -0.00513 0.00000 -0.01407 -0.01441 -1.11292 D20 -3.11156 -0.00615 0.00000 -0.03995 -0.04003 3.13159 D21 1.07407 -0.00503 0.00000 -0.03747 -0.03714 1.03694 D22 1.80971 0.00505 0.00000 -0.00762 -0.00752 1.80220 D23 -1.22231 0.01409 0.00000 0.03776 0.03729 -1.18502 D24 -3.06021 -0.00426 0.00000 0.07176 0.07218 -2.98803 D25 0.19095 0.00478 0.00000 0.11715 0.11699 0.30794 D26 -0.07055 -0.00473 0.00000 -0.03820 -0.03808 -0.10863 D27 -3.10258 0.00431 0.00000 0.00718 0.00673 -3.09584 D28 1.40622 -0.01810 0.00000 -0.08048 -0.07983 1.32639 D29 3.03777 -0.00734 0.00000 -0.04439 -0.04430 2.99347 D30 -0.03660 -0.00825 0.00000 -0.01364 -0.01369 -0.05029 D31 -1.62804 -0.00922 0.00000 -0.03483 -0.03422 -1.66226 D32 0.00351 0.00153 0.00000 0.00126 0.00132 0.00483 D33 -3.07086 0.00062 0.00000 0.03201 0.03193 -3.03893 D34 -0.52353 0.00821 0.00000 0.02156 0.02065 -0.50289 D35 -1.77685 0.00487 0.00000 -0.02909 -0.02999 -1.80685 D36 1.42727 0.00542 0.00000 0.01971 0.01902 1.44629 D37 1.13610 0.00326 0.00000 -0.02243 -0.02213 1.11397 D38 -0.11721 -0.00008 0.00000 -0.07307 -0.07277 -0.18999 D39 3.08691 0.00047 0.00000 -0.02428 -0.02376 3.06315 D40 -1.93595 0.00235 0.00000 0.00873 0.00857 -1.92738 D41 3.09391 -0.00099 0.00000 -0.04192 -0.04207 3.05184 D42 0.01485 -0.00044 0.00000 0.00688 0.00695 0.02180 Item Value Threshold Converged? Maximum Force 0.071831 0.000450 NO RMS Force 0.013294 0.000300 NO Maximum Displacement 0.131134 0.001800 NO RMS Displacement 0.039672 0.001200 NO Predicted change in Energy=-2.370077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205110 0.763528 -2.050668 2 1 0 0.737001 1.313223 -2.243587 3 1 0 -1.085676 1.384887 -2.131131 4 6 0 -0.157485 -0.603880 -2.057978 5 1 0 -1.056424 -1.224850 -2.036480 6 1 0 0.819503 -1.125701 -2.034105 7 6 0 -0.311438 1.391986 -0.225734 8 1 0 -1.343126 1.014525 -0.227387 9 1 0 -0.248575 2.491813 -0.255898 10 6 0 0.820310 0.661502 0.084166 11 1 0 1.788243 1.169273 0.195807 12 6 0 0.783458 -0.740424 0.076256 13 1 0 1.753791 -1.255723 0.190277 14 6 0 -0.337661 -1.486580 -0.169751 15 1 0 -1.363760 -1.097940 -0.222141 16 1 0 -0.261040 -2.581607 -0.229394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107680 0.000000 3 H 1.080721 1.827549 0.000000 4 C 1.368256 2.123638 2.195924 0.000000 5 H 2.163003 3.114656 2.611616 1.092775 0.000000 6 H 2.149253 2.449293 3.153121 1.107868 1.878546 7 C 1.933041 2.275337 2.056704 2.713724 3.268278 8 H 2.163893 2.912252 1.956448 2.715887 2.893064 9 H 2.491998 2.512238 2.332921 3.583169 4.199604 10 C 2.370530 2.418701 3.010583 2.673210 3.402586 11 H 3.030633 2.660165 3.704126 3.465469 4.336712 12 C 2.786205 3.098595 3.589312 2.336444 2.843147 13 H 3.596735 3.681989 4.519329 3.022007 3.585625 14 C 2.935711 3.646175 3.556945 2.092133 2.017374 15 H 2.855003 3.783272 3.144201 2.251553 1.844557 16 H 3.809211 4.496972 4.475455 2.695523 2.395618 6 7 8 9 10 6 H 0.000000 7 C 3.299694 0.000000 8 H 3.538610 1.098572 0.000000 9 H 4.170038 1.102035 1.838813 0.000000 10 C 2.771492 1.382207 2.214079 2.146671 0.000000 11 H 3.343333 2.153128 3.163624 2.470178 1.098723 12 C 2.145545 2.416023 2.773879 3.409218 1.402432 13 H 2.416129 3.383578 3.862560 4.272303 2.135041 14 C 2.223753 2.879230 2.696259 3.980323 2.453493 15 H 2.837362 2.703170 2.112572 3.759136 2.821280 16 H 2.558167 3.973914 3.755407 5.073504 3.432985 11 12 13 14 15 11 H 0.000000 12 C 2.161210 0.000000 13 H 2.425248 1.104573 0.000000 14 C 3.421500 1.369006 2.134734 0.000000 15 H 3.905133 2.197136 3.148668 1.098483 0.000000 16 H 4.295283 2.138774 2.448190 1.099323 1.848597 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 1.041051 1.082131 -0.254953 2 1 0 1.553954 0.747852 -1.178069 3 1 0 1.723630 1.370160 0.531866 4 6 0 -0.292410 1.377120 -0.338547 5 1 0 -0.840604 1.861875 0.473028 6 1 0 -0.872375 1.077791 -1.233763 7 6 0 1.265746 -0.633525 0.606837 8 1 0 0.968772 -0.129311 1.536587 9 1 0 2.339170 -0.879816 0.567059 10 6 0 0.410153 -1.202034 -0.317964 11 1 0 0.814604 -1.807234 -1.140973 12 6 0 -0.951041 -0.864533 -0.325716 13 1 0 -1.543696 -1.242526 -1.177750 14 6 0 -1.548174 -0.024566 0.575430 15 1 0 -1.088407 0.349902 1.500122 16 1 0 -2.607006 0.243746 0.451361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8107020 4.0837202 2.8018102 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 145.5639748543 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 0.007743 0.000562 0.035288 Ang= 4.14 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(RAM1) = 0.162312264645 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0075 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=3.62D-01 Max=3.78D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.00D-02 Max=2.71D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.03D-03 Max=7.41D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.22D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.57D-04 Max=4.72D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.02D-04 Max=1.03D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.93D-05 Max=1.04D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.88D-06 Max=1.76D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.40D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.30D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=1.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 58.75 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. Calling FoFJK, ICntrl= 100127 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 0.013914095 0.012528237 -0.022765164 2 1 -0.000273711 -0.000366450 -0.010136902 3 1 -0.017847427 0.000711898 -0.024124699 4 6 -0.005608416 -0.010936424 -0.026621896 5 1 -0.006282289 -0.002059831 -0.028374054 6 1 -0.002347512 0.001244004 -0.026654017 7 6 0.009269102 0.006346605 0.008987714 8 1 -0.003445992 -0.002518049 0.019367253 9 1 0.000270140 0.000487036 0.000460704 10 6 -0.001350756 -0.002233828 0.030224175 11 1 0.000056167 0.000230890 0.002067492 12 6 0.017663332 0.001546487 0.041988679 13 1 -0.000482852 -0.001537448 0.001418779 14 6 -0.000250632 -0.003647684 0.016243263 15 1 -0.002995521 0.000369706 0.018795061 16 1 -0.000287728 -0.000165150 -0.000876391 ------------------------------------------------------------------- Cartesian Forces: Max 0.041988679 RMS 0.013343882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049105862 RMS 0.008655393 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.13240 0.00454 0.00951 0.01012 0.01205 Eigenvalues --- 0.01490 0.01508 0.01851 0.02140 0.02533 Eigenvalues --- 0.02747 0.03002 0.03708 0.04217 0.04780 Eigenvalues --- 0.05212 0.06091 0.07401 0.07932 0.08839 Eigenvalues --- 0.09343 0.09547 0.09900 0.10205 0.11524 Eigenvalues --- 0.11941 0.13740 0.16160 0.28759 0.30900 Eigenvalues --- 0.32840 0.33229 0.34596 0.35324 0.36145 Eigenvalues --- 0.36410 0.36572 0.38992 0.45016 0.61732 Eigenvalues --- 0.65297 0.74902 Eigenvectors required to have negative eigenvalues: R4 A4 D25 D8 A5 1 0.29734 0.28004 -0.26089 0.24749 0.21008 A13 D24 R3 D16 D38 1 -0.20957 -0.20802 -0.19564 0.19347 0.17846 RFO step: Lambda0=5.496433421D-03 Lambda=-4.31659956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.03431144 RMS(Int)= 0.00079014 Iteration 2 RMS(Cart)= 0.00080566 RMS(Int)= 0.00036633 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00036633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09321 0.00135 0.00000 -0.00313 -0.00313 2.09008 R2 2.04227 0.00439 0.00000 0.01111 0.01092 2.05319 R3 2.58563 0.00867 0.00000 0.02154 0.02118 2.60681 R4 3.88661 0.03549 0.00000 0.07716 0.07701 3.96362 R5 3.69715 0.01736 0.00000 0.10832 0.10862 3.80577 R6 2.06505 0.00370 0.00000 -0.00060 -0.00074 2.06430 R7 2.09357 0.00249 0.00000 -0.00826 -0.00867 2.08490 R8 3.81229 0.02276 0.00000 0.10103 0.10151 3.91379 R9 3.48571 0.01779 0.00000 0.11441 0.11434 3.60005 R10 4.05449 0.04911 0.00000 0.18256 0.18236 4.23685 R11 2.07600 -0.00175 0.00000 0.00300 0.00286 2.07886 R12 2.08254 0.00049 0.00000 0.00022 0.00022 2.08276 R13 2.61199 0.01047 0.00000 0.01273 0.01292 2.62492 R14 2.07628 0.00037 0.00000 -0.00005 -0.00005 2.07623 R15 2.65021 0.00633 0.00000 -0.01080 -0.01044 2.63977 R16 2.08734 0.00044 0.00000 -0.00128 -0.00128 2.08606 R17 2.58705 0.00860 0.00000 0.01064 0.01083 2.59788 R18 2.07583 0.00010 0.00000 -0.00052 -0.00075 2.07508 R19 2.07742 0.00019 0.00000 -0.00026 -0.00026 2.07715 A1 1.97655 0.00045 0.00000 0.01573 0.01476 1.99131 A2 2.05490 0.00021 0.00000 0.00456 0.00380 2.05870 A3 2.21749 0.00043 0.00000 -0.03426 -0.03405 2.18344 A4 1.18778 0.00878 0.00000 -0.03214 -0.03265 1.15513 A5 1.49666 0.00568 0.00000 -0.02640 -0.02643 1.47024 A6 2.14024 0.00261 0.00000 -0.00842 -0.00815 2.13209 A7 2.09590 -0.00311 0.00000 -0.00787 -0.00841 2.08749 A8 2.04582 0.00014 0.00000 0.01814 0.01772 2.06354 A9 1.36825 0.00705 0.00000 -0.02742 -0.02761 1.34064 A10 1.68838 0.00336 0.00000 -0.03575 -0.03543 1.65295 A11 1.49252 0.00579 0.00000 -0.00410 -0.00410 1.48841 A12 1.57036 0.00089 0.00000 -0.00682 -0.00692 1.56343 A13 2.11078 0.00660 0.00000 0.05334 0.05364 2.16442 A14 1.97842 -0.00074 0.00000 0.00044 -0.00089 1.97753 A15 2.19901 -0.00027 0.00000 -0.01627 -0.01712 2.18189 A16 2.07929 0.00043 0.00000 -0.00206 -0.00299 2.07630 A17 2.09425 0.00017 0.00000 -0.00152 -0.00159 2.09266 A18 2.10078 -0.00134 0.00000 -0.00868 -0.00890 2.09188 A19 2.07796 0.00037 0.00000 0.00625 0.00615 2.08411 A20 1.75647 0.00026 0.00000 -0.01143 -0.01168 1.74479 A21 1.57380 0.00596 0.00000 0.02911 0.02889 1.60269 A22 1.30688 -0.00589 0.00000 -0.03707 -0.03729 1.26959 A23 2.02938 0.00028 0.00000 0.01463 0.01465 2.04403 A24 2.17411 -0.00028 0.00000 -0.01683 -0.01735 2.15676 A25 2.07566 0.00000 0.00000 0.00029 0.00056 2.07622 A26 1.96854 0.00686 0.00000 0.04271 0.04302 2.01156 A27 1.67484 -0.00521 0.00000 -0.02325 -0.02308 1.65177 A28 2.19039 -0.00100 0.00000 -0.00016 -0.00047 2.18992 A29 2.08929 0.00006 0.00000 -0.00278 -0.00288 2.08642 A30 1.99867 0.00079 0.00000 -0.00097 -0.00135 1.99731 D1 -1.55551 -0.00640 0.00000 -0.04246 -0.04283 -1.59834 D2 -2.02811 -0.00163 0.00000 -0.02656 -0.02668 -2.05479 D3 1.87323 -0.01094 0.00000 0.01284 0.01231 1.88554 D4 1.40063 -0.00618 0.00000 0.02874 0.02846 1.42910 D5 -2.96744 0.00146 0.00000 0.05816 0.05757 -2.90987 D6 0.22894 0.00967 0.00000 0.01644 0.01632 0.24526 D7 -0.12426 0.00622 0.00000 0.00190 0.00174 -0.12252 D8 3.07211 0.01443 0.00000 -0.03982 -0.03951 3.03261 D9 2.17795 -0.00168 0.00000 -0.02221 -0.02274 2.15521 D10 0.00385 -0.00557 0.00000 -0.03671 -0.03724 -0.03339 D11 -1.87305 0.00382 0.00000 -0.00276 -0.00272 -1.87577 D12 -1.39890 0.00200 0.00000 -0.01708 -0.01670 -1.41560 D13 1.21524 -0.00426 0.00000 0.03709 0.03723 1.25247 D14 1.68939 -0.00608 0.00000 0.02277 0.02324 1.71264 D15 1.40061 0.00345 0.00000 0.01081 0.01041 1.41102 D16 -1.68910 0.01113 0.00000 -0.02793 -0.02847 -1.71757 D17 0.05067 0.00108 0.00000 0.00554 0.00551 0.05618 D18 -2.14419 0.00115 0.00000 0.00415 0.00438 -2.13981 D19 -1.11292 -0.00253 0.00000 -0.00437 -0.00472 -1.11765 D20 3.13159 -0.00411 0.00000 -0.02438 -0.02455 3.10704 D21 1.03694 -0.00315 0.00000 -0.02131 -0.02124 1.01570 D22 1.80220 0.00353 0.00000 0.00799 0.00839 1.81059 D23 -1.18502 0.00949 0.00000 0.03716 0.03744 -1.14758 D24 -2.98803 -0.00042 0.00000 0.06337 0.06307 -2.92495 D25 0.30794 0.00555 0.00000 0.09254 0.09212 0.40007 D26 -0.10863 -0.00339 0.00000 -0.02349 -0.02344 -0.13206 D27 -3.09584 0.00257 0.00000 0.00568 0.00561 -3.09023 D28 1.32639 -0.01192 0.00000 -0.06006 -0.05978 1.26660 D29 2.99347 -0.00492 0.00000 -0.02929 -0.02936 2.96411 D30 -0.05029 -0.00492 0.00000 -0.00645 -0.00653 -0.05681 D31 -1.66226 -0.00599 0.00000 -0.03049 -0.03021 -1.69247 D32 0.00483 0.00101 0.00000 0.00028 0.00021 0.00505 D33 -3.03893 0.00101 0.00000 0.02312 0.02305 -3.01588 D34 -0.50289 0.00498 0.00000 0.01444 0.01372 -0.48917 D35 -1.80685 0.00177 0.00000 -0.03010 -0.03046 -1.83731 D36 1.44629 0.00341 0.00000 0.01484 0.01450 1.46079 D37 1.11397 0.00138 0.00000 -0.02080 -0.02097 1.09301 D38 -0.18999 -0.00182 0.00000 -0.06534 -0.06514 -0.25513 D39 3.06315 -0.00018 0.00000 -0.02040 -0.02018 3.04297 D40 -1.92738 0.00137 0.00000 0.00190 0.00156 -1.92582 D41 3.05184 -0.00183 0.00000 -0.04264 -0.04262 3.00923 D42 0.02180 -0.00020 0.00000 0.00230 0.00235 0.02414 Item Value Threshold Converged? Maximum Force 0.049106 0.000450 NO RMS Force 0.008655 0.000300 NO Maximum Displacement 0.117061 0.001800 NO RMS Displacement 0.034262 0.001200 NO Predicted change in Energy=-1.749931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215944 0.772845 -2.070518 2 1 0 0.715379 1.323784 -2.299408 3 1 0 -1.118885 1.369834 -2.164250 4 6 0 -0.171598 -0.605841 -2.083835 5 1 0 -1.077156 -1.216782 -2.080159 6 1 0 0.804680 -1.119754 -2.085751 7 6 0 -0.295495 1.376653 -0.235181 8 1 0 -1.326951 0.996161 -0.196263 9 1 0 -0.237641 2.476650 -0.272586 10 6 0 0.834250 0.655687 0.129972 11 1 0 1.796447 1.171262 0.254433 12 6 0 0.800004 -0.740787 0.124029 13 1 0 1.761258 -1.268181 0.252223 14 6 0 -0.327006 -1.472381 -0.166691 15 1 0 -1.351451 -1.078438 -0.200029 16 1 0 -0.257882 -2.566680 -0.243735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106023 0.000000 3 H 1.086501 1.839813 0.000000 4 C 1.379464 2.134632 2.192513 0.000000 5 H 2.168039 3.117006 2.588319 1.092381 0.000000 6 H 2.150310 2.454486 3.147112 1.103281 1.884344 7 C 1.933746 2.299063 2.097457 2.713513 3.277323 8 H 2.190215 2.949859 2.013926 2.732065 2.916947 9 H 2.477091 2.518998 2.362207 3.575854 4.196849 10 C 2.441063 2.522374 3.096481 2.739365 3.470488 11 H 3.100621 2.777422 3.793233 3.535363 4.405754 12 C 2.852941 3.184755 3.656923 2.415965 2.934067 13 H 3.670183 3.784570 4.592787 3.103513 3.674132 14 C 2.945833 3.667914 3.563075 2.109617 2.071090 15 H 2.866244 3.801296 3.147426 2.272471 1.905064 16 H 3.806747 4.506522 4.463838 2.690409 2.421959 6 7 8 9 10 6 H 0.000000 7 C 3.296519 0.000000 8 H 3.548396 1.100087 0.000000 9 H 4.160302 1.102152 1.839638 0.000000 10 C 2.839452 1.389047 2.212045 2.151025 0.000000 11 H 3.421814 2.158269 3.160602 2.473722 1.098695 12 C 2.242045 2.410955 2.764691 3.403809 1.396907 13 H 2.530453 3.385697 3.855570 4.277240 2.139055 14 C 2.255626 2.850032 2.663544 3.951461 2.442376 15 H 2.864709 2.672780 2.074747 3.726189 2.809515 16 H 2.572092 3.943522 3.720080 5.043453 3.422872 11 12 13 14 15 11 H 0.000000 12 C 2.160055 0.000000 13 H 2.439698 1.103896 0.000000 14 C 3.416906 1.374736 2.139634 0.000000 15 H 3.895760 2.201768 3.151110 1.098085 0.000000 16 H 4.294257 2.142022 2.451327 1.099183 1.847341 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 1.148351 1.011737 -0.251566 2 1 0 1.644870 0.667743 -1.178077 3 1 0 1.834875 1.269196 0.550235 4 6 0 -0.163197 1.430430 -0.337924 5 1 0 -0.653491 1.977099 0.470817 6 1 0 -0.750169 1.200677 -1.243410 7 6 0 1.193614 -0.727377 0.592714 8 1 0 0.924886 -0.231895 1.537424 9 1 0 2.244652 -1.057187 0.556924 10 6 0 0.286830 -1.271549 -0.307880 11 1 0 0.643220 -1.922086 -1.118386 12 6 0 -1.035831 -0.822363 -0.320117 13 1 0 -1.672165 -1.154311 -1.158852 14 6 0 -1.532297 0.104114 0.565920 15 1 0 -1.044207 0.420513 1.497291 16 1 0 -2.557294 0.480296 0.439150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6645666 4.0984094 2.7420270 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 144.9458455963 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999070 0.001110 0.000420 0.043097 Ang= 4.94 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(RAM1) = 0.144649036949 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0067 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=3.60D-01 Max=3.59D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.93D-02 Max=2.69D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.91D-03 Max=7.83D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.23D-03 Max=2.16D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.48D-04 Max=4.29D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=9.31D-05 Max=9.01D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.86D-05 Max=9.72D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.84D-06 Max=7.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.13D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.19D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=1.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.61 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. Calling FoFJK, ICntrl= 100127 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 0.010206783 0.008430738 -0.008168063 2 1 -0.000699227 -0.000535564 -0.007119240 3 1 -0.013339160 -0.000551667 -0.021048885 4 6 -0.003964869 -0.005723857 -0.010616724 5 1 -0.005151087 -0.001880956 -0.025047666 6 1 -0.001787061 -0.000144515 -0.021912660 7 6 0.009406963 0.003697970 0.002389120 8 1 -0.001918328 -0.001629769 0.016227660 9 1 0.000445387 0.000280686 0.000090242 10 6 -0.003995409 -0.001431840 0.018213079 11 1 -0.000170621 0.000267677 0.002299615 12 6 0.011325855 0.000998727 0.029934566 13 1 -0.000612434 -0.001136984 0.001580861 14 6 0.002505403 -0.000997303 0.007755450 15 1 -0.002013237 0.000420426 0.016325446 16 1 -0.000238958 -0.000063768 -0.000902802 ------------------------------------------------------------------- Cartesian Forces: Max 0.029934566 RMS 0.009484936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032551075 RMS 0.005582577 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14496 0.00439 0.00774 0.01009 0.01182 Eigenvalues --- 0.01468 0.01499 0.01777 0.02101 0.02425 Eigenvalues --- 0.02651 0.03020 0.03659 0.03966 0.04621 Eigenvalues --- 0.04951 0.05958 0.06941 0.07949 0.08691 Eigenvalues --- 0.09086 0.09285 0.09575 0.09913 0.11398 Eigenvalues --- 0.11979 0.13801 0.15518 0.29274 0.31017 Eigenvalues --- 0.32832 0.33221 0.34633 0.35445 0.36112 Eigenvalues --- 0.36391 0.36554 0.38434 0.45140 0.59939 Eigenvalues --- 0.63807 0.74126 Eigenvectors required to have negative eigenvalues: R4 A4 D8 D25 A5 1 0.31933 0.28487 0.25044 -0.24179 0.21145 R3 D24 D16 A13 R10 1 -0.20408 -0.20351 0.20254 -0.19306 0.18303 RFO step: Lambda0=1.725841255D-03 Lambda=-2.85334479D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.03133196 RMS(Int)= 0.00056168 Iteration 2 RMS(Cart)= 0.00056705 RMS(Int)= 0.00026692 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09008 0.00062 0.00000 -0.00292 -0.00292 2.08716 R2 2.05319 0.00285 0.00000 0.00919 0.00910 2.06229 R3 2.60681 0.00447 0.00000 0.00878 0.00859 2.61540 R4 3.96362 0.02217 0.00000 0.09209 0.09189 4.05550 R5 3.80577 0.01304 0.00000 0.11276 0.11310 3.91887 R6 2.06430 0.00213 0.00000 0.00038 0.00033 2.06463 R7 2.08490 0.00131 0.00000 -0.00568 -0.00587 2.07903 R8 3.91379 0.01589 0.00000 0.10695 0.10719 4.02099 R9 3.60005 0.01355 0.00000 0.12518 0.12533 3.72538 R10 4.23685 0.03255 0.00000 0.17618 0.17596 4.41281 R11 2.07886 -0.00082 0.00000 0.00230 0.00215 2.08101 R12 2.08276 0.00030 0.00000 -0.00048 -0.00048 2.08229 R13 2.62492 0.00519 0.00000 0.00284 0.00294 2.62785 R14 2.07623 0.00024 0.00000 0.00092 0.00092 2.07715 R15 2.63977 0.00390 0.00000 -0.00240 -0.00220 2.63757 R16 2.08606 0.00019 0.00000 -0.00096 -0.00096 2.08510 R17 2.59788 0.00442 0.00000 0.00370 0.00380 2.60167 R18 2.07508 0.00012 0.00000 -0.00005 -0.00031 2.07478 R19 2.07715 0.00011 0.00000 -0.00041 -0.00041 2.07675 A1 1.99131 0.00047 0.00000 0.00821 0.00755 1.99887 A2 2.05870 0.00035 0.00000 0.00558 0.00507 2.06377 A3 2.18344 -0.00052 0.00000 -0.02801 -0.02790 2.15554 A4 1.15513 0.00424 0.00000 -0.02434 -0.02472 1.13041 A5 1.47024 0.00260 0.00000 -0.02208 -0.02220 1.44803 A6 2.13209 0.00165 0.00000 -0.00425 -0.00422 2.12787 A7 2.08749 -0.00196 0.00000 -0.00351 -0.00393 2.08355 A8 2.06354 0.00027 0.00000 0.00833 0.00764 2.07117 A9 1.34064 0.00315 0.00000 -0.02979 -0.02994 1.31071 A10 1.65295 0.00085 0.00000 -0.03881 -0.03840 1.61455 A11 1.48841 0.00268 0.00000 -0.01219 -0.01223 1.47618 A12 1.56343 0.00039 0.00000 -0.00208 -0.00206 1.56137 A13 2.16442 0.00469 0.00000 0.03301 0.03304 2.19746 A14 1.97753 -0.00027 0.00000 0.00255 0.00178 1.97931 A15 2.18189 -0.00097 0.00000 -0.02024 -0.02041 2.16147 A16 2.07630 0.00026 0.00000 0.00111 0.00059 2.07689 A17 2.09266 0.00001 0.00000 -0.00147 -0.00144 2.09122 A18 2.09188 -0.00062 0.00000 0.00049 0.00030 2.09217 A19 2.08411 -0.00001 0.00000 -0.00175 -0.00172 2.08239 A20 1.74479 -0.00014 0.00000 -0.00763 -0.00784 1.73695 A21 1.60269 0.00390 0.00000 0.02691 0.02681 1.62950 A22 1.26959 -0.00409 0.00000 -0.03415 -0.03428 1.23531 A23 2.04403 0.00054 0.00000 0.00893 0.00894 2.05297 A24 2.15676 -0.00061 0.00000 -0.01149 -0.01194 2.14482 A25 2.07622 0.00002 0.00000 0.00080 0.00110 2.07732 A26 2.01156 0.00488 0.00000 0.03594 0.03620 2.04776 A27 1.65177 -0.00342 0.00000 -0.02098 -0.02087 1.63090 A28 2.18992 -0.00087 0.00000 -0.00691 -0.00714 2.18279 A29 2.08642 0.00007 0.00000 0.00112 0.00103 2.08745 A30 1.99731 0.00054 0.00000 0.00060 0.00021 1.99753 D1 -1.59834 -0.00436 0.00000 -0.02882 -0.02892 -1.62727 D2 -2.05479 -0.00141 0.00000 -0.01265 -0.01280 -2.06759 D3 1.88554 -0.00545 0.00000 0.01657 0.01620 1.90175 D4 1.42910 -0.00250 0.00000 0.03274 0.03233 1.46142 D5 -2.90987 0.00233 0.00000 0.05358 0.05321 -2.85666 D6 0.24526 0.00557 0.00000 0.00234 0.00227 0.24753 D7 -0.12252 0.00347 0.00000 0.00672 0.00664 -0.11588 D8 3.03261 0.00670 0.00000 -0.04452 -0.04430 2.98830 D9 2.15521 -0.00154 0.00000 -0.02109 -0.02136 2.13385 D10 -0.03339 -0.00441 0.00000 -0.03635 -0.03670 -0.07009 D11 -1.87577 0.00183 0.00000 -0.00778 -0.00775 -1.88351 D12 -1.41560 0.00053 0.00000 -0.02106 -0.02066 -1.43627 D13 1.25247 -0.00138 0.00000 0.04269 0.04276 1.29523 D14 1.71264 -0.00268 0.00000 0.02942 0.02984 1.74248 D15 1.41102 0.00234 0.00000 0.01148 0.01113 1.42215 D16 -1.71757 0.00543 0.00000 -0.03766 -0.03806 -1.75563 D17 0.05618 0.00064 0.00000 0.00622 0.00631 0.06249 D18 -2.13981 0.00059 0.00000 0.00249 0.00276 -2.13705 D19 -1.11765 -0.00124 0.00000 0.00047 0.00017 -1.11747 D20 3.10704 -0.00261 0.00000 -0.01350 -0.01375 3.09330 D21 1.01570 -0.00189 0.00000 -0.01002 -0.01009 1.00561 D22 1.81059 0.00270 0.00000 0.02121 0.02156 1.83215 D23 -1.14758 0.00653 0.00000 0.03843 0.03882 -1.10876 D24 -2.92495 0.00132 0.00000 0.05318 0.05287 -2.87208 D25 0.40007 0.00516 0.00000 0.07040 0.07012 0.47019 D26 -0.13206 -0.00216 0.00000 -0.00505 -0.00502 -0.13708 D27 -3.09023 0.00168 0.00000 0.01217 0.01223 -3.07800 D28 1.26660 -0.00778 0.00000 -0.04630 -0.04620 1.22040 D29 2.96411 -0.00323 0.00000 -0.01731 -0.01738 2.94673 D30 -0.05681 -0.00277 0.00000 -0.00026 -0.00030 -0.05711 D31 -1.69247 -0.00396 0.00000 -0.02919 -0.02907 -1.72153 D32 0.00505 0.00059 0.00000 -0.00020 -0.00024 0.00480 D33 -3.01588 0.00105 0.00000 0.01684 0.01684 -2.99904 D34 -0.48917 0.00281 0.00000 0.00848 0.00793 -0.48124 D35 -1.83731 0.00004 0.00000 -0.03283 -0.03290 -1.87021 D36 1.46079 0.00209 0.00000 0.00937 0.00922 1.47001 D37 1.09301 0.00012 0.00000 -0.02003 -0.02033 1.07267 D38 -0.25513 -0.00265 0.00000 -0.06133 -0.06117 -0.31630 D39 3.04297 -0.00059 0.00000 -0.01913 -0.01905 3.02392 D40 -1.92582 0.00056 0.00000 -0.00319 -0.00352 -1.92934 D41 3.00923 -0.00221 0.00000 -0.04450 -0.04435 2.96487 D42 0.02414 -0.00015 0.00000 -0.00230 -0.00223 0.02191 Item Value Threshold Converged? Maximum Force 0.032551 0.000450 NO RMS Force 0.005583 0.000300 NO Maximum Displacement 0.106918 0.001800 NO RMS Displacement 0.031337 0.001200 NO Predicted change in Energy=-1.230118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226366 0.774874 -2.089854 2 1 0 0.694978 1.328194 -2.344473 3 1 0 -1.146129 1.352115 -2.198508 4 6 0 -0.185886 -0.608419 -2.108303 5 1 0 -1.095893 -1.212726 -2.127783 6 1 0 0.787877 -1.119516 -2.139174 7 6 0 -0.279907 1.372316 -0.235115 8 1 0 -1.311012 0.992462 -0.162825 9 1 0 -0.220785 2.471549 -0.283861 10 6 0 0.840111 0.654269 0.169531 11 1 0 1.799847 1.171541 0.309309 12 6 0 0.810271 -0.741145 0.165017 13 1 0 1.765810 -1.273811 0.308802 14 6 0 -0.314210 -1.463802 -0.164744 15 1 0 -1.337892 -1.067107 -0.176734 16 1 0 -0.248801 -2.556762 -0.259034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104477 0.000000 3 H 1.091319 1.847039 0.000000 4 C 1.384008 2.140600 2.184925 0.000000 5 H 2.169808 3.116159 2.566307 1.092556 0.000000 6 H 2.149380 2.458061 3.138926 1.100176 1.886109 7 C 1.949324 2.324165 2.146080 2.727817 3.306126 8 H 2.221990 2.982666 2.073774 2.759277 2.961450 9 H 2.477973 2.528242 2.403178 3.579945 4.211857 10 C 2.501348 2.606809 3.168556 2.799210 3.537151 11 H 3.165259 2.878860 3.873051 3.599477 4.473193 12 C 2.908156 3.254688 3.714227 2.485543 3.018739 13 H 3.730874 3.867425 4.654189 3.177146 3.758993 14 C 2.953885 3.683059 3.571789 2.127338 2.127814 15 H 2.878960 3.816951 3.158635 2.295315 1.971386 16 H 3.801606 4.509175 4.454894 2.686968 2.452800 6 7 8 9 10 6 H 0.000000 7 C 3.312828 0.000000 8 H 3.573757 1.101223 0.000000 9 H 4.165973 1.101900 1.841451 0.000000 10 C 2.911900 1.390601 2.202763 2.152573 0.000000 11 H 3.502584 2.159186 3.151575 2.474838 1.099181 12 C 2.335158 2.411495 2.759114 3.403816 1.395741 13 H 2.640595 3.388627 3.850358 4.280832 2.143317 14 C 2.287247 2.837199 2.650821 3.938262 2.435246 15 H 2.893581 2.659610 2.059791 3.712342 2.797630 16 H 2.583661 3.929274 3.706014 5.028450 3.417619 11 12 13 14 15 11 H 0.000000 12 C 2.158344 0.000000 13 H 2.445588 1.103387 0.000000 14 C 3.411597 1.376747 2.141687 0.000000 15 H 3.884995 2.199465 3.148244 1.097924 0.000000 16 H 4.291878 2.144276 2.455007 1.098968 1.847150 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 1.253582 0.919983 -0.245875 2 1 0 1.728017 0.556947 -1.174844 3 1 0 1.951316 1.133479 0.565645 4 6 0 -0.012805 1.472004 -0.329637 5 1 0 -0.432685 2.079205 0.475775 6 1 0 -0.605078 1.327493 -1.245451 7 6 0 1.112537 -0.841869 0.576224 8 1 0 0.880760 -0.354122 1.535951 9 1 0 2.129962 -1.262836 0.533616 10 6 0 0.146832 -1.322508 -0.301369 11 1 0 0.434890 -2.014213 -1.105587 12 6 0 -1.126108 -0.750221 -0.315615 13 1 0 -1.801153 -1.024506 -1.144196 14 6 0 -1.508174 0.244937 0.555658 15 1 0 -0.997711 0.489983 1.496305 16 1 0 -2.483502 0.734606 0.426469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546463 4.0866028 2.6807115 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 144.3529867802 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998823 -0.001566 -0.000115 0.048469 Ang= -5.56 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(RAM1) = 0.132232528726 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0062 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=3.58D-01 Max=3.52D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.85D-02 Max=2.62D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.80D-03 Max=8.05D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.17D-03 Max=2.38D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.26D-04 Max=3.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.14D-05 Max=7.59D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.74D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.76D-06 Max=8.32D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.13D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.11D-08 Max=9.79D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.09D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.05 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. Calling FoFJK, ICntrl= 100127 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 0.006534612 0.005264638 -0.002363856 2 1 -0.000651916 -0.000392638 -0.004549576 3 1 -0.009367063 -0.001136566 -0.016817125 4 6 -0.002596957 -0.002671095 -0.001545242 5 1 -0.004006531 -0.001531285 -0.020832718 6 1 -0.001326460 -0.001067837 -0.017423887 7 6 0.007677213 0.002433237 0.000845557 8 1 -0.000942992 -0.000804384 0.012377197 9 1 0.000517383 0.000132218 -0.000324366 10 6 -0.003767892 -0.001246478 0.010212320 11 1 -0.000319390 0.000277921 0.002318260 12 6 0.007086401 0.001046129 0.020723793 13 1 -0.000559406 -0.000728147 0.001629290 14 6 0.003238313 0.000128269 0.003398053 15 1 -0.001346899 0.000306020 0.013234566 16 1 -0.000168415 -0.000010001 -0.000882266 ------------------------------------------------------------------- Cartesian Forces: Max 0.020832718 RMS 0.006884139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021434102 RMS 0.003660856 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14821 0.00454 0.00656 0.00994 0.01124 Eigenvalues --- 0.01401 0.01474 0.01725 0.02055 0.02349 Eigenvalues --- 0.02584 0.02977 0.03464 0.03796 0.04517 Eigenvalues --- 0.04730 0.05792 0.06400 0.07922 0.08474 Eigenvalues --- 0.08810 0.09166 0.09462 0.09702 0.11354 Eigenvalues --- 0.11927 0.13815 0.15040 0.29699 0.31124 Eigenvalues --- 0.32870 0.33261 0.34604 0.35512 0.36086 Eigenvalues --- 0.36385 0.36544 0.37942 0.45160 0.59446 Eigenvalues --- 0.63266 0.73754 Eigenvectors required to have negative eigenvalues: R4 A4 D8 D25 A5 1 0.33580 0.28601 0.25292 -0.22953 0.21255 D16 R3 R10 D24 A13 1 0.20943 -0.20316 0.20024 -0.20005 -0.17970 RFO step: Lambda0=5.492557951D-04 Lambda=-1.90571440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.02995548 RMS(Int)= 0.00046654 Iteration 2 RMS(Cart)= 0.00045438 RMS(Int)= 0.00022995 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08716 0.00031 0.00000 -0.00244 -0.00244 2.08472 R2 2.06229 0.00162 0.00000 0.00657 0.00654 2.06883 R3 2.61540 0.00218 0.00000 0.00234 0.00225 2.61765 R4 4.05550 0.01418 0.00000 0.10088 0.10073 4.15623 R5 3.91887 0.00948 0.00000 0.10991 0.11012 4.02898 R6 2.06463 0.00124 0.00000 0.00109 0.00108 2.06571 R7 2.07903 0.00086 0.00000 -0.00328 -0.00337 2.07566 R8 4.02099 0.01100 0.00000 0.10612 0.10623 4.12722 R9 3.72538 0.01010 0.00000 0.13181 0.13206 3.85744 R10 4.41281 0.02143 0.00000 0.17065 0.17045 4.58326 R11 2.08101 -0.00037 0.00000 0.00126 0.00114 2.08215 R12 2.08229 0.00017 0.00000 -0.00095 -0.00095 2.08134 R13 2.62785 0.00265 0.00000 -0.00163 -0.00159 2.62626 R14 2.07715 0.00015 0.00000 0.00122 0.00122 2.07838 R15 2.63757 0.00224 0.00000 0.00021 0.00030 2.63787 R16 2.08510 0.00008 0.00000 -0.00077 -0.00077 2.08433 R17 2.60167 0.00235 0.00000 0.00153 0.00160 2.60327 R18 2.07478 0.00016 0.00000 0.00051 0.00028 2.07505 R19 2.07675 0.00008 0.00000 -0.00035 -0.00035 2.07640 A1 1.99887 0.00025 0.00000 0.00378 0.00344 2.00231 A2 2.06377 0.00028 0.00000 0.00582 0.00556 2.06933 A3 2.15554 -0.00063 0.00000 -0.02171 -0.02169 2.13386 A4 1.13041 0.00190 0.00000 -0.01796 -0.01822 1.11219 A5 1.44803 0.00103 0.00000 -0.01868 -0.01881 1.42922 A6 2.12787 0.00100 0.00000 -0.00331 -0.00354 2.12433 A7 2.08355 -0.00108 0.00000 0.00049 0.00007 2.08362 A8 2.07117 0.00010 0.00000 0.00077 -0.00036 2.07081 A9 1.31071 0.00107 0.00000 -0.03689 -0.03706 1.27365 A10 1.61455 -0.00035 0.00000 -0.04498 -0.04454 1.57002 A11 1.47618 0.00103 0.00000 -0.01993 -0.01998 1.45620 A12 1.56137 0.00016 0.00000 -0.00106 -0.00097 1.56040 A13 2.19746 0.00307 0.00000 0.01783 0.01773 2.21519 A14 1.97931 -0.00008 0.00000 0.00365 0.00329 1.98260 A15 2.16147 -0.00098 0.00000 -0.01761 -0.01752 2.14396 A16 2.07689 0.00016 0.00000 0.00280 0.00260 2.07949 A17 2.09122 0.00001 0.00000 -0.00119 -0.00113 2.09009 A18 2.09217 -0.00028 0.00000 0.00424 0.00412 2.09629 A19 2.08239 -0.00013 0.00000 -0.00425 -0.00422 2.07817 A20 1.73695 -0.00015 0.00000 -0.00152 -0.00171 1.73524 A21 1.62950 0.00260 0.00000 0.02541 0.02537 1.65487 A22 1.23531 -0.00290 0.00000 -0.03577 -0.03587 1.19944 A23 2.05297 0.00041 0.00000 0.00549 0.00545 2.05842 A24 2.14482 -0.00053 0.00000 -0.00873 -0.00911 2.13571 A25 2.07732 0.00006 0.00000 0.00163 0.00196 2.07928 A26 2.04776 0.00343 0.00000 0.03541 0.03562 2.08339 A27 1.63090 -0.00227 0.00000 -0.02194 -0.02187 1.60903 A28 2.18279 -0.00077 0.00000 -0.01055 -0.01080 2.17198 A29 2.08745 0.00008 0.00000 0.00244 0.00237 2.08982 A30 1.99753 0.00037 0.00000 0.00126 0.00082 1.99834 D1 -1.62727 -0.00273 0.00000 -0.01454 -0.01448 -1.64175 D2 -2.06759 -0.00087 0.00000 0.00058 0.00041 -2.06718 D3 1.90175 -0.00253 0.00000 0.01815 0.01799 1.91974 D4 1.46142 -0.00067 0.00000 0.03328 0.03288 1.49430 D5 -2.85666 0.00228 0.00000 0.04988 0.04973 -2.80693 D6 0.24753 0.00292 0.00000 -0.01512 -0.01519 0.23234 D7 -0.11588 0.00205 0.00000 0.01533 0.01533 -0.10056 D8 2.98830 0.00269 0.00000 -0.04967 -0.04959 2.93871 D9 2.13385 -0.00126 0.00000 -0.01909 -0.01919 2.11467 D10 -0.07009 -0.00322 0.00000 -0.03116 -0.03132 -0.10141 D11 -1.88351 0.00071 0.00000 -0.01331 -0.01328 -1.89680 D12 -1.43627 -0.00016 0.00000 -0.02517 -0.02479 -1.46106 D13 1.29523 0.00010 0.00000 0.05125 0.05116 1.34639 D14 1.74248 -0.00077 0.00000 0.03939 0.03966 1.78213 D15 1.42215 0.00149 0.00000 0.01136 0.01118 1.43333 D16 -1.75563 0.00213 0.00000 -0.05161 -0.05181 -1.80743 D17 0.06249 0.00038 0.00000 0.00630 0.00649 0.06899 D18 -2.13705 0.00028 0.00000 0.00238 0.00278 -2.13427 D19 -1.11747 -0.00058 0.00000 0.00379 0.00350 -1.11397 D20 3.09330 -0.00156 0.00000 -0.00728 -0.00766 3.08564 D21 1.00561 -0.00104 0.00000 -0.00434 -0.00458 1.00103 D22 1.83215 0.00216 0.00000 0.03008 0.03031 1.86246 D23 -1.10876 0.00448 0.00000 0.03743 0.03771 -1.07105 D24 -2.87208 0.00165 0.00000 0.04480 0.04463 -2.82745 D25 0.47019 0.00397 0.00000 0.05215 0.05203 0.52222 D26 -0.13708 -0.00104 0.00000 0.01269 0.01272 -0.12436 D27 -3.07800 0.00128 0.00000 0.02004 0.02013 -3.05787 D28 1.22040 -0.00499 0.00000 -0.03704 -0.03703 1.18337 D29 2.94673 -0.00196 0.00000 -0.00711 -0.00715 2.93959 D30 -0.05711 -0.00144 0.00000 0.00634 0.00633 -0.05078 D31 -1.72153 -0.00269 0.00000 -0.03007 -0.03002 -1.75155 D32 0.00480 0.00033 0.00000 -0.00014 -0.00014 0.00467 D33 -2.99904 0.00085 0.00000 0.01331 0.01334 -2.98570 D34 -0.48124 0.00149 0.00000 0.00350 0.00308 -0.47816 D35 -1.87021 -0.00072 0.00000 -0.03955 -0.03950 -1.90972 D36 1.47001 0.00121 0.00000 0.00387 0.00379 1.47380 D37 1.07267 -0.00040 0.00000 -0.01859 -0.01887 1.05380 D38 -0.31630 -0.00262 0.00000 -0.06164 -0.06146 -0.37776 D39 3.02392 -0.00068 0.00000 -0.01823 -0.01816 3.00576 D40 -1.92934 0.00010 0.00000 -0.00524 -0.00549 -1.93483 D41 2.96487 -0.00211 0.00000 -0.04829 -0.04807 2.91680 D42 0.02191 -0.00018 0.00000 -0.00487 -0.00478 0.01713 Item Value Threshold Converged? Maximum Force 0.021434 0.000450 NO RMS Force 0.003661 0.000300 NO Maximum Displacement 0.102654 0.001800 NO RMS Displacement 0.029994 0.001200 NO Predicted change in Energy=-8.506339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237506 0.769955 -2.107500 2 1 0 0.676415 1.325934 -2.377039 3 1 0 -1.168746 1.332036 -2.231574 4 6 0 -0.201078 -0.614596 -2.129149 5 1 0 -1.114662 -1.212773 -2.178888 6 1 0 0.768202 -1.127257 -2.193496 7 6 0 -0.265310 1.374944 -0.226767 8 1 0 -1.296336 0.998697 -0.129616 9 1 0 -0.200857 2.472527 -0.291863 10 6 0 0.843051 0.656247 0.205018 11 1 0 1.801041 1.172968 0.362753 12 6 0 0.817982 -0.739419 0.200132 13 1 0 1.769318 -1.273932 0.360803 14 6 0 -0.300011 -1.455662 -0.167088 15 1 0 -1.323785 -1.058829 -0.154202 16 1 0 -0.235708 -2.546809 -0.279272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103185 0.000000 3 H 1.094777 1.850896 0.000000 4 C 1.385199 2.144085 2.176292 0.000000 5 H 2.169265 3.113239 2.545928 1.093127 0.000000 6 H 2.149014 2.461760 3.130709 1.098393 1.884862 7 C 1.975839 2.347960 2.199383 2.753443 3.350889 8 H 2.255099 3.008279 2.132047 2.792926 3.020450 9 H 2.489303 2.536186 2.449491 3.592484 4.239969 10 C 2.555048 2.672689 3.231253 2.855447 3.606783 11 H 3.228040 2.965576 3.946576 3.662436 4.544559 12 C 2.952530 3.305683 3.761809 2.545508 3.101438 13 H 3.781182 3.930588 4.705710 3.243000 3.843321 14 C 2.953384 3.684368 3.576040 2.137022 2.184031 15 H 2.887875 3.824775 3.171079 2.314785 2.041271 16 H 3.787261 4.497859 4.441563 2.675199 2.482087 6 7 8 9 10 6 H 0.000000 7 C 3.346219 0.000000 8 H 3.611316 1.101824 0.000000 9 H 4.184941 1.101399 1.843522 0.000000 10 C 2.989876 1.389758 2.192311 2.153023 0.000000 11 H 3.590571 2.158271 3.141105 2.474868 1.099830 12 C 2.425356 2.413772 2.756831 3.405391 1.395900 13 H 2.747398 3.391385 3.847543 4.282933 2.146586 14 C 2.314143 2.831447 2.649140 3.931420 2.430064 15 H 2.922296 2.654974 2.057855 3.708152 2.786701 16 H 2.585965 3.922216 3.703773 5.019472 3.414356 11 12 13 14 15 11 H 0.000000 12 C 2.156403 0.000000 13 H 2.447106 1.102978 0.000000 14 C 3.406588 1.377592 2.143319 0.000000 15 H 3.874622 2.194252 3.143054 1.098070 0.000000 16 H 4.289205 2.146333 2.459683 1.098782 1.847604 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 1.356165 0.799403 -0.241673 2 1 0 1.796030 0.403304 -1.172609 3 1 0 2.070906 0.953216 0.573203 4 6 0 0.160558 1.494771 -0.317604 5 1 0 -0.167310 2.163163 0.482821 6 1 0 -0.430643 1.450842 -1.242276 7 6 0 1.009818 -0.973229 0.559426 8 1 0 0.827242 -0.488829 1.532071 9 1 0 1.978842 -1.493480 0.501020 10 6 0 -0.016148 -1.355127 -0.296712 11 1 0 0.182797 -2.083915 -1.096033 12 6 0 -1.217941 -0.645157 -0.309914 13 1 0 -1.929516 -0.848819 -1.127681 14 6 0 -1.462924 0.406068 0.546047 15 1 0 -0.938117 0.568071 1.496884 16 1 0 -2.367400 1.016085 0.415184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4687552 4.0642253 2.6235505 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 143.8114938209 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998441 -0.002441 -0.000986 0.055756 Ang= -6.40 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(RAM1) = 0.123652132220 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0058 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=3.56D-01 Max=3.22D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.75D-02 Max=2.42D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.52D-03 Max=7.80D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.01D-03 Max=2.45D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.05D-04 Max=3.35D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.89D-05 Max=5.90D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.73D-06 Max=7.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.09D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.04D-08 Max=9.01D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.24 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. Calling FoFJK, ICntrl= 100127 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 0.003729819 0.003088869 -0.000718010 2 1 -0.000433196 -0.000186566 -0.002524414 3 1 -0.006248213 -0.001196575 -0.012399728 4 6 -0.001496923 -0.001259970 0.003172485 5 1 -0.003012467 -0.001176440 -0.016425168 6 1 -0.000987924 -0.001443724 -0.013474542 7 6 0.005462817 0.001785315 0.000978036 8 1 -0.000397504 -0.000269442 0.008739865 9 1 0.000515872 0.000027498 -0.000604021 10 6 -0.002600553 -0.001116258 0.005115109 11 1 -0.000387646 0.000265960 0.002106744 12 6 0.004374759 0.001128696 0.013984146 13 1 -0.000467538 -0.000434954 0.001509513 14 6 0.002926088 0.000614348 0.001162633 15 1 -0.000889758 0.000160110 0.010169494 16 1 -0.000087633 0.000013133 -0.000792143 ------------------------------------------------------------------- Cartesian Forces: Max 0.016425168 RMS 0.004973753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013943745 RMS 0.002406951 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14833 0.00436 0.00635 0.00973 0.01046 Eigenvalues --- 0.01319 0.01438 0.01713 0.02020 0.02296 Eigenvalues --- 0.02537 0.02869 0.03233 0.03701 0.04372 Eigenvalues --- 0.04614 0.05555 0.06037 0.07864 0.08318 Eigenvalues --- 0.08684 0.09079 0.09351 0.09489 0.11364 Eigenvalues --- 0.11775 0.13761 0.14660 0.29998 0.31200 Eigenvalues --- 0.32943 0.33307 0.34543 0.35547 0.36085 Eigenvalues --- 0.36374 0.36549 0.37598 0.45168 0.59585 Eigenvalues --- 0.63095 0.73536 Eigenvectors required to have negative eigenvalues: R4 A4 D8 D25 D16 1 -0.34676 -0.28273 -0.25492 0.22023 -0.21749 R10 A5 R3 D24 D38 1 -0.21439 -0.21143 0.19988 0.19706 -0.16792 RFO step: Lambda0=1.730481865D-04 Lambda=-1.25057423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.02952749 RMS(Int)= 0.00049882 Iteration 2 RMS(Cart)= 0.00043642 RMS(Int)= 0.00027016 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00027016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08472 0.00016 0.00000 -0.00217 -0.00217 2.08255 R2 2.06883 0.00084 0.00000 0.00438 0.00441 2.07323 R3 2.61765 0.00111 0.00000 -0.00033 -0.00034 2.61731 R4 4.15623 0.00911 0.00000 0.10384 0.10373 4.25996 R5 4.02898 0.00658 0.00000 0.10236 0.10247 4.13145 R6 2.06571 0.00079 0.00000 0.00205 0.00204 2.06775 R7 2.07566 0.00065 0.00000 -0.00139 -0.00144 2.07422 R8 4.12722 0.00743 0.00000 0.10217 0.10222 4.22944 R9 3.85744 0.00733 0.00000 0.13717 0.13748 3.99492 R10 4.58326 0.01394 0.00000 0.16841 0.16824 4.75150 R11 2.08215 -0.00016 0.00000 0.00022 0.00013 2.08228 R12 2.08134 0.00009 0.00000 -0.00131 -0.00131 2.08003 R13 2.62626 0.00143 0.00000 -0.00347 -0.00350 2.62276 R14 2.07838 0.00009 0.00000 0.00125 0.00125 2.07963 R15 2.63787 0.00123 0.00000 0.00060 0.00060 2.63847 R16 2.08433 0.00003 0.00000 -0.00070 -0.00070 2.08363 R17 2.60327 0.00137 0.00000 0.00174 0.00180 2.60508 R18 2.07505 0.00019 0.00000 0.00103 0.00085 2.07590 R19 2.07640 0.00006 0.00000 -0.00018 -0.00018 2.07621 A1 2.00231 0.00010 0.00000 0.00227 0.00218 2.00449 A2 2.06933 0.00019 0.00000 0.00629 0.00623 2.07556 A3 2.13386 -0.00048 0.00000 -0.01611 -0.01615 2.11770 A4 1.11219 0.00078 0.00000 -0.01127 -0.01144 1.10076 A5 1.42922 0.00032 0.00000 -0.01461 -0.01466 1.41456 A6 2.12433 0.00056 0.00000 -0.00424 -0.00480 2.11953 A7 2.08362 -0.00050 0.00000 0.00317 0.00265 2.08627 A8 2.07081 -0.00011 0.00000 -0.00591 -0.00761 2.06320 A9 1.27365 0.00002 0.00000 -0.04505 -0.04528 1.22837 A10 1.57002 -0.00082 0.00000 -0.05112 -0.05068 1.51933 A11 1.45620 0.00017 0.00000 -0.02824 -0.02830 1.42790 A12 1.56040 0.00005 0.00000 -0.00140 -0.00128 1.55912 A13 2.21519 0.00184 0.00000 0.00591 0.00576 2.22095 A14 1.98260 0.00000 0.00000 0.00481 0.00469 1.98729 A15 2.14396 -0.00073 0.00000 -0.01284 -0.01270 2.13126 A16 2.07949 0.00011 0.00000 0.00389 0.00385 2.08335 A17 2.09009 0.00002 0.00000 -0.00096 -0.00092 2.08917 A18 2.09629 -0.00012 0.00000 0.00547 0.00541 2.10170 A19 2.07817 -0.00013 0.00000 -0.00427 -0.00425 2.07392 A20 1.73524 -0.00004 0.00000 0.00493 0.00475 1.73999 A21 1.65487 0.00171 0.00000 0.02376 0.02377 1.67864 A22 1.19944 -0.00206 0.00000 -0.03859 -0.03868 1.16076 A23 2.05842 0.00025 0.00000 0.00367 0.00356 2.06198 A24 2.13571 -0.00037 0.00000 -0.00735 -0.00769 2.12803 A25 2.07928 0.00007 0.00000 0.00222 0.00261 2.08188 A26 2.08339 0.00238 0.00000 0.03697 0.03712 2.12051 A27 1.60903 -0.00151 0.00000 -0.02337 -0.02331 1.58572 A28 2.17198 -0.00064 0.00000 -0.01290 -0.01324 2.15875 A29 2.08982 0.00007 0.00000 0.00228 0.00224 2.09206 A30 1.99834 0.00025 0.00000 0.00147 0.00093 1.99927 D1 -1.64175 -0.00150 0.00000 -0.00006 0.00005 -1.64170 D2 -2.06718 -0.00035 0.00000 0.01314 0.01297 -2.05421 D3 1.91974 -0.00106 0.00000 0.01743 0.01743 1.93716 D4 1.49430 0.00009 0.00000 0.03063 0.03035 1.52465 D5 -2.80693 0.00184 0.00000 0.04523 0.04527 -2.76166 D6 0.23234 0.00121 0.00000 -0.03566 -0.03578 0.19656 D7 -0.10056 0.00135 0.00000 0.02590 0.02599 -0.07457 D8 2.93871 0.00072 0.00000 -0.05498 -0.05506 2.88366 D9 2.11467 -0.00094 0.00000 -0.01639 -0.01638 2.09829 D10 -0.10141 -0.00215 0.00000 -0.02367 -0.02368 -0.12510 D11 -1.89680 0.00013 0.00000 -0.01845 -0.01840 -1.91520 D12 -1.46106 -0.00043 0.00000 -0.02906 -0.02868 -1.48974 D13 1.34639 0.00077 0.00000 0.06134 0.06102 1.40742 D14 1.78213 0.00022 0.00000 0.05074 0.05075 1.83288 D15 1.43333 0.00093 0.00000 0.01237 0.01236 1.44569 D16 -1.80743 0.00036 0.00000 -0.06595 -0.06594 -1.87338 D17 0.06899 0.00023 0.00000 0.00676 0.00707 0.07606 D18 -2.13427 0.00015 0.00000 0.00390 0.00447 -2.12980 D19 -1.11397 -0.00023 0.00000 0.00602 0.00567 -1.10830 D20 3.08564 -0.00089 0.00000 -0.00436 -0.00491 3.08073 D21 1.00103 -0.00053 0.00000 -0.00201 -0.00249 0.99854 D22 1.86246 0.00169 0.00000 0.03522 0.03534 1.89779 D23 -1.07105 0.00297 0.00000 0.03438 0.03454 -1.03652 D24 -2.82745 0.00143 0.00000 0.03753 0.03746 -2.78999 D25 0.52222 0.00271 0.00000 0.03669 0.03666 0.55888 D26 -0.12436 -0.00024 0.00000 0.02769 0.02773 -0.09664 D27 -3.05787 0.00104 0.00000 0.02684 0.02692 -3.03095 D28 1.18337 -0.00309 0.00000 -0.03017 -0.03022 1.15315 D29 2.93959 -0.00106 0.00000 0.00126 0.00127 2.94085 D30 -0.05078 -0.00064 0.00000 0.01219 0.01220 -0.03858 D31 -1.75155 -0.00184 0.00000 -0.03139 -0.03140 -1.78295 D32 0.00467 0.00019 0.00000 0.00004 0.00009 0.00475 D33 -2.98570 0.00061 0.00000 0.01097 0.01102 -2.97468 D34 -0.47816 0.00072 0.00000 -0.00062 -0.00096 -0.47912 D35 -1.90972 -0.00099 0.00000 -0.04787 -0.04778 -1.95750 D36 1.47380 0.00063 0.00000 -0.00087 -0.00093 1.47287 D37 1.05380 -0.00051 0.00000 -0.01645 -0.01666 1.03714 D38 -0.37776 -0.00222 0.00000 -0.06371 -0.06348 -0.44124 D39 3.00576 -0.00060 0.00000 -0.01670 -0.01663 2.98913 D40 -1.93483 -0.00010 0.00000 -0.00551 -0.00567 -1.94049 D41 2.91680 -0.00181 0.00000 -0.05276 -0.05249 2.86431 D42 0.01713 -0.00019 0.00000 -0.00576 -0.00564 0.01149 Item Value Threshold Converged? Maximum Force 0.013944 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.106429 0.001800 NO RMS Displacement 0.029585 0.001200 NO Predicted change in Energy=-5.807968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248660 0.758670 -2.123434 2 1 0 0.661351 1.316943 -2.396739 3 1 0 -1.186881 1.310309 -2.261577 4 6 0 -0.217143 -0.625813 -2.145740 5 1 0 -1.134263 -1.216258 -2.232628 6 1 0 0.745116 -1.143518 -2.249816 7 6 0 -0.252345 1.382557 -0.211414 8 1 0 -1.283542 1.011143 -0.098030 9 1 0 -0.180323 2.477567 -0.296966 10 6 0 0.845167 0.661270 0.237468 11 1 0 1.800924 1.177017 0.415266 12 6 0 0.824771 -0.734780 0.229846 13 1 0 1.772327 -1.269728 0.407926 14 6 0 -0.285066 -1.445473 -0.174592 15 1 0 -1.309610 -1.051432 -0.132350 16 1 0 -0.219814 -2.534441 -0.304970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102037 0.000000 3 H 1.097109 1.853179 0.000000 4 C 1.385021 2.146870 2.168497 0.000000 5 H 2.167154 3.109384 2.527281 1.094205 0.000000 6 H 2.149856 2.466267 3.123143 1.097631 1.880864 7 C 2.011237 2.369555 2.254273 2.788621 3.408361 8 H 2.288446 3.026580 2.186271 2.830185 3.088707 9 H 2.509036 2.542539 2.497067 3.612518 4.277982 10 C 2.603806 2.720798 3.285681 2.909427 3.680303 11 H 3.289500 3.037364 4.013756 3.725794 4.621086 12 C 2.986733 3.336948 3.799516 2.596318 3.183302 13 H 3.821854 3.973824 4.747604 3.300579 3.927295 14 C 2.942373 3.669412 3.572550 2.135856 2.238122 15 H 2.892490 3.823786 3.182214 2.329887 2.114020 16 H 3.761945 4.470471 4.421045 2.651661 2.507925 6 7 8 9 10 6 H 0.000000 7 C 3.395743 0.000000 8 H 3.658989 1.101894 0.000000 9 H 4.216908 1.100706 1.845824 0.000000 10 C 3.074712 1.387907 2.183202 2.153180 0.000000 11 H 3.688127 2.156592 3.131280 2.474681 1.100490 12 C 2.514385 2.416197 2.756943 3.406893 1.396219 13 H 2.852136 3.393743 3.846647 4.283915 2.148821 14 C 2.336452 2.828459 2.652881 3.926345 2.426022 15 H 2.951955 2.654875 2.063025 3.708938 2.777261 16 H 2.578407 3.918250 3.707493 5.012170 3.411890 11 12 13 14 15 11 H 0.000000 12 C 2.154582 0.000000 13 H 2.446923 1.102607 0.000000 14 C 3.402461 1.378547 2.145478 0.000000 15 H 3.865397 2.187930 3.136540 1.098519 0.000000 16 H 4.286846 2.148480 2.465024 1.098685 1.848451 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 1.467568 0.608005 -0.240360 2 1 0 1.842808 0.157066 -1.173277 3 1 0 2.202024 0.663712 0.572732 4 6 0 0.394689 1.481671 -0.302974 5 1 0 0.204902 2.210311 0.490971 6 1 0 -0.178682 1.568540 -1.234904 7 6 0 0.845933 -1.136816 0.543377 8 1 0 0.737959 -0.650493 1.526231 9 1 0 1.731089 -1.786072 0.462644 10 6 0 -0.238943 -1.357904 -0.293550 11 1 0 -0.169289 -2.116633 -1.087626 12 6 0 -1.316907 -0.470585 -0.302947 13 1 0 -2.063752 -0.568080 -1.108217 14 6 0 -1.370095 0.620843 0.537499 15 1 0 -0.842270 0.675488 1.499350 16 1 0 -2.158253 1.374883 0.405821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4041911 4.0345822 2.5723923 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 143.3265809942 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997047 -0.003012 -0.001751 0.076716 Ang= -8.81 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(RAM1) = 0.117801851398 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0055 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=3.54D-01 Max=3.37D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.56D-02 Max=2.41D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.70D-03 Max=7.21D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.88D-03 Max=2.30D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.83D-04 Max=3.38D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.77D-05 Max=4.79D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.37D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.75D-06 Max=6.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.02D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.86D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.28 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. Calling FoFJK, ICntrl= 100127 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 0.001808695 0.001738938 -0.000527651 2 1 -0.000205551 -0.000022884 -0.001081811 3 1 -0.003869083 -0.000972021 -0.008345300 4 6 -0.000696684 -0.000800662 0.004973743 5 1 -0.002163986 -0.000812419 -0.012039373 6 1 -0.000693446 -0.001357881 -0.009928648 7 6 0.003397718 0.001322098 0.001136962 8 1 -0.000134580 0.000005942 0.005654014 9 1 0.000442825 -0.000030979 -0.000676194 10 6 -0.001351964 -0.000916072 0.002125571 11 1 -0.000375033 0.000221518 0.001705997 12 6 0.002630425 0.001087137 0.009019415 13 1 -0.000375733 -0.000258652 0.001240071 14 6 0.002165500 0.000753215 0.000048393 15 1 -0.000568435 0.000034999 0.007312875 16 1 -0.000010669 0.000007722 -0.000618066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012039373 RMS 0.003471771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008724333 RMS 0.001537162 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14618 0.00385 0.00704 0.00924 0.00986 Eigenvalues --- 0.01249 0.01404 0.01726 0.01997 0.02256 Eigenvalues --- 0.02469 0.02735 0.03066 0.03626 0.04153 Eigenvalues --- 0.04627 0.05348 0.05856 0.07792 0.08227 Eigenvalues --- 0.08591 0.09000 0.09198 0.09338 0.11405 Eigenvalues --- 0.11565 0.13635 0.14372 0.30163 0.31231 Eigenvalues --- 0.33039 0.33341 0.34473 0.35565 0.36098 Eigenvalues --- 0.36365 0.36565 0.37372 0.45146 0.59986 Eigenvalues --- 0.63010 0.73401 Eigenvectors required to have negative eigenvalues: R4 A4 D8 D16 R10 1 -0.35083 -0.27482 -0.25680 -0.22724 -0.22612 D25 A5 R3 D24 R8 1 0.21278 -0.20734 0.19629 0.19433 -0.17491 RFO step: Lambda0=4.501068335D-05 Lambda=-7.59587526D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.02945943 RMS(Int)= 0.00058648 Iteration 2 RMS(Cart)= 0.00047028 RMS(Int)= 0.00034208 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00034208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08255 0.00009 0.00000 -0.00203 -0.00203 2.08052 R2 2.07323 0.00038 0.00000 0.00275 0.00282 2.07605 R3 2.61731 0.00069 0.00000 -0.00146 -0.00142 2.61589 R4 4.25996 0.00561 0.00000 0.10268 0.10257 4.36253 R5 4.13145 0.00423 0.00000 0.09274 0.09279 4.22424 R6 2.06775 0.00057 0.00000 0.00320 0.00317 2.07092 R7 2.07422 0.00053 0.00000 0.00023 0.00020 2.07442 R8 4.22944 0.00476 0.00000 0.09911 0.09910 4.32854 R9 3.99492 0.00506 0.00000 0.14147 0.14180 4.13672 R10 4.75150 0.00872 0.00000 0.16917 0.16903 4.92053 R11 2.08228 -0.00004 0.00000 -0.00059 -0.00066 2.08162 R12 2.08003 0.00005 0.00000 -0.00149 -0.00149 2.07854 R13 2.62276 0.00086 0.00000 -0.00440 -0.00448 2.61828 R14 2.07963 0.00005 0.00000 0.00115 0.00115 2.08078 R15 2.63847 0.00063 0.00000 0.00068 0.00064 2.63912 R16 2.08363 0.00000 0.00000 -0.00065 -0.00065 2.08298 R17 2.60508 0.00090 0.00000 0.00232 0.00240 2.60748 R18 2.07590 0.00020 0.00000 0.00148 0.00135 2.07725 R19 2.07621 0.00007 0.00000 0.00005 0.00005 2.07626 A1 2.00449 0.00003 0.00000 0.00244 0.00248 2.00697 A2 2.07556 0.00013 0.00000 0.00711 0.00716 2.08272 A3 2.11770 -0.00030 0.00000 -0.01124 -0.01134 2.10637 A4 1.10076 0.00025 0.00000 -0.00509 -0.00518 1.09558 A5 1.41456 0.00000 0.00000 -0.01065 -0.01061 1.40395 A6 2.11953 0.00025 0.00000 -0.00613 -0.00701 2.11252 A7 2.08627 -0.00017 0.00000 0.00410 0.00339 2.08966 A8 2.06320 -0.00026 0.00000 -0.01254 -0.01473 2.04848 A9 1.22837 -0.00042 0.00000 -0.05072 -0.05103 1.17734 A10 1.51933 -0.00088 0.00000 -0.05439 -0.05402 1.46531 A11 1.42790 -0.00024 0.00000 -0.03597 -0.03604 1.39186 A12 1.55912 -0.00002 0.00000 -0.00244 -0.00233 1.55679 A13 2.22095 0.00101 0.00000 -0.00269 -0.00285 2.21810 A14 1.98729 0.00004 0.00000 0.00581 0.00577 1.99306 A15 2.13126 -0.00045 0.00000 -0.00804 -0.00796 2.12330 A16 2.08335 0.00008 0.00000 0.00454 0.00453 2.08788 A17 2.08917 0.00003 0.00000 -0.00069 -0.00069 2.08848 A18 2.10170 -0.00007 0.00000 0.00564 0.00562 2.10732 A19 2.07392 -0.00007 0.00000 -0.00358 -0.00359 2.07033 A20 1.73999 0.00006 0.00000 0.00963 0.00945 1.74944 A21 1.67864 0.00106 0.00000 0.02221 0.02227 1.70091 A22 1.16076 -0.00140 0.00000 -0.03988 -0.03997 1.12080 A23 2.06198 0.00012 0.00000 0.00253 0.00236 2.06434 A24 2.12803 -0.00021 0.00000 -0.00614 -0.00644 2.12158 A25 2.08188 0.00005 0.00000 0.00239 0.00282 2.08470 A26 2.12051 0.00156 0.00000 0.03708 0.03713 2.15763 A27 1.58572 -0.00094 0.00000 -0.02288 -0.02280 1.56292 A28 2.15875 -0.00049 0.00000 -0.01474 -0.01513 2.14362 A29 2.09206 0.00003 0.00000 0.00151 0.00150 2.09356 A30 1.99927 0.00017 0.00000 0.00147 0.00083 2.00010 D1 -1.64170 -0.00065 0.00000 0.01336 0.01346 -1.62824 D2 -2.05421 0.00001 0.00000 0.02419 0.02404 -2.03017 D3 1.93716 -0.00035 0.00000 0.01540 0.01548 1.95265 D4 1.52465 0.00032 0.00000 0.02624 0.02607 1.55072 D5 -2.76166 0.00128 0.00000 0.03781 0.03798 -2.72368 D6 0.19656 0.00016 0.00000 -0.05677 -0.05697 0.13959 D7 -0.07457 0.00093 0.00000 0.03430 0.03447 -0.04010 D8 2.88366 -0.00019 0.00000 -0.06027 -0.06049 2.82317 D9 2.09829 -0.00065 0.00000 -0.01287 -0.01280 2.08549 D10 -0.12510 -0.00131 0.00000 -0.01529 -0.01522 -0.14032 D11 -1.91520 -0.00015 0.00000 -0.02225 -0.02212 -1.93732 D12 -1.48974 -0.00047 0.00000 -0.03212 -0.03171 -1.52145 D13 1.40742 0.00095 0.00000 0.06944 0.06885 1.47627 D14 1.83288 0.00062 0.00000 0.05956 0.05926 1.89214 D15 1.44569 0.00058 0.00000 0.01473 0.01482 1.46052 D16 -1.87338 -0.00045 0.00000 -0.07620 -0.07598 -1.94936 D17 0.07606 0.00013 0.00000 0.00830 0.00876 0.08482 D18 -2.12980 0.00009 0.00000 0.00663 0.00734 -2.12246 D19 -1.10830 -0.00009 0.00000 0.00720 0.00677 -1.10152 D20 3.08073 -0.00050 0.00000 -0.00335 -0.00406 3.07667 D21 0.99854 -0.00026 0.00000 -0.00103 -0.00175 0.99679 D22 1.89779 0.00122 0.00000 0.03681 0.03686 1.93466 D23 -1.03652 0.00183 0.00000 0.02962 0.02970 -1.00682 D24 -2.78999 0.00105 0.00000 0.03074 0.03071 -2.75928 D25 0.55888 0.00166 0.00000 0.02355 0.02355 0.58243 D26 -0.09664 0.00020 0.00000 0.03831 0.03836 -0.05827 D27 -3.03095 0.00081 0.00000 0.03112 0.03120 -2.99974 D28 1.15315 -0.00180 0.00000 -0.02509 -0.02519 1.12796 D29 2.94085 -0.00049 0.00000 0.00730 0.00733 2.94818 D30 -0.03858 -0.00021 0.00000 0.01576 0.01579 -0.02279 D31 -1.78295 -0.00121 0.00000 -0.03255 -0.03261 -1.81556 D32 0.00475 0.00010 0.00000 -0.00016 -0.00009 0.00467 D33 -2.97468 0.00038 0.00000 0.00830 0.00837 -2.96631 D34 -0.47912 0.00029 0.00000 -0.00380 -0.00404 -0.48316 D35 -1.95750 -0.00096 0.00000 -0.05354 -0.05340 -2.01090 D36 1.47287 0.00029 0.00000 -0.00374 -0.00378 1.46909 D37 1.03714 -0.00044 0.00000 -0.01453 -0.01465 1.02250 D38 -0.44124 -0.00169 0.00000 -0.06427 -0.06401 -0.50524 D39 2.98913 -0.00045 0.00000 -0.01447 -0.01439 2.97475 D40 -1.94049 -0.00016 0.00000 -0.00597 -0.00604 -1.94653 D41 2.86431 -0.00141 0.00000 -0.05571 -0.05540 2.80891 D42 0.01149 -0.00016 0.00000 -0.00591 -0.00578 0.00572 Item Value Threshold Converged? Maximum Force 0.008724 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.112520 0.001800 NO RMS Displacement 0.029549 0.001200 NO Predicted change in Energy=-3.750586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258942 0.742589 -2.138324 2 1 0 0.650963 1.302461 -2.404280 3 1 0 -1.200359 1.288600 -2.288419 4 6 0 -0.233915 -0.641298 -2.158910 5 1 0 -1.154819 -1.221250 -2.287545 6 1 0 0.718298 -1.166353 -2.309359 7 6 0 -0.241260 1.393573 -0.191153 8 1 0 -1.272786 1.026711 -0.069623 9 1 0 -0.160881 2.485182 -0.299507 10 6 0 0.847023 0.668788 0.267146 11 1 0 1.799732 1.183636 0.466394 12 6 0 0.831068 -0.727626 0.254768 13 1 0 1.774943 -1.262394 0.449987 14 6 0 -0.269831 -1.433359 -0.185527 15 1 0 -1.295511 -1.045273 -0.110113 16 1 0 -0.201712 -2.519955 -0.333284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100962 0.000000 3 H 1.098600 1.854996 0.000000 4 C 1.384267 2.149748 2.162243 0.000000 5 H 2.163684 3.105414 2.510263 1.095881 0.000000 6 H 2.151351 2.471556 3.115843 1.097737 1.874049 7 C 2.053184 2.387948 2.308553 2.830693 3.473722 8 H 2.321234 3.037675 2.235372 2.868210 3.160130 9 H 2.535250 2.547153 2.543245 3.638351 4.321788 10 C 2.648563 2.752544 3.332695 2.961503 3.755804 11 H 3.349211 3.094278 4.074379 3.789238 4.700748 12 C 3.012731 3.350258 3.828795 2.639600 3.263552 13 H 3.854349 3.998582 4.781095 3.350764 4.009898 14 C 2.923745 3.640802 3.563299 2.126709 2.290563 15 H 2.895611 3.816257 3.193906 2.342595 2.189058 16 H 3.729026 4.430231 4.396014 2.619790 2.532624 6 7 8 9 10 6 H 0.000000 7 C 3.458434 0.000000 8 H 3.713537 1.101546 0.000000 9 H 4.259832 1.099915 1.848329 0.000000 10 C 3.165863 1.385536 2.176031 2.153196 0.000000 11 H 3.794305 2.154552 3.122869 2.474799 1.101101 12 C 2.603833 2.418309 2.758466 3.407833 1.396560 13 H 2.956300 3.395630 3.846902 4.284097 2.150334 14 C 2.357616 2.827082 2.659191 3.921712 2.423076 15 H 2.984421 2.658191 2.072504 3.713135 2.769618 16 H 2.565839 3.916307 3.714236 5.005417 3.410050 11 12 13 14 15 11 H 0.000000 12 C 2.153141 0.000000 13 H 2.446211 1.102265 0.000000 14 C 3.399522 1.379818 2.148071 0.000000 15 H 3.857580 2.180913 3.128665 1.099236 0.000000 16 H 4.285072 2.150554 2.470250 1.098709 1.849565 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 1.588509 0.183962 -0.241731 2 1 0 1.809131 -0.354292 -1.176464 3 1 0 2.317070 0.029423 0.565882 4 6 0 0.816252 1.331927 -0.286366 5 1 0 0.887433 2.091760 0.500109 6 1 0 0.324118 1.620816 -1.224115 7 6 0 0.471455 -1.356847 0.528763 8 1 0 0.508872 -0.875588 1.518911 9 1 0 1.142539 -2.221791 0.422314 10 6 0 -0.639676 -1.246977 -0.291619 11 1 0 -0.811511 -1.996669 -1.079565 12 6 0 -1.411859 -0.083320 -0.295541 13 1 0 -2.169139 0.038211 -1.087213 14 6 0 -1.116276 0.982277 0.529705 15 1 0 -0.620399 0.862162 1.503357 16 1 0 -1.638548 1.939836 0.397519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689790 3.9877581 2.5264170 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 142.8888454630 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989285 -0.003701 -0.001703 0.145940 Ang= -16.79 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(RAM1) = 0.114033478058 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0053 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=3.55D-01 Max=3.96D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.38D-02 Max=2.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.21D-03 Max=4.80D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.69D-03 Max=1.65D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.83D-04 Max=2.89D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.89D-05 Max=4.54D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.32D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.71D-06 Max=7.61D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=1.93D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.85D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=1.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.31 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. Calling FoFJK, ICntrl= 100127 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 0.000616612 0.001017070 -0.000484906 2 1 -0.000041290 0.000061327 -0.000198457 3 1 -0.002076355 -0.000621781 -0.004865999 4 6 -0.000177299 -0.000706665 0.004488481 5 1 -0.001431701 -0.000452869 -0.007633918 6 1 -0.000400474 -0.000965964 -0.006461147 7 6 0.001720999 0.000858999 0.000820499 8 1 -0.000041261 0.000094118 0.003156649 9 1 0.000304774 -0.000038507 -0.000542544 10 6 -0.000373570 -0.000656899 0.000623938 11 1 -0.000287194 0.000147507 0.001163396 12 6 0.001475897 0.000893782 0.005194543 13 1 -0.000275558 -0.000156416 0.000854471 14 6 0.001272164 0.000579004 -0.000336264 15 1 -0.000332771 -0.000032992 0.004596915 16 1 0.000047027 -0.000019713 -0.000375655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007633918 RMS 0.002167558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004879549 RMS 0.000886507 Search for a saddle point. Step number 10 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14210 0.00336 0.00798 0.00862 0.00961 Eigenvalues --- 0.01190 0.01374 0.01745 0.01978 0.02211 Eigenvalues --- 0.02364 0.02688 0.02918 0.03556 0.03945 Eigenvalues --- 0.04677 0.05256 0.05738 0.07720 0.08157 Eigenvalues --- 0.08518 0.08925 0.09036 0.09232 0.11331 Eigenvalues --- 0.11464 0.13430 0.14168 0.30177 0.31221 Eigenvalues --- 0.33121 0.33390 0.34401 0.35572 0.36110 Eigenvalues --- 0.36359 0.36593 0.37226 0.45075 0.60486 Eigenvalues --- 0.62946 0.73311 Eigenvectors required to have negative eigenvalues: R4 A4 D8 D16 R10 1 0.34823 0.26301 0.25899 0.23712 0.23577 D25 R8 A5 R3 D24 1 -0.20634 0.20048 0.20030 -0.19253 -0.19146 RFO step: Lambda0=5.858522456D-06 Lambda=-3.62696012D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.02917409 RMS(Int)= 0.00064264 Iteration 2 RMS(Cart)= 0.00049907 RMS(Int)= 0.00038440 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00038440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08052 0.00005 0.00000 -0.00179 -0.00179 2.07873 R2 2.07605 0.00014 0.00000 0.00174 0.00183 2.07789 R3 2.61589 0.00058 0.00000 -0.00189 -0.00183 2.61405 R4 4.36253 0.00301 0.00000 0.09798 0.09789 4.46042 R5 4.22424 0.00233 0.00000 0.08514 0.08517 4.30942 R6 2.07092 0.00045 0.00000 0.00431 0.00426 2.07518 R7 2.07442 0.00045 0.00000 0.00162 0.00164 2.07606 R8 4.32854 0.00273 0.00000 0.10182 0.10175 4.43029 R9 4.13672 0.00311 0.00000 0.14332 0.14368 4.28040 R10 4.92053 0.00488 0.00000 0.17234 0.17220 5.09273 R11 2.08162 0.00004 0.00000 -0.00098 -0.00104 2.08058 R12 2.07854 0.00004 0.00000 -0.00138 -0.00138 2.07715 R13 2.61828 0.00061 0.00000 -0.00470 -0.00480 2.61349 R14 2.08078 0.00003 0.00000 0.00098 0.00098 2.08176 R15 2.63912 0.00027 0.00000 0.00105 0.00100 2.64011 R16 2.08298 -0.00001 0.00000 -0.00055 -0.00055 2.08242 R17 2.60748 0.00065 0.00000 0.00237 0.00246 2.60993 R18 2.07725 0.00018 0.00000 0.00178 0.00169 2.07894 R19 2.07626 0.00007 0.00000 0.00023 0.00023 2.07649 A1 2.00697 0.00000 0.00000 0.00316 0.00321 2.01017 A2 2.08272 0.00009 0.00000 0.00763 0.00771 2.09043 A3 2.10637 -0.00016 0.00000 -0.00767 -0.00783 2.09854 A4 1.09558 -0.00005 0.00000 -0.00192 -0.00195 1.09363 A5 1.40395 -0.00015 0.00000 -0.00950 -0.00940 1.39455 A6 2.11252 0.00005 0.00000 -0.00847 -0.00951 2.10301 A7 2.08966 0.00000 0.00000 0.00349 0.00262 2.09228 A8 2.04848 -0.00029 0.00000 -0.01847 -0.02085 2.02762 A9 1.17734 -0.00047 0.00000 -0.05219 -0.05256 1.12478 A10 1.46531 -0.00068 0.00000 -0.05336 -0.05315 1.41216 A11 1.39186 -0.00034 0.00000 -0.04098 -0.04106 1.35079 A12 1.55679 -0.00007 0.00000 -0.00465 -0.00454 1.55225 A13 2.21810 0.00053 0.00000 -0.00683 -0.00698 2.21112 A14 1.99306 0.00004 0.00000 0.00612 0.00608 1.99914 A15 2.12330 -0.00023 0.00000 -0.00451 -0.00449 2.11881 A16 2.08788 0.00004 0.00000 0.00448 0.00442 2.09230 A17 2.08848 0.00003 0.00000 -0.00035 -0.00036 2.08812 A18 2.10732 -0.00006 0.00000 0.00528 0.00525 2.11256 A19 2.07033 -0.00002 0.00000 -0.00286 -0.00289 2.06744 A20 1.74944 0.00006 0.00000 0.01121 0.01101 1.76045 A21 1.70091 0.00059 0.00000 0.02203 0.02211 1.72303 A22 1.12080 -0.00081 0.00000 -0.03895 -0.03902 1.08178 A23 2.06434 0.00004 0.00000 0.00160 0.00141 2.06575 A24 2.12158 -0.00009 0.00000 -0.00461 -0.00490 2.11668 A25 2.08470 0.00002 0.00000 0.00215 0.00261 2.08731 A26 2.15763 0.00088 0.00000 0.03376 0.03369 2.19132 A27 1.56292 -0.00048 0.00000 -0.01868 -0.01860 1.54432 A28 2.14362 -0.00032 0.00000 -0.01593 -0.01626 2.12735 A29 2.09356 -0.00002 0.00000 0.00072 0.00071 2.09427 A30 2.00010 0.00011 0.00000 0.00153 0.00083 2.00093 D1 -1.62824 -0.00016 0.00000 0.02353 0.02358 -1.60466 D2 -2.03017 0.00016 0.00000 0.03144 0.03131 -1.99886 D3 1.95265 -0.00003 0.00000 0.01401 0.01408 1.96672 D4 1.55072 0.00030 0.00000 0.02192 0.02181 1.57253 D5 -2.72368 0.00071 0.00000 0.02608 0.02630 -2.69738 D6 0.13959 -0.00034 0.00000 -0.07496 -0.07523 0.06436 D7 -0.04010 0.00054 0.00000 0.03467 0.03488 -0.00522 D8 2.82317 -0.00050 0.00000 -0.06636 -0.06665 2.75652 D9 2.08549 -0.00040 0.00000 -0.00742 -0.00730 2.07820 D10 -0.14032 -0.00069 0.00000 -0.00535 -0.00524 -0.14556 D11 -1.93732 -0.00021 0.00000 -0.02378 -0.02354 -1.96085 D12 -1.52145 -0.00037 0.00000 -0.03411 -0.03359 -1.55504 D13 1.47627 0.00077 0.00000 0.07162 0.07084 1.54712 D14 1.89214 0.00061 0.00000 0.06130 0.06079 1.95293 D15 1.46052 0.00034 0.00000 0.01634 0.01645 1.47696 D16 -1.94936 -0.00061 0.00000 -0.07964 -0.07926 -2.02862 D17 0.08482 0.00006 0.00000 0.01304 0.01366 0.09847 D18 -2.12246 0.00006 0.00000 0.01119 0.01197 -2.11049 D19 -1.10152 -0.00005 0.00000 0.00888 0.00841 -1.09312 D20 3.07667 -0.00028 0.00000 -0.00202 -0.00281 3.07386 D21 0.99679 -0.00012 0.00000 0.00148 0.00068 0.99747 D22 1.93466 0.00074 0.00000 0.03391 0.03396 1.96862 D23 -1.00682 0.00096 0.00000 0.02229 0.02237 -0.98445 D24 -2.75928 0.00067 0.00000 0.02533 0.02530 -2.73399 D25 0.58243 0.00089 0.00000 0.01370 0.01371 0.59613 D26 -0.05827 0.00029 0.00000 0.04298 0.04305 -0.01523 D27 -2.99974 0.00052 0.00000 0.03136 0.03145 -2.96829 D28 1.12796 -0.00093 0.00000 -0.02272 -0.02285 1.10511 D29 2.94818 -0.00018 0.00000 0.01054 0.01056 2.95874 D30 -0.02279 -0.00002 0.00000 0.01609 0.01613 -0.00667 D31 -1.81556 -0.00071 0.00000 -0.03450 -0.03457 -1.85013 D32 0.00467 0.00003 0.00000 -0.00124 -0.00117 0.00350 D33 -2.96631 0.00019 0.00000 0.00431 0.00440 -2.96191 D34 -0.48316 0.00007 0.00000 -0.00700 -0.00714 -0.49030 D35 -2.01090 -0.00071 0.00000 -0.05279 -0.05260 -2.06350 D36 1.46909 0.00012 0.00000 -0.00425 -0.00426 1.46483 D37 1.02250 -0.00032 0.00000 -0.01537 -0.01546 1.00704 D38 -0.50524 -0.00110 0.00000 -0.06116 -0.06091 -0.56615 D39 2.97475 -0.00028 0.00000 -0.01262 -0.01257 2.96217 D40 -1.94653 -0.00016 0.00000 -0.00969 -0.00970 -1.95623 D41 2.80891 -0.00094 0.00000 -0.05548 -0.05515 2.75376 D42 0.00572 -0.00012 0.00000 -0.00694 -0.00682 -0.00110 Item Value Threshold Converged? Maximum Force 0.004880 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.119384 0.001800 NO RMS Displacement 0.029279 0.001200 NO Predicted change in Energy=-1.973834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267392 0.724704 -2.152502 2 1 0 0.646636 1.284371 -2.400203 3 1 0 -1.208240 1.270232 -2.314552 4 6 0 -0.252099 -0.658388 -2.170649 5 1 0 -1.177867 -1.223703 -2.341750 6 1 0 0.686330 -1.192732 -2.372534 7 6 0 -0.232260 1.405611 -0.169698 8 1 0 -1.264063 1.041838 -0.046261 9 1 0 -0.144276 2.493391 -0.300824 10 6 0 0.848615 0.677841 0.293703 11 1 0 1.797200 1.192351 0.515132 12 6 0 0.837330 -0.719090 0.276172 13 1 0 1.777853 -1.252830 0.488021 14 6 0 -0.254035 -1.421470 -0.196133 15 1 0 -1.280957 -1.042461 -0.086279 16 1 0 -0.180764 -2.505635 -0.359392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100014 0.000000 3 H 1.099571 1.856907 0.000000 4 C 1.383296 2.152844 2.157427 0.000000 5 H 2.158951 3.102043 2.494269 1.098136 0.000000 6 H 2.152804 2.477576 3.107886 1.098604 1.864709 7 C 2.096754 2.400481 2.360352 2.874768 3.539107 8 H 2.351633 3.041486 2.280444 2.903079 3.226357 9 H 2.563615 2.548463 2.585196 3.666277 4.364686 10 C 2.689161 2.768719 3.374104 3.011663 3.829898 11 H 3.405511 3.135514 4.128662 3.852050 4.780180 12 C 3.033713 3.348613 3.854039 2.679081 3.342031 13 H 3.881498 4.007353 4.810095 3.397439 4.092033 14 C 2.904070 3.604263 3.555766 2.116840 2.344409 15 H 2.901631 3.805786 3.212327 2.355984 2.265089 16 H 3.695651 4.383337 4.374417 2.588061 2.562675 6 7 8 9 10 6 H 0.000000 7 C 3.528127 0.000000 8 H 3.769468 1.100993 0.000000 9 H 4.309222 1.099182 1.850873 0.000000 10 C 3.261012 1.382997 2.170594 2.153025 0.000000 11 H 3.906567 2.152482 3.115951 2.475444 1.101619 12 C 2.694955 2.420161 2.760559 3.408301 1.397087 13 H 3.062320 3.397125 3.847624 4.283811 2.151450 14 C 2.381875 2.827289 2.666553 3.917799 2.421339 15 H 3.019894 2.664542 2.084752 3.720259 2.763856 16 H 2.555055 3.916182 3.722385 4.999502 3.408911 11 12 13 14 15 11 H 0.000000 12 C 2.152222 0.000000 13 H 2.445408 1.101972 0.000000 14 C 3.397870 1.381118 2.150599 0.000000 15 H 3.851121 2.173264 3.119358 1.100129 0.000000 16 H 4.283951 2.152254 2.474633 1.098833 1.850916 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 1.536095 -0.474269 -0.245158 2 1 0 1.492642 -1.050500 -1.181161 3 1 0 2.143820 -0.924064 0.553222 4 6 0 1.317094 0.891382 -0.268466 5 1 0 1.742831 1.537397 0.510839 6 1 0 1.041171 1.385423 -1.210125 7 6 0 -0.157266 -1.448382 0.516426 8 1 0 0.077419 -1.038549 1.510983 9 1 0 0.107002 -2.507192 0.384953 10 6 0 -1.122816 -0.873975 -0.290080 11 1 0 -1.611466 -1.479053 -1.070251 12 6 0 -1.334195 0.507028 -0.288801 13 1 0 -1.984854 0.937678 -1.066955 14 6 0 -0.593647 1.345022 0.521656 15 1 0 -0.225418 1.024087 1.507401 16 1 0 -0.654738 2.433938 0.387627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3661811 3.9174813 2.4836972 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 142.4821432534 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976950 -0.003972 -0.000444 0.213430 Ang= -24.65 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(RAM1) = 0.112055694575 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 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=3.60D-01 Max=3.60D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.74D-02 Max=2.65D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.40D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.44D-04 Max=8.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.34D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.08D-05 Max=4.36D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.07D-06 Max=8.76D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.35D-06 Max=9.66D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=1.79D-07 Max=1.52D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.95D-08 Max=8.93D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.45D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.48 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. Calling FoFJK, ICntrl= 100127 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 0.000003416 0.000600218 -0.000159185 2 1 0.000030572 0.000056637 0.000155577 3 1 -0.000723041 -0.000227400 -0.001927560 4 6 0.000087171 -0.000470160 0.002141109 5 1 -0.000758262 -0.000157296 -0.003150923 6 1 -0.000093185 -0.000447473 -0.002785850 7 6 0.000497104 0.000350727 0.000159375 8 1 -0.000032874 0.000060438 0.001163916 9 1 0.000121465 -0.000005425 -0.000246031 10 6 0.000170739 -0.000330489 0.000104459 11 1 -0.000136417 0.000060546 0.000512572 12 6 0.000626403 0.000533727 0.002029819 13 1 -0.000147665 -0.000081207 0.000382603 14 6 0.000437689 0.000120254 -0.000171508 15 1 -0.000152695 -0.000018518 0.001912621 16 1 0.000069578 -0.000044578 -0.000120994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150923 RMS 0.000903584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001851096 RMS 0.000355197 Search for a saddle point. Step number 11 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13700 0.00299 0.00747 0.00936 0.00955 Eigenvalues --- 0.01144 0.01343 0.01748 0.01958 0.02144 Eigenvalues --- 0.02308 0.02694 0.02769 0.03496 0.03773 Eigenvalues --- 0.04704 0.05257 0.05651 0.07654 0.08087 Eigenvalues --- 0.08465 0.08836 0.08911 0.09143 0.11095 Eigenvalues --- 0.11524 0.13179 0.14022 0.30032 0.31178 Eigenvalues --- 0.33145 0.33486 0.34324 0.35569 0.36110 Eigenvalues --- 0.36350 0.36631 0.37129 0.44960 0.60984 Eigenvalues --- 0.62928 0.73232 Eigenvectors required to have negative eigenvalues: R4 D8 A4 D16 R10 1 0.34213 0.26193 0.24953 0.24413 0.24376 R8 D25 A5 D24 R3 1 0.22875 -0.20049 0.19147 -0.18831 -0.18823 RFO step: Lambda0=7.717552791D-09 Lambda=-7.45592874D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02001515 RMS(Int)= 0.00029332 Iteration 2 RMS(Cart)= 0.00025218 RMS(Int)= 0.00016018 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07873 0.00002 0.00000 -0.00076 -0.00076 2.07796 R2 2.07789 0.00002 0.00000 0.00103 0.00105 2.07894 R3 2.61405 0.00049 0.00000 -0.00089 -0.00085 2.61320 R4 4.46042 0.00101 0.00000 0.05641 0.05641 4.51683 R5 4.30942 0.00082 0.00000 0.05892 0.05892 4.36834 R6 2.07518 0.00033 0.00000 0.00354 0.00352 2.07869 R7 2.07606 0.00033 0.00000 0.00175 0.00182 2.07788 R8 4.43029 0.00112 0.00000 0.07768 0.07759 4.50788 R9 4.28040 0.00130 0.00000 0.09064 0.09084 4.37124 R10 5.09273 0.00185 0.00000 0.12009 0.12000 5.21272 R11 2.08058 0.00008 0.00000 -0.00049 -0.00052 2.08006 R12 2.07715 0.00003 0.00000 -0.00059 -0.00059 2.07657 R13 2.61349 0.00043 0.00000 -0.00231 -0.00234 2.61114 R14 2.08176 0.00001 0.00000 0.00044 0.00044 2.08220 R15 2.64011 0.00008 0.00000 0.00081 0.00077 2.64088 R16 2.08242 -0.00001 0.00000 -0.00025 -0.00025 2.08218 R17 2.60993 0.00042 0.00000 0.00127 0.00131 2.61125 R18 2.07894 0.00013 0.00000 0.00119 0.00115 2.08009 R19 2.07649 0.00007 0.00000 0.00013 0.00013 2.07662 A1 2.01017 0.00000 0.00000 0.00195 0.00198 2.01215 A2 2.09043 0.00004 0.00000 0.00422 0.00428 2.09471 A3 2.09854 -0.00006 0.00000 -0.00392 -0.00402 2.09451 A4 1.09363 -0.00017 0.00000 -0.00310 -0.00311 1.09052 A5 1.39455 -0.00018 0.00000 -0.01087 -0.01083 1.38372 A6 2.10301 -0.00003 0.00000 -0.00746 -0.00783 2.09518 A7 2.09228 0.00004 0.00000 0.00203 0.00170 2.09398 A8 2.02762 -0.00017 0.00000 -0.01415 -0.01508 2.01254 A9 1.12478 -0.00024 0.00000 -0.03280 -0.03296 1.09182 A10 1.41216 -0.00031 0.00000 -0.03043 -0.03050 1.38166 A11 1.35079 -0.00019 0.00000 -0.02775 -0.02778 1.32301 A12 1.55225 -0.00008 0.00000 -0.00776 -0.00769 1.54456 A13 2.21112 0.00026 0.00000 -0.00294 -0.00301 2.20811 A14 1.99914 0.00002 0.00000 0.00343 0.00344 2.00258 A15 2.11881 -0.00008 0.00000 -0.00222 -0.00219 2.11662 A16 2.09230 0.00001 0.00000 0.00216 0.00211 2.09440 A17 2.08812 0.00003 0.00000 0.00005 0.00005 2.08817 A18 2.11256 -0.00005 0.00000 0.00262 0.00258 2.11514 A19 2.06744 0.00002 0.00000 -0.00119 -0.00120 2.06624 A20 1.76045 0.00000 0.00000 0.00712 0.00698 1.76742 A21 1.72303 0.00022 0.00000 0.01711 0.01715 1.74018 A22 1.08178 -0.00027 0.00000 -0.02588 -0.02590 1.05588 A23 2.06575 0.00001 0.00000 0.00060 0.00053 2.06628 A24 2.11668 0.00000 0.00000 -0.00165 -0.00179 2.11490 A25 2.08731 -0.00001 0.00000 0.00086 0.00106 2.08838 A26 2.19132 0.00028 0.00000 0.01736 0.01725 2.20857 A27 1.54432 -0.00010 0.00000 -0.00473 -0.00470 1.53962 A28 2.12735 -0.00013 0.00000 -0.01052 -0.01052 2.11683 A29 2.09427 -0.00005 0.00000 0.00015 0.00014 2.09440 A30 2.00093 0.00006 0.00000 0.00157 0.00128 2.00221 D1 -1.60466 0.00004 0.00000 0.01649 0.01648 -1.58819 D2 -1.99886 0.00013 0.00000 0.01780 0.01774 -1.98111 D3 1.96672 0.00007 0.00000 0.00995 0.00991 1.97664 D4 1.57253 0.00016 0.00000 0.01126 0.01118 1.58371 D5 -2.69738 0.00018 0.00000 0.00371 0.00377 -2.69360 D6 0.06436 -0.00033 0.00000 -0.05858 -0.05869 0.00567 D7 -0.00522 0.00014 0.00000 0.00987 0.00995 0.00474 D8 2.75652 -0.00038 0.00000 -0.05242 -0.05251 2.70401 D9 2.07820 -0.00017 0.00000 0.00502 0.00516 2.08336 D10 -0.14556 -0.00025 0.00000 0.01086 0.01096 -0.13459 D11 -1.96085 -0.00012 0.00000 -0.01543 -0.01525 -1.97610 D12 -1.55504 -0.00017 0.00000 -0.02492 -0.02462 -1.57966 D13 1.54712 0.00033 0.00000 0.04131 0.04100 1.58812 D14 1.95293 0.00028 0.00000 0.03182 0.03162 1.98455 D15 1.47696 0.00014 0.00000 0.00811 0.00818 1.48514 D16 -2.02862 -0.00033 0.00000 -0.05034 -0.05014 -2.07876 D17 0.09847 0.00001 0.00000 0.02141 0.02176 0.12024 D18 -2.11049 0.00002 0.00000 0.01669 0.01701 -2.09348 D19 -1.09312 -0.00005 0.00000 0.01281 0.01266 -1.08046 D20 3.07386 -0.00013 0.00000 0.00463 0.00429 3.07815 D21 0.99747 -0.00003 0.00000 0.00951 0.00926 1.00673 D22 1.96862 0.00027 0.00000 0.01320 0.01326 1.98188 D23 -0.98445 0.00031 0.00000 0.00419 0.00430 -0.98015 D24 -2.73399 0.00030 0.00000 0.01576 0.01575 -2.71824 D25 0.59613 0.00034 0.00000 0.00675 0.00678 0.60292 D26 -0.01523 0.00014 0.00000 0.02589 0.02593 0.01070 D27 -2.96829 0.00018 0.00000 0.01688 0.01696 -2.95133 D28 1.10511 -0.00032 0.00000 -0.01865 -0.01871 1.08640 D29 2.95874 -0.00005 0.00000 0.00634 0.00633 2.96507 D30 -0.00667 0.00000 0.00000 0.00742 0.00745 0.00078 D31 -1.85013 -0.00028 0.00000 -0.02768 -0.02770 -1.87783 D32 0.00350 -0.00002 0.00000 -0.00269 -0.00265 0.00085 D33 -2.96191 0.00004 0.00000 -0.00161 -0.00153 -2.96344 D34 -0.49030 -0.00001 0.00000 -0.01152 -0.01150 -0.50180 D35 -2.06350 -0.00029 0.00000 -0.02932 -0.02917 -2.09267 D36 1.46483 0.00005 0.00000 -0.00277 -0.00271 1.46212 D37 1.00704 -0.00018 0.00000 -0.01804 -0.01811 0.98893 D38 -0.56615 -0.00046 0.00000 -0.03585 -0.03579 -0.60194 D39 2.96217 -0.00012 0.00000 -0.00930 -0.00932 2.95285 D40 -1.95623 -0.00013 0.00000 -0.01692 -0.01692 -1.97315 D41 2.75376 -0.00041 0.00000 -0.03473 -0.03459 2.71917 D42 -0.00110 -0.00007 0.00000 -0.00818 -0.00813 -0.00923 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.083963 0.001800 NO RMS Displacement 0.020066 0.001200 NO Predicted change in Energy=-3.957005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269174 0.715117 -2.160802 2 1 0 0.652980 1.268901 -2.389052 3 1 0 -1.204475 1.267084 -2.336382 4 6 0 -0.268292 -0.667606 -2.179218 5 1 0 -1.201542 -1.216404 -2.373791 6 1 0 0.656237 -1.213287 -2.416965 7 6 0 -0.229266 1.411144 -0.158932 8 1 0 -1.260626 1.046782 -0.035963 9 1 0 -0.139176 2.496832 -0.302752 10 6 0 0.848807 0.684375 0.308852 11 1 0 1.792875 1.200940 0.545432 12 6 0 0.842853 -0.712971 0.289311 13 1 0 1.782233 -1.244021 0.512030 14 6 0 -0.241144 -1.416889 -0.199416 15 1 0 -1.269427 -1.046825 -0.067855 16 1 0 -0.160852 -2.499140 -0.372245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099611 0.000000 3 H 1.100129 1.858202 0.000000 4 C 1.382845 2.154724 2.155032 0.000000 5 H 2.155329 3.101005 2.483771 1.099997 0.000000 6 H 2.154239 2.482348 3.101771 1.099566 1.858283 7 C 2.119795 2.402504 2.390204 2.899014 3.571404 8 H 2.368104 3.041093 2.311625 2.918457 3.254372 9 H 2.577549 2.547150 2.604379 3.681231 4.382459 10 C 2.711092 2.767436 3.398937 3.044052 3.874721 11 H 3.436826 3.148837 4.158525 3.894045 4.830315 12 C 3.046160 3.337289 3.873814 2.707459 3.394865 13 H 3.897502 4.000783 4.831099 3.432160 4.151101 14 C 2.897113 3.578747 3.563472 2.117021 2.385469 15 H 2.912966 3.800815 3.241081 2.367262 2.313158 16 H 3.679961 4.350628 4.373948 2.575113 2.595116 6 7 8 9 10 6 H 0.000000 7 C 3.573579 0.000000 8 H 3.801506 1.100720 0.000000 9 H 4.343681 1.098872 1.852423 0.000000 10 C 3.326903 1.381758 2.167935 2.152944 0.000000 11 H 3.987008 2.151596 3.112178 2.476202 1.101850 12 C 2.758454 2.421203 2.761731 3.408483 1.397496 13 H 3.138124 3.397972 3.847994 4.283650 2.152040 14 C 2.400889 2.828347 2.671279 3.916412 2.421082 15 H 3.042073 2.670551 2.093869 3.726950 2.761500 16 H 2.549888 3.916695 3.727754 4.996502 3.408529 11 12 13 14 15 11 H 0.000000 12 C 2.152021 0.000000 13 H 2.445211 1.101840 0.000000 14 C 3.397802 1.381812 2.151765 0.000000 15 H 3.847891 2.168123 3.112520 1.100737 0.000000 16 H 4.283663 2.153016 2.476459 1.098901 1.852244 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 1.454954 -0.694037 -0.250207 2 1 0 1.302147 -1.247091 -1.188251 3 1 0 1.996367 -1.241748 0.535393 4 6 0 1.454946 0.688802 -0.254545 5 1 0 1.999784 1.241997 0.524634 6 1 0 1.296748 1.235241 -1.195515 7 6 0 -0.387484 -1.414261 0.511521 8 1 0 -0.092262 -1.049100 1.507054 9 1 0 -0.278697 -2.498333 0.368443 10 6 0 -1.255878 -0.695607 -0.287655 11 1 0 -1.843928 -1.217102 -1.059869 12 6 0 -1.252297 0.701883 -0.286137 13 1 0 -1.838296 1.228101 -1.056690 14 6 0 -0.379446 1.414074 0.514064 15 1 0 -0.084548 1.044754 1.508176 16 1 0 -0.266078 2.498150 0.374378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755985 3.8628126 2.4563737 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 142.2214041688 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997059 -0.001844 0.000361 0.076612 Ang= -8.79 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(RAM1) = 0.111657620382 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 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=3.61D-01 Max=3.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.74D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.58D-04 Max=8.23D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.39D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.47D-07 Max=2.45D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.52D-08 Max=7.04D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.77D-09 Max=1.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.69 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. Calling FoFJK, ICntrl= 100127 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 -0.000039439 0.000110159 0.000038150 2 1 0.000007637 0.000000859 0.000041120 3 1 -0.000036448 0.000006132 -0.000155710 4 6 0.000060322 -0.000035797 0.000018258 5 1 -0.000150069 -0.000011325 -0.000214272 6 1 0.000028026 -0.000052246 -0.000190621 7 6 0.000007429 0.000027524 -0.000066220 8 1 -0.000016304 -0.000001224 0.000080204 9 1 -0.000000767 0.000006287 -0.000010731 10 6 0.000080841 -0.000028041 0.000036515 11 1 -0.000010241 0.000004968 0.000035291 12 6 0.000076636 0.000091211 0.000153869 13 1 -0.000022058 -0.000015230 0.000028351 14 6 0.000013457 -0.000096873 0.000066472 15 1 -0.000023863 0.000010195 0.000139323 16 1 0.000024842 -0.000016599 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214272 RMS 0.000072544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147463 RMS 0.000036214 Search for a saddle point. Step number 12 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13390 0.00278 0.00701 0.00914 0.01001 Eigenvalues --- 0.01134 0.01323 0.01730 0.01942 0.02109 Eigenvalues --- 0.02287 0.02660 0.02732 0.03475 0.03693 Eigenvalues --- 0.04702 0.05262 0.05628 0.07616 0.08034 Eigenvalues --- 0.08443 0.08757 0.08857 0.09086 0.10936 Eigenvalues --- 0.11557 0.13024 0.13942 0.29866 0.31100 Eigenvalues --- 0.33141 0.33545 0.34260 0.35562 0.36102 Eigenvalues --- 0.36337 0.36647 0.37072 0.44868 0.61228 Eigenvalues --- 0.62918 0.73146 Eigenvectors required to have negative eigenvalues: R4 D8 R10 R8 D16 1 0.33990 0.26518 0.24744 0.24566 0.24512 A4 D25 D24 A5 R3 1 0.24233 -0.19738 -0.18660 0.18612 -0.18542 RFO step: Lambda0=3.937344895D-11 Lambda=-5.93029583D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344252 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.00000 0.00000 0.00005 0.00005 2.07801 R2 2.07894 0.00000 0.00000 0.00017 0.00017 2.07911 R3 2.61320 0.00011 0.00000 0.00013 0.00013 2.61333 R4 4.51683 0.00005 0.00000 0.00122 0.00122 4.51806 R5 4.36834 0.00005 0.00000 0.00770 0.00770 4.37604 R6 2.07869 0.00009 0.00000 0.00041 0.00041 2.07911 R7 2.07788 0.00007 0.00000 0.00013 0.00014 2.07802 R8 4.50788 0.00013 0.00000 0.01007 0.01006 4.51795 R9 4.37124 0.00012 0.00000 0.00482 0.00482 4.37606 R10 5.21272 0.00015 0.00000 0.01240 0.01240 5.22512 R11 2.08006 0.00003 0.00000 0.00009 0.00009 2.08015 R12 2.07657 0.00001 0.00000 0.00003 0.00003 2.07659 R13 2.61114 0.00009 0.00000 0.00019 0.00019 2.61134 R14 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R15 2.64088 0.00002 0.00000 -0.00003 -0.00003 2.64085 R16 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R17 2.61125 0.00009 0.00000 0.00009 0.00009 2.61134 R18 2.08009 0.00003 0.00000 0.00006 0.00006 2.08015 R19 2.07662 0.00002 0.00000 -0.00003 -0.00003 2.07659 A1 2.01215 0.00000 0.00000 -0.00015 -0.00015 2.01199 A2 2.09471 0.00000 0.00000 -0.00016 -0.00016 2.09455 A3 2.09451 0.00000 0.00000 -0.00027 -0.00028 2.09424 A4 1.09052 -0.00004 0.00000 -0.00100 -0.00100 1.08952 A5 1.38372 -0.00003 0.00000 -0.00285 -0.00286 1.38086 A6 2.09518 -0.00001 0.00000 -0.00093 -0.00093 2.09425 A7 2.09398 0.00001 0.00000 0.00056 0.00057 2.09455 A8 2.01254 0.00000 0.00000 -0.00054 -0.00055 2.01199 A9 1.09182 0.00000 0.00000 -0.00227 -0.00228 1.08954 A10 1.38166 0.00000 0.00000 -0.00080 -0.00081 1.38085 A11 1.32301 0.00000 0.00000 -0.00203 -0.00203 1.32098 A12 1.54456 -0.00002 0.00000 -0.00268 -0.00267 1.54189 A13 2.20811 0.00004 0.00000 0.00082 0.00081 2.20892 A14 2.00258 0.00000 0.00000 0.00007 0.00007 2.00265 A15 2.11662 -0.00001 0.00000 -0.00047 -0.00047 2.11615 A16 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A17 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A18 2.11514 -0.00001 0.00000 -0.00008 -0.00008 2.11506 A19 2.06624 0.00001 0.00000 0.00011 0.00011 2.06635 A20 1.76742 -0.00001 0.00000 0.00091 0.00091 1.76833 A21 1.74018 0.00001 0.00000 0.00251 0.00251 1.74269 A22 1.05588 0.00000 0.00000 -0.00320 -0.00320 1.05268 A23 2.06628 0.00000 0.00000 0.00007 0.00007 2.06635 A24 2.11490 0.00002 0.00000 0.00017 0.00017 2.11507 A25 2.08838 -0.00002 0.00000 -0.00018 -0.00017 2.08820 A26 2.20857 -0.00001 0.00000 0.00037 0.00036 2.20893 A27 1.53962 0.00003 0.00000 0.00221 0.00221 1.54183 A28 2.11683 0.00000 0.00000 -0.00068 -0.00068 2.11615 A29 2.09440 -0.00001 0.00000 -0.00002 -0.00002 2.09438 A30 2.00221 0.00001 0.00000 0.00044 0.00043 2.00264 D1 -1.58819 0.00001 0.00000 -0.00061 -0.00062 -1.58881 D2 -1.98111 0.00001 0.00000 -0.00194 -0.00194 -1.98305 D3 1.97664 0.00002 0.00000 0.00086 0.00085 1.97749 D4 1.58371 0.00001 0.00000 -0.00046 -0.00047 1.58325 D5 -2.69360 -0.00003 0.00000 -0.00316 -0.00316 -2.69676 D6 0.00567 -0.00003 0.00000 -0.00563 -0.00563 0.00004 D7 0.00474 -0.00003 0.00000 -0.00470 -0.00470 0.00003 D8 2.70401 -0.00003 0.00000 -0.00718 -0.00717 2.69684 D9 2.08336 -0.00001 0.00000 0.00452 0.00453 2.08788 D10 -0.13459 -0.00001 0.00000 0.00655 0.00656 -0.12804 D11 -1.97610 0.00000 0.00000 -0.00138 -0.00137 -1.97747 D12 -1.57966 -0.00001 0.00000 -0.00353 -0.00353 -1.58318 D13 1.58812 0.00000 0.00000 0.00071 0.00071 1.58883 D14 1.98455 -0.00001 0.00000 -0.00144 -0.00144 1.98311 D15 1.48514 0.00000 0.00000 -0.00098 -0.00098 1.48416 D16 -2.07876 0.00000 0.00000 -0.00346 -0.00345 -2.08221 D17 0.12024 0.00001 0.00000 0.00764 0.00765 0.12788 D18 -2.09348 0.00001 0.00000 0.00548 0.00549 -2.08799 D19 -1.08046 -0.00001 0.00000 0.00494 0.00494 -1.07552 D20 3.07815 -0.00001 0.00000 0.00371 0.00371 3.08187 D21 1.00673 0.00001 0.00000 0.00493 0.00494 1.01167 D22 1.98188 0.00000 0.00000 -0.00289 -0.00289 1.97899 D23 -0.98015 0.00001 0.00000 -0.00335 -0.00334 -0.98349 D24 -2.71824 0.00003 0.00000 0.00172 0.00172 -2.71651 D25 0.60292 0.00003 0.00000 0.00127 0.00127 0.60419 D26 0.01070 0.00000 0.00000 0.00053 0.00053 0.01123 D27 -2.95133 0.00000 0.00000 0.00008 0.00008 -2.95125 D28 1.08640 -0.00002 0.00000 -0.00401 -0.00402 1.08238 D29 2.96507 -0.00001 0.00000 -0.00040 -0.00040 2.96467 D30 0.00078 -0.00001 0.00000 -0.00077 -0.00077 0.00001 D31 -1.87783 -0.00002 0.00000 -0.00445 -0.00445 -1.88228 D32 0.00085 -0.00001 0.00000 -0.00084 -0.00084 0.00001 D33 -2.96344 -0.00001 0.00000 -0.00121 -0.00121 -2.96465 D34 -0.50180 -0.00001 0.00000 -0.00436 -0.00435 -0.50615 D35 -2.09267 0.00001 0.00000 -0.00125 -0.00125 -2.09391 D36 1.46212 0.00001 0.00000 -0.00060 -0.00060 1.46153 D37 0.98893 -0.00003 0.00000 -0.00534 -0.00535 0.98359 D38 -0.60194 -0.00002 0.00000 -0.00224 -0.00224 -0.60418 D39 2.95285 -0.00001 0.00000 -0.00158 -0.00159 2.95126 D40 -1.97315 -0.00003 0.00000 -0.00575 -0.00575 -1.97890 D41 2.71917 -0.00002 0.00000 -0.00264 -0.00264 2.71652 D42 -0.00923 -0.00002 0.00000 -0.00199 -0.00199 -0.01122 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011801 0.001800 NO RMS Displacement 0.003446 0.001200 NO Predicted change in Energy=-2.965124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267479 0.715399 -2.161123 2 1 0 0.657346 1.265805 -2.386854 3 1 0 -1.200270 1.270660 -2.340186 4 6 0 -0.271583 -0.667376 -2.180267 5 1 0 -1.207626 -1.211929 -2.374588 6 1 0 0.649992 -1.216796 -2.421192 7 6 0 -0.230272 1.410453 -0.159421 8 1 0 -1.261247 1.044908 -0.036325 9 1 0 -0.141364 2.496234 -0.303392 10 6 0 0.848258 0.685105 0.309813 11 1 0 1.791248 1.202954 0.547847 12 6 0 0.844031 -0.712232 0.290464 13 1 0 1.783850 -1.242166 0.513996 14 6 0 -0.238822 -1.417774 -0.198595 15 1 0 -1.267579 -1.049544 -0.065356 16 1 0 -0.156473 -2.499671 -0.372570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099636 0.000000 3 H 1.100217 1.858208 0.000000 4 C 1.382914 2.154709 2.154998 0.000000 5 H 2.155003 3.101199 2.482838 1.100217 0.000000 6 H 2.154708 2.482849 3.101205 1.099639 1.858209 7 C 2.119268 2.402134 2.390852 2.898775 3.569183 8 H 2.368738 3.042167 2.315698 2.916820 3.250178 9 H 2.576518 2.548079 2.602276 3.680767 4.379182 10 C 2.711331 2.765081 3.400270 3.046925 3.877036 11 H 3.437234 3.146769 4.158665 3.898205 4.833790 12 C 3.046944 3.333993 3.877028 2.711295 3.400220 13 H 3.898240 3.996731 4.833800 3.437185 4.158577 14 C 2.898753 3.576756 3.569100 2.119244 2.390795 15 H 2.916756 3.802042 3.250035 2.368736 2.315710 16 H 3.680750 4.347234 4.379089 2.576495 2.602168 6 7 8 9 10 6 H 0.000000 7 C 3.576718 0.000000 8 H 3.802070 1.100766 0.000000 9 H 4.347173 1.098886 1.852514 0.000000 10 C 3.333906 1.381860 2.167783 2.153034 0.000000 11 H 3.996604 2.151703 3.111906 2.476321 1.101842 12 C 2.765017 2.421222 2.761617 3.408507 1.397478 13 H 3.146682 3.398024 3.847880 4.283713 2.152068 14 C 2.402150 2.828511 2.671420 3.916622 2.421223 15 H 3.042206 2.671411 2.094663 3.727943 2.761616 16 H 2.548138 3.916625 3.727952 4.996406 3.408509 11 12 13 14 15 11 H 0.000000 12 C 2.152069 0.000000 13 H 2.445365 1.101842 0.000000 14 C 3.398024 1.381860 2.151703 0.000000 15 H 3.847880 2.167783 3.111908 1.100767 0.000000 16 H 4.283715 2.153035 2.476323 1.098886 1.852513 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 1.455991 -0.691498 -0.252055 2 1 0 1.300720 -1.241501 -1.191516 3 1 0 2.000762 -1.241433 0.529786 4 6 0 1.456007 0.691416 -0.252107 5 1 0 2.000813 1.241406 0.529669 6 1 0 1.300713 1.241348 -1.191610 7 6 0 -0.383771 -1.414253 0.512271 8 1 0 -0.089432 -1.047355 1.507477 9 1 0 -0.272321 -2.498202 0.370198 10 6 0 -1.255109 -0.698694 -0.286656 11 1 0 -1.843125 -1.222607 -1.057246 12 6 0 -1.255058 0.698783 -0.286637 13 1 0 -1.843043 1.222758 -1.057209 14 6 0 -0.383661 1.414258 0.512300 15 1 0 -0.089331 1.047308 1.507491 16 1 0 -0.272141 2.498204 0.370264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764108 3.8583443 2.4541382 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 142.1996057092 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 0.000002 -0.001012 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(RAM1) = 0.111654645042 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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. Calling FoFJK, ICntrl= 100127 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 0.000000458 0.000001590 0.000000958 2 1 -0.000000022 -0.000000133 -0.000000330 3 1 -0.000000036 0.000000222 -0.000000382 4 6 0.000001960 -0.000002398 0.000000416 5 1 -0.000001010 0.000000105 -0.000001609 6 1 -0.000001705 0.000000847 -0.000000353 7 6 -0.000001140 0.000000415 -0.000001683 8 1 0.000000060 0.000000038 0.000000618 9 1 -0.000000036 0.000000066 0.000000157 10 6 0.000000646 -0.000001364 0.000000264 11 1 -0.000000117 0.000000016 0.000000159 12 6 0.000001904 0.000001831 0.000001605 13 1 -0.000000098 -0.000000147 0.000000153 14 6 -0.000001415 -0.000000585 -0.000001247 15 1 0.000000298 -0.000000194 0.000000909 16 1 0.000000255 -0.000000310 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001728 RMS 0.000000394 Search for a saddle point. Step number 13 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13399 0.00276 0.00697 0.00912 0.01001 Eigenvalues --- 0.01133 0.01323 0.01724 0.01940 0.02107 Eigenvalues --- 0.02284 0.02660 0.02731 0.03478 0.03694 Eigenvalues --- 0.04704 0.05255 0.05632 0.07614 0.08027 Eigenvalues --- 0.08442 0.08751 0.08850 0.09081 0.10920 Eigenvalues --- 0.11557 0.13021 0.13935 0.29855 0.31076 Eigenvalues --- 0.33143 0.33538 0.34251 0.35561 0.36101 Eigenvalues --- 0.36335 0.36644 0.37064 0.44853 0.61224 Eigenvalues --- 0.62895 0.73124 Eigenvectors required to have negative eigenvalues: R4 D8 R10 R8 D16 1 0.34058 0.26596 0.24722 0.24613 0.24456 A4 D25 D24 A5 R3 1 0.24268 -0.19727 -0.18660 0.18616 -0.18540 RFO step: Lambda0=1.663362503D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R4 4.51806 0.00000 0.00000 -0.00002 -0.00002 4.51803 R5 4.37604 0.00000 0.00000 0.00004 0.00004 4.37608 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R8 4.51795 0.00000 0.00000 0.00008 0.00008 4.51803 R9 4.37606 0.00000 0.00000 0.00002 0.00002 4.37608 R10 5.22512 0.00000 0.00000 0.00008 0.00008 5.22521 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R13 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R18 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A2 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A3 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A4 1.08952 0.00000 0.00000 0.00001 0.00001 1.08952 A5 1.38086 0.00000 0.00000 -0.00001 -0.00001 1.38085 A6 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A7 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A8 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A9 1.08954 0.00000 0.00000 -0.00002 -0.00002 1.08952 A10 1.38085 0.00000 0.00000 0.00000 0.00000 1.38085 A11 1.32098 0.00000 0.00000 -0.00001 -0.00001 1.32097 A12 1.54189 0.00000 0.00000 -0.00002 -0.00002 1.54186 A13 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A14 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A15 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A16 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A17 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A18 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A19 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A20 1.76833 0.00000 0.00000 0.00001 0.00001 1.76834 A21 1.74269 0.00000 0.00000 0.00002 0.00002 1.74271 A22 1.05268 0.00000 0.00000 -0.00003 -0.00003 1.05265 A23 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A24 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A25 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A26 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A27 1.54183 0.00000 0.00000 0.00003 0.00003 1.54186 A28 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A29 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A30 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 D1 -1.58881 0.00000 0.00000 -0.00001 -0.00001 -1.58882 D2 -1.98305 0.00000 0.00000 -0.00003 -0.00003 -1.98308 D3 1.97749 0.00000 0.00000 -0.00001 -0.00001 1.97748 D4 1.58325 0.00000 0.00000 -0.00003 -0.00003 1.58322 D5 -2.69676 0.00000 0.00000 -0.00003 -0.00003 -2.69679 D6 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.69684 0.00000 0.00000 -0.00004 -0.00004 2.69679 D9 2.08788 0.00000 0.00000 0.00005 0.00005 2.08794 D10 -0.12804 0.00000 0.00000 0.00007 0.00007 -0.12796 D11 -1.97747 0.00000 0.00000 -0.00001 -0.00001 -1.97748 D12 -1.58318 0.00000 0.00000 -0.00004 -0.00004 -1.58322 D13 1.58883 0.00000 0.00000 -0.00001 -0.00001 1.58882 D14 1.98311 0.00000 0.00000 -0.00003 -0.00003 1.98308 D15 1.48416 0.00000 0.00000 -0.00002 -0.00002 1.48415 D16 -2.08221 0.00000 0.00000 -0.00002 -0.00002 -2.08223 D17 0.12788 0.00000 0.00000 0.00008 0.00008 0.12796 D18 -2.08799 0.00000 0.00000 0.00006 0.00006 -2.08794 D19 -1.07552 0.00000 0.00000 0.00006 0.00006 -1.07546 D20 3.08187 0.00000 0.00000 0.00005 0.00005 3.08191 D21 1.01167 0.00000 0.00000 0.00006 0.00006 1.01172 D22 1.97899 0.00000 0.00000 -0.00004 -0.00004 1.97895 D23 -0.98349 0.00000 0.00000 -0.00004 -0.00004 -0.98353 D24 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D25 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D26 0.01123 0.00000 0.00000 -0.00001 -0.00001 0.01123 D27 -2.95125 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D28 1.08238 0.00000 0.00000 -0.00004 -0.00004 1.08235 D29 2.96467 0.00000 0.00000 -0.00001 -0.00001 2.96467 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -1.88228 0.00000 0.00000 -0.00004 -0.00004 -1.88232 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -2.96465 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D34 -0.50615 0.00000 0.00000 -0.00005 -0.00005 -0.50620 D35 -2.09391 0.00000 0.00000 -0.00001 -0.00001 -2.09392 D36 1.46153 0.00000 0.00000 0.00000 0.00000 1.46152 D37 0.98359 0.00000 0.00000 -0.00005 -0.00005 0.98353 D38 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D39 2.95126 0.00000 0.00000 -0.00001 -0.00001 2.95126 D40 -1.97890 0.00000 0.00000 -0.00005 -0.00005 -1.97895 D41 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D42 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.524076D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(3,7) 2.3909 -DE/DX = 0.0 ! ! R5 R(3,8) 2.3157 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3908 -DE/DX = 0.0 ! ! R9 R(5,15) 2.3157 -DE/DX = 0.0 ! ! R10 R(6,12) 2.765 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R14 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2788 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0091 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.991 -DE/DX = 0.0 ! ! A4 A(1,3,7) 62.4246 -DE/DX = 0.0 ! ! A5 A(1,3,8) 79.1175 -DE/DX = 0.0 ! ! A6 A(1,4,5) 119.9915 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.0088 -DE/DX = 0.0 ! ! A8 A(5,4,6) 115.2787 -DE/DX = 0.0 ! ! A9 A(4,5,14) 62.4261 -DE/DX = 0.0 ! ! A10 A(4,5,15) 79.1168 -DE/DX = 0.0 ! ! A11 A(4,6,12) 75.6864 -DE/DX = 0.0 ! ! A12 A(3,7,9) 88.3437 -DE/DX = 0.0 ! ! A13 A(3,7,10) 126.562 -DE/DX = 0.0 ! ! A14 A(8,7,9) 114.7431 -DE/DX = 0.0 ! ! A15 A(8,7,10) 121.2465 -DE/DX = 0.0 ! ! A16 A(9,7,10) 119.9992 -DE/DX = 0.0 ! ! A17 A(7,10,11) 119.6452 -DE/DX = 0.0 ! ! A18 A(7,10,12) 121.1843 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.393 -DE/DX = 0.0 ! ! A20 A(6,12,10) 101.318 -DE/DX = 0.0 ! ! A21 A(6,12,13) 99.8488 -DE/DX = 0.0 ! ! A22 A(6,12,14) 60.3141 -DE/DX = 0.0 ! ! A23 A(10,12,13) 118.3929 -DE/DX = 0.0 ! ! A24 A(10,12,14) 121.1843 -DE/DX = 0.0 ! ! A25 A(13,12,14) 119.6452 -DE/DX = 0.0 ! ! A26 A(5,14,12) 126.5623 -DE/DX = 0.0 ! ! A27 A(5,14,16) 88.3404 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.2465 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.9993 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.743 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -91.0318 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -113.6203 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 113.3018 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) 90.7133 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -154.5132 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.002 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 154.5173 -DE/DX = 0.0 ! ! D9 D(1,3,7,9) 119.627 -DE/DX = 0.0 ! ! D10 D(1,3,7,10) -7.336 -DE/DX = 0.0 ! ! D11 D(1,4,5,14) -113.3005 -DE/DX = 0.0 ! ! D12 D(1,4,5,15) -90.7098 -DE/DX = 0.0 ! ! D13 D(6,4,5,14) 91.0332 -DE/DX = 0.0 ! ! D14 D(6,4,5,15) 113.6239 -DE/DX = 0.0 ! ! D15 D(1,4,6,12) 85.0363 -DE/DX = 0.0 ! ! D16 D(5,4,6,12) -119.3019 -DE/DX = 0.0 ! ! D17 D(4,5,14,12) 7.3272 -DE/DX = 0.0 ! ! D18 D(4,5,14,16) -119.6332 -DE/DX = 0.0 ! ! D19 D(4,6,12,10) -61.6227 -DE/DX = 0.0 ! ! D20 D(4,6,12,13) 176.5779 -DE/DX = 0.0 ! ! D21 D(4,6,12,14) 57.9641 -DE/DX = 0.0 ! ! D22 D(3,7,10,11) 113.3879 -DE/DX = 0.0 ! ! D23 D(3,7,10,12) -56.3499 -DE/DX = 0.0 ! ! D24 D(8,7,10,11) -155.6448 -DE/DX = 0.0 ! ! D25 D(8,7,10,12) 34.6175 -DE/DX = 0.0 ! ! D26 D(9,7,10,11) 0.6437 -DE/DX = 0.0 ! ! D27 D(9,7,10,12) -169.0941 -DE/DX = 0.0 ! ! D28 D(7,10,12,6) 62.0159 -DE/DX = 0.0 ! ! D29 D(7,10,12,13) 169.8632 -DE/DX = 0.0 ! ! D30 D(7,10,12,14) 0.0005 -DE/DX = 0.0 ! ! D31 D(11,10,12,6) -107.8468 -DE/DX = 0.0 ! ! D32 D(11,10,12,13) 0.0005 -DE/DX = 0.0 ! ! D33 D(11,10,12,14) -169.8622 -DE/DX = 0.0 ! ! D34 D(6,12,14,5) -29.0003 -DE/DX = 0.0 ! ! D35 D(6,12,14,15) -119.9725 -DE/DX = 0.0 ! ! D36 D(6,12,14,16) 83.7392 -DE/DX = 0.0 ! ! D37 D(10,12,14,5) 56.3553 -DE/DX = 0.0 ! ! D38 D(10,12,14,15) -34.6169 -DE/DX = 0.0 ! ! D39 D(10,12,14,16) 169.0948 -DE/DX = 0.0 ! ! D40 D(13,12,14,5) -113.3824 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 155.6454 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -0.6429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267479 0.715399 -2.161123 2 1 0 0.657346 1.265805 -2.386854 3 1 0 -1.200270 1.270660 -2.340186 4 6 0 -0.271583 -0.667376 -2.180267 5 1 0 -1.207626 -1.211929 -2.374588 6 1 0 0.649992 -1.216796 -2.421192 7 6 0 -0.230272 1.410453 -0.159421 8 1 0 -1.261247 1.044908 -0.036325 9 1 0 -0.141364 2.496234 -0.303392 10 6 0 0.848258 0.685105 0.309813 11 1 0 1.791248 1.202954 0.547847 12 6 0 0.844031 -0.712232 0.290464 13 1 0 1.783850 -1.242166 0.513996 14 6 0 -0.238822 -1.417774 -0.198595 15 1 0 -1.267579 -1.049544 -0.065356 16 1 0 -0.156473 -2.499671 -0.372570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099636 0.000000 3 H 1.100217 1.858208 0.000000 4 C 1.382914 2.154709 2.154998 0.000000 5 H 2.155003 3.101199 2.482838 1.100217 0.000000 6 H 2.154708 2.482849 3.101205 1.099639 1.858209 7 C 2.119268 2.402134 2.390852 2.898775 3.569183 8 H 2.368738 3.042167 2.315698 2.916820 3.250178 9 H 2.576518 2.548079 2.602276 3.680767 4.379182 10 C 2.711331 2.765081 3.400270 3.046925 3.877036 11 H 3.437234 3.146769 4.158665 3.898205 4.833790 12 C 3.046944 3.333993 3.877028 2.711295 3.400220 13 H 3.898240 3.996731 4.833800 3.437185 4.158577 14 C 2.898753 3.576756 3.569100 2.119244 2.390795 15 H 2.916756 3.802042 3.250035 2.368736 2.315710 16 H 3.680750 4.347234 4.379089 2.576495 2.602168 6 7 8 9 10 6 H 0.000000 7 C 3.576718 0.000000 8 H 3.802070 1.100766 0.000000 9 H 4.347173 1.098886 1.852514 0.000000 10 C 3.333906 1.381860 2.167783 2.153034 0.000000 11 H 3.996604 2.151703 3.111906 2.476321 1.101842 12 C 2.765017 2.421222 2.761617 3.408507 1.397478 13 H 3.146682 3.398024 3.847880 4.283713 2.152068 14 C 2.402150 2.828511 2.671420 3.916622 2.421223 15 H 3.042206 2.671411 2.094663 3.727943 2.761616 16 H 2.548138 3.916625 3.727952 4.996406 3.408509 11 12 13 14 15 11 H 0.000000 12 C 2.152069 0.000000 13 H 2.445365 1.101842 0.000000 14 C 3.398024 1.381860 2.151703 0.000000 15 H 3.847880 2.167783 3.111908 1.100767 0.000000 16 H 4.283715 2.153035 2.476323 1.098886 1.852513 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 1.455991 -0.691498 -0.252055 2 1 0 1.300720 -1.241501 -1.191516 3 1 0 2.000762 -1.241433 0.529786 4 6 0 1.456007 0.691416 -0.252107 5 1 0 2.000813 1.241406 0.529669 6 1 0 1.300713 1.241348 -1.191610 7 6 0 -0.383771 -1.414253 0.512271 8 1 0 -0.089432 -1.047355 1.507477 9 1 0 -0.272321 -2.498202 0.370198 10 6 0 -1.255109 -0.698694 -0.286656 11 1 0 -1.843125 -1.222607 -1.057246 12 6 0 -1.255058 0.698783 -0.286637 13 1 0 -1.843043 1.222758 -1.057209 14 6 0 -0.383661 1.414258 0.512300 15 1 0 -0.089331 1.047308 1.507491 16 1 0 -0.272141 2.498204 0.370264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764108 3.8583443 2.4541382 ********************************************************************** 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 C 0.000000 4.169137 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.212141 2 H 0.108005 3 H 0.104620 4 C -0.212136 5 H 0.104623 6 H 0.108004 7 C -0.169139 8 H 0.109929 9 H 0.102384 10 C -0.165123 11 H 0.121461 12 C -0.165122 13 H 0.121460 14 C -0.169137 15 H 0.109928 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000484 4 C 0.000490 7 C 0.043174 10 C -0.043662 12 C -0.043662 14 C 0.043176 APT charges: 1 1 C -0.129080 2 H 0.052434 3 H 0.064622 4 C -0.129073 5 H 0.064626 6 H 0.052430 7 C -0.032818 8 H 0.044898 9 H 0.067332 10 C -0.168940 11 H 0.101528 12 C -0.168941 13 H 0.101528 14 C -0.032817 15 H 0.044898 16 H 0.067333 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012024 4 C -0.012016 7 C 0.079413 10 C -0.067412 12 C -0.067413 14 C 0.079414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996057092D+02 E-N=-2.403668803903D+02 KE=-2.140087525453D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.363 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2355 -1.7633 -0.0821 -0.0032 0.0171 1.7808 Low frequencies --- 2.1087 147.2406 246.6319 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288580 1.4055593 1.2374329 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 -- -956.2355 147.2406 246.6319 Red. masses -- 6.2257 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6242 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 7 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 9 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 11 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 16 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3907 389.6292 422.1036 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 2 1 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 3 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 5 1 0.03 -0.01 0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 6 1 0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 -0.02 7 6 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 8 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 9 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.09 0.01 0.07 10 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 11 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 13 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 16 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 506.0014 629.6326 685.4486 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5526 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 8 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 11 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 13 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 15 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 16 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4853 816.7614 876.3370 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2721 0.3664 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 0.01 0.00 0.02 2 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 3 1 0.00 0.02 0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 4 6 -0.02 0.00 0.02 0.04 0.01 -0.02 0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 6 1 0.01 0.01 0.02 0.04 -0.02 -0.03 0.09 -0.42 -0.26 7 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.25 0.14 -0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 9 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 6 0.05 0.00 -0.04 0.07 0.02 -0.02 0.01 0.00 0.00 11 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 0.01 0.00 0.00 13 1 -0.31 0.03 0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 16 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1947 923.2277 938.4664 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2561 29.2449 0.9498 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 -0.02 0.00 -0.05 2 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 3 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 5 1 0.29 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 6 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 7 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 8 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.02 9 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 10 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 11 1 -0.08 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 1 -0.08 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 14 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 16 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3557 992.5146 1046.3917 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4786 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 1 0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 3 1 0.01 0.02 0.00 -0.12 -0.03 0.06 -0.32 -0.07 0.17 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 5 1 -0.01 0.02 0.00 -0.12 0.03 0.06 0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 7 6 0.02 0.01 -0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 8 1 0.17 0.02 -0.07 0.29 -0.29 0.06 0.36 0.10 -0.15 9 1 -0.15 -0.02 0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 10 6 -0.11 -0.02 0.08 0.03 0.03 -0.02 0.01 0.00 0.00 11 1 0.49 0.05 -0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 12 6 0.11 -0.02 -0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 1 -0.49 0.05 0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 14 6 -0.02 0.01 0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 15 1 -0.17 0.02 0.07 0.29 0.29 0.06 -0.36 0.10 0.15 16 1 0.15 -0.02 -0.06 -0.26 -0.11 -0.42 -0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5069 1100.6229 1101.1112 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1024 35.2533 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 2 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 0.30 0.04 -0.07 3 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 0.27 0.10 -0.13 4 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 5 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 -0.28 0.10 0.13 6 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 -0.31 0.04 0.08 7 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 8 1 -0.37 0.22 -0.02 -0.34 -0.05 0.11 0.24 0.18 -0.15 9 1 0.21 -0.11 0.36 -0.27 -0.04 0.12 0.38 0.00 0.02 10 6 0.01 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 11 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 12 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 13 1 -0.01 0.21 0.02 0.01 -0.05 -0.01 0.00 0.14 0.04 14 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 15 1 0.37 0.22 0.02 -0.33 0.05 0.10 -0.24 0.19 0.15 16 1 -0.21 -0.11 -0.36 -0.26 0.04 0.12 -0.38 0.00 -0.01 22 23 24 A A A Frequencies -- 1170.6398 1208.3182 1268.0149 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 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 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 8 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 9 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 11 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 16 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6938 1370.8624 1393.0718 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 3 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 6 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 7 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 8 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 9 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 10 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 11 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 13 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6023 1484.0971 1540.6068 Red. masses -- 1.1157 1.8383 3.7962 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 3 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 8 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 9 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 11 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 12 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 14 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 15 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 16 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7235 1720.4387 3144.6587 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1908 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 2 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 3 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 4 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 5 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 6 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 7 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 8 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 9 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 10 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 14 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 15 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 16 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1871 3150.6573 3174.2001 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5812 IR Inten -- 3.0275 0.7792 7.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.06 2 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 0.05 0.22 0.33 3 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 0.28 -0.30 0.40 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 5 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 0.28 0.30 0.40 6 1 0.00 0.02 -0.02 0.02 -0.08 0.12 0.05 -0.22 0.33 7 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 8 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 0.01 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 -0.01 0.05 0.01 10 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 -0.04 -0.03 -0.05 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 -0.03 0.03 -0.04 14 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 15 1 0.16 -0.18 0.52 0.14 -0.16 0.45 0.00 0.00 0.01 16 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 -0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.5963 3183.4623 3187.2170 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2883 IR Inten -- 12.3780 42.2226 18.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 3 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 6 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 12 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 13 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8970 3197.8609 3198.5531 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1455 4.4136 40.7509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 1 -0.05 -0.17 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 3 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 4 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 5 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 6 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 7 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 8 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 9 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 16 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37930 467.75017 735.38694 X 0.99964 0.00001 0.02693 Y -0.00001 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85834 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.8 (Joules/Mol) 88.86849 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.14 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.55 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.69 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207853D-51 -51.682243 -119.002763 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527472D-64 -64.277801 -148.005105 Vib (Bot) 1 0.137821D+01 0.139317 0.320788 Vib (Bot) 2 0.792604D+00 -0.100944 -0.232432 Vib (Bot) 3 0.708634D+00 -0.149578 -0.344417 Vib (Bot) 4 0.460897D+00 -0.336397 -0.774582 Vib (Bot) 5 0.415317D+00 -0.381621 -0.878714 Vib (Bot) 6 0.323074D+00 -0.490699 -1.129875 Vib (V=0) 0.729755D+01 0.863177 1.987539 Vib (V=0) 1 0.196611D+01 0.293607 0.676056 Vib (V=0) 2 0.143713D+01 0.157497 0.362651 Vib (V=0) 3 0.136727D+01 0.135855 0.312818 Vib (V=0) 4 0.118002D+01 0.071889 0.165530 Vib (V=0) 5 0.114999D+01 0.060694 0.139754 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129760 11.811708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000458 0.000001590 0.000000958 2 1 -0.000000022 -0.000000133 -0.000000330 3 1 -0.000000036 0.000000222 -0.000000382 4 6 0.000001960 -0.000002398 0.000000416 5 1 -0.000001010 0.000000105 -0.000001609 6 1 -0.000001705 0.000000847 -0.000000353 7 6 -0.000001140 0.000000415 -0.000001683 8 1 0.000000060 0.000000038 0.000000618 9 1 -0.000000036 0.000000066 0.000000157 10 6 0.000000646 -0.000001364 0.000000264 11 1 -0.000000117 0.000000016 0.000000159 12 6 0.000001904 0.000001831 0.000001605 13 1 -0.000000098 -0.000000147 0.000000153 14 6 -0.000001415 -0.000000585 -0.000001247 15 1 0.000000298 -0.000000194 0.000000909 16 1 0.000000255 -0.000000310 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000946 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RAM1|ZDO|C6H10|ETZ13|20-Jan-2016|0 ||# opt=(calcall,ts,noeigen) freq am1 geom=connectivity||Title Card Re quired||0,1|C,-0.2674785853,0.7153992643,-2.1611233761|H,0.6573455678, 1.265804565,-2.3868541261|H,-1.2002701117,1.2706602551,-2.3401859859|C ,-0.2715825042,-0.6673757771,-2.1802671741|H,-1.2076263473,-1.21192871 79,-2.3745875283|H,0.6499919874,-1.2167958555,-2.4211924953|C,-0.23027 21362,1.4104533331,-0.1594212439|H,-1.2612470862,1.0449083159,-0.03632 50206|H,-0.141364222,2.4962335078,-0.3033916111|C,0.8482579205,0.68510 54478,0.3098134765|H,1.7912475232,1.2029537506,0.5478465773|C,0.844031 3238,-0.7122319385,0.2904639677|H,1.7838502716,-1.242165582,0.51399612 99|C,-0.2388215594,-1.4177735132,-0.198594514|H,-1.2675786827,-1.04954 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00000035,0.00000114,-0.00000042,0.00000168,-0.00000006,-0.00000004,-0. 00000062,0.00000004,-0.00000007,-0.00000016,-0.00000065,0.00000136,-0. 00000026,0.00000012,-0.00000002,-0.00000016,-0.00000190,-0.00000183,-0 .00000161,0.00000010,0.00000015,-0.00000015,0.00000142,0.00000058,0.00 000125,-0.00000030,0.00000019,-0.00000091,-0.00000025,0.00000031,-0.00 000037|||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 14:17:28 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2674785853,0.7153992643,-2.1611233761 H,0,0.6573455678,1.265804565,-2.3868541261 H,0,-1.2002701117,1.2706602551,-2.3401859859 C,0,-0.2715825042,-0.6673757771,-2.1802671741 H,0,-1.2076263473,-1.2119287179,-2.3745875283 H,0,0.6499919874,-1.2167958555,-2.4211924953 C,0,-0.2302721362,1.4104533331,-0.1594212439 H,0,-1.2612470862,1.0449083159,-0.0363250206 H,0,-0.141364222,2.4962335078,-0.3033916111 C,0,0.8482579205,0.6851054478,0.3098134765 H,0,1.7912475232,1.2029537506,0.5478465773 C,0,0.8440313238,-0.7122319385,0.2904639677 H,0,1.7838502716,-1.242165582,0.5139961299 C,0,-0.2388215594,-1.4177735132,-0.198594514 H,0,-1.2675786827,-1.0495438165,-0.0653556829 H,0,-0.1564733091,-2.499670869,-0.3725698829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(3,7) 2.3909 calculate D2E/DX2 analytically ! ! R5 R(3,8) 2.3157 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.3908 calculate D2E/DX2 analytically ! ! R9 R(5,15) 2.3157 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.765 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2788 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0091 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.991 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 62.4246 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 79.1175 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 119.9915 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.0088 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 115.2787 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 62.4261 calculate D2E/DX2 analytically ! ! A10 A(4,5,15) 79.1168 calculate D2E/DX2 analytically ! ! A11 A(4,6,12) 75.6864 calculate D2E/DX2 analytically ! ! A12 A(3,7,9) 88.3437 calculate D2E/DX2 analytically ! ! A13 A(3,7,10) 126.562 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 114.7431 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 121.2465 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 119.9992 calculate D2E/DX2 analytically ! ! A17 A(7,10,11) 119.6452 calculate D2E/DX2 analytically ! ! A18 A(7,10,12) 121.1843 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 118.393 calculate D2E/DX2 analytically ! ! A20 A(6,12,10) 101.318 calculate D2E/DX2 analytically ! ! A21 A(6,12,13) 99.8488 calculate D2E/DX2 analytically ! ! A22 A(6,12,14) 60.3141 calculate D2E/DX2 analytically ! ! A23 A(10,12,13) 118.3929 calculate D2E/DX2 analytically ! ! A24 A(10,12,14) 121.1843 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 119.6452 calculate D2E/DX2 analytically ! ! A26 A(5,14,12) 126.5623 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 88.3404 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.2465 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.9993 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.743 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) -91.0318 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -113.6203 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,7) 113.3018 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) 90.7133 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -154.5132 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.002 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 154.5173 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,9) 119.627 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,10) -7.336 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,14) -113.3005 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,15) -90.7098 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,14) 91.0332 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,15) 113.6239 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,12) 85.0363 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,12) -119.3019 calculate D2E/DX2 analytically ! ! D17 D(4,5,14,12) 7.3272 calculate D2E/DX2 analytically ! ! D18 D(4,5,14,16) -119.6332 calculate D2E/DX2 analytically ! ! D19 D(4,6,12,10) -61.6227 calculate D2E/DX2 analytically ! ! D20 D(4,6,12,13) 176.5779 calculate D2E/DX2 analytically ! ! D21 D(4,6,12,14) 57.9641 calculate D2E/DX2 analytically ! ! D22 D(3,7,10,11) 113.3879 calculate D2E/DX2 analytically ! ! D23 D(3,7,10,12) -56.3499 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,11) -155.6448 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,12) 34.6175 calculate D2E/DX2 analytically ! ! D26 D(9,7,10,11) 0.6437 calculate D2E/DX2 analytically ! ! D27 D(9,7,10,12) -169.0941 calculate D2E/DX2 analytically ! ! D28 D(7,10,12,6) 62.0159 calculate D2E/DX2 analytically ! ! D29 D(7,10,12,13) 169.8632 calculate D2E/DX2 analytically ! ! D30 D(7,10,12,14) 0.0005 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,6) -107.8468 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,13) 0.0005 calculate D2E/DX2 analytically ! ! D33 D(11,10,12,14) -169.8622 calculate D2E/DX2 analytically ! ! D34 D(6,12,14,5) -29.0003 calculate D2E/DX2 analytically ! ! D35 D(6,12,14,15) -119.9725 calculate D2E/DX2 analytically ! ! D36 D(6,12,14,16) 83.7392 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,5) 56.3553 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,15) -34.6169 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,16) 169.0948 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,5) -113.3824 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 155.6454 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -0.6429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267479 0.715399 -2.161123 2 1 0 0.657346 1.265805 -2.386854 3 1 0 -1.200270 1.270660 -2.340186 4 6 0 -0.271583 -0.667376 -2.180267 5 1 0 -1.207626 -1.211929 -2.374588 6 1 0 0.649992 -1.216796 -2.421192 7 6 0 -0.230272 1.410453 -0.159421 8 1 0 -1.261247 1.044908 -0.036325 9 1 0 -0.141364 2.496234 -0.303392 10 6 0 0.848258 0.685105 0.309813 11 1 0 1.791248 1.202954 0.547847 12 6 0 0.844031 -0.712232 0.290464 13 1 0 1.783850 -1.242166 0.513996 14 6 0 -0.238822 -1.417774 -0.198595 15 1 0 -1.267579 -1.049544 -0.065356 16 1 0 -0.156473 -2.499671 -0.372570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099636 0.000000 3 H 1.100217 1.858208 0.000000 4 C 1.382914 2.154709 2.154998 0.000000 5 H 2.155003 3.101199 2.482838 1.100217 0.000000 6 H 2.154708 2.482849 3.101205 1.099639 1.858209 7 C 2.119268 2.402134 2.390852 2.898775 3.569183 8 H 2.368738 3.042167 2.315698 2.916820 3.250178 9 H 2.576518 2.548079 2.602276 3.680767 4.379182 10 C 2.711331 2.765081 3.400270 3.046925 3.877036 11 H 3.437234 3.146769 4.158665 3.898205 4.833790 12 C 3.046944 3.333993 3.877028 2.711295 3.400220 13 H 3.898240 3.996731 4.833800 3.437185 4.158577 14 C 2.898753 3.576756 3.569100 2.119244 2.390795 15 H 2.916756 3.802042 3.250035 2.368736 2.315710 16 H 3.680750 4.347234 4.379089 2.576495 2.602168 6 7 8 9 10 6 H 0.000000 7 C 3.576718 0.000000 8 H 3.802070 1.100766 0.000000 9 H 4.347173 1.098886 1.852514 0.000000 10 C 3.333906 1.381860 2.167783 2.153034 0.000000 11 H 3.996604 2.151703 3.111906 2.476321 1.101842 12 C 2.765017 2.421222 2.761617 3.408507 1.397478 13 H 3.146682 3.398024 3.847880 4.283713 2.152068 14 C 2.402150 2.828511 2.671420 3.916622 2.421223 15 H 3.042206 2.671411 2.094663 3.727943 2.761616 16 H 2.548138 3.916625 3.727952 4.996406 3.408509 11 12 13 14 15 11 H 0.000000 12 C 2.152069 0.000000 13 H 2.445365 1.101842 0.000000 14 C 3.398024 1.381860 2.151703 0.000000 15 H 3.847880 2.167783 3.111908 1.100767 0.000000 16 H 4.283715 2.153035 2.476323 1.098886 1.852513 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 1.455991 -0.691498 -0.252055 2 1 0 1.300720 -1.241501 -1.191516 3 1 0 2.000762 -1.241433 0.529786 4 6 0 1.456007 0.691416 -0.252107 5 1 0 2.000813 1.241406 0.529669 6 1 0 1.300713 1.241348 -1.191610 7 6 0 -0.383771 -1.414253 0.512271 8 1 0 -0.089432 -1.047355 1.507477 9 1 0 -0.272321 -2.498202 0.370198 10 6 0 -1.255109 -0.698694 -0.286656 11 1 0 -1.843125 -1.222607 -1.057246 12 6 0 -1.255058 0.698783 -0.286637 13 1 0 -1.843043 1.222758 -1.057209 14 6 0 -0.383661 1.414258 0.512300 15 1 0 -0.089331 1.047308 1.507491 16 1 0 -0.272141 2.498204 0.370264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764108 3.8583443 2.4541382 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 142.1996057092 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA.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(RAM1) = 0.111654645041 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -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 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 C 0.000000 4.169137 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.212141 2 H 0.108005 3 H 0.104620 4 C -0.212136 5 H 0.104623 6 H 0.108004 7 C -0.169139 8 H 0.109929 9 H 0.102384 10 C -0.165123 11 H 0.121461 12 C -0.165122 13 H 0.121460 14 C -0.169137 15 H 0.109928 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000484 4 C 0.000490 7 C 0.043174 10 C -0.043662 12 C -0.043662 14 C 0.043176 APT charges: 1 1 C -0.129080 2 H 0.052434 3 H 0.064622 4 C -0.129073 5 H 0.064626 6 H 0.052430 7 C -0.032818 8 H 0.044898 9 H 0.067332 10 C -0.168940 11 H 0.101528 12 C -0.168941 13 H 0.101528 14 C -0.032817 15 H 0.044898 16 H 0.067333 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012024 4 C -0.012016 7 C 0.079413 10 C -0.067412 12 C -0.067413 14 C 0.079414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996057092D+02 E-N=-2.403668803925D+02 KE=-2.140087525377D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.363 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 --- -956.2355 -1.7634 -0.0821 -0.0032 0.0171 1.7807 Low frequencies --- 2.1089 147.2406 246.6319 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288581 1.4055593 1.2374330 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 -- -956.2355 147.2406 246.6319 Red. masses -- 6.2257 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6242 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 7 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 9 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 11 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 16 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3907 389.6292 422.1036 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 2 1 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 3 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 5 1 0.03 -0.01 0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 6 1 0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 -0.02 7 6 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 8 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 9 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.09 0.01 0.07 10 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 11 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 13 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 16 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 506.0014 629.6326 685.4486 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5526 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 8 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 11 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 13 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 15 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 16 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4853 816.7614 876.3370 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2721 0.3664 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 0.01 0.00 0.02 2 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 3 1 0.00 0.02 0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 4 6 -0.02 0.00 0.02 0.04 0.01 -0.02 0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 6 1 0.01 0.01 0.02 0.04 -0.02 -0.03 0.09 -0.42 -0.26 7 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.25 0.14 -0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 9 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 6 0.05 0.00 -0.04 0.07 0.02 -0.02 0.01 0.00 0.00 11 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 0.01 0.00 0.00 13 1 -0.31 0.03 0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 16 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1947 923.2277 938.4664 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2561 29.2449 0.9498 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 -0.02 0.00 -0.05 2 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 3 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 5 1 0.29 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 6 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 7 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 8 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.02 9 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 10 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 11 1 -0.08 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 1 -0.08 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 14 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 16 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3557 992.5146 1046.3917 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4786 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 1 0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 3 1 0.01 0.02 0.00 -0.12 -0.03 0.06 -0.32 -0.07 0.17 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 5 1 -0.01 0.02 0.00 -0.12 0.03 0.06 0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 7 6 0.02 0.01 -0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 8 1 0.17 0.02 -0.07 0.29 -0.29 0.06 0.36 0.10 -0.15 9 1 -0.15 -0.02 0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 10 6 -0.11 -0.02 0.08 0.03 0.03 -0.02 0.01 0.00 0.00 11 1 0.49 0.05 -0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 12 6 0.11 -0.02 -0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 1 -0.49 0.05 0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 14 6 -0.02 0.01 0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 15 1 -0.17 0.02 0.07 0.29 0.29 0.06 -0.36 0.10 0.15 16 1 0.15 -0.02 -0.06 -0.26 -0.11 -0.42 -0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5069 1100.6229 1101.1112 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1024 35.2533 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 2 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 0.30 0.04 -0.07 3 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 0.27 0.10 -0.13 4 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 5 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 -0.28 0.10 0.13 6 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 -0.31 0.04 0.08 7 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 8 1 -0.37 0.22 -0.02 -0.34 -0.05 0.11 0.24 0.18 -0.15 9 1 0.21 -0.11 0.36 -0.27 -0.04 0.12 0.38 0.00 0.02 10 6 0.01 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 11 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 12 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 13 1 -0.01 0.21 0.02 0.01 -0.05 -0.01 0.00 0.14 0.04 14 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 15 1 0.37 0.22 0.02 -0.33 0.05 0.10 -0.24 0.19 0.15 16 1 -0.21 -0.11 -0.36 -0.26 0.04 0.12 -0.38 0.00 -0.01 22 23 24 A A A Frequencies -- 1170.6398 1208.3182 1268.0149 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 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 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 8 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 9 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 11 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 16 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6938 1370.8624 1393.0718 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 3 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 6 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 7 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 8 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 9 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 10 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 11 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 13 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6023 1484.0971 1540.6068 Red. masses -- 1.1157 1.8383 3.7962 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 3 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 8 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 9 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 11 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 12 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 14 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 15 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 16 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7235 1720.4387 3144.6587 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1908 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 2 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 3 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 4 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 5 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 6 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 7 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 8 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 9 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 10 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 14 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 15 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 16 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1871 3150.6573 3174.2001 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5812 IR Inten -- 3.0275 0.7792 7.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.06 2 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 0.05 0.22 0.33 3 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 0.28 -0.30 0.40 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 5 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 0.28 0.30 0.40 6 1 0.00 0.02 -0.02 0.02 -0.08 0.12 0.05 -0.22 0.33 7 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 8 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 0.01 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 -0.01 0.05 0.01 10 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 -0.04 -0.03 -0.05 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 -0.03 0.03 -0.04 14 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 15 1 0.16 -0.18 0.52 0.14 -0.16 0.45 0.00 0.00 0.01 16 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 -0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.5963 3183.4623 3187.2170 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2883 IR Inten -- 12.3780 42.2226 18.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 3 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 6 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 12 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 13 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8970 3197.8609 3198.5531 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1455 4.4136 40.7509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 1 -0.05 -0.17 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 3 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 4 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 5 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 6 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 7 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 8 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 9 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 16 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37930 467.75017 735.38694 X 0.99964 0.00001 0.02693 Y -0.00001 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85834 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.8 (Joules/Mol) 88.86849 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.14 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.55 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.69 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207853D-51 -51.682243 -119.002763 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527472D-64 -64.277801 -148.005105 Vib (Bot) 1 0.137821D+01 0.139317 0.320788 Vib (Bot) 2 0.792604D+00 -0.100944 -0.232432 Vib (Bot) 3 0.708634D+00 -0.149578 -0.344417 Vib (Bot) 4 0.460897D+00 -0.336397 -0.774582 Vib (Bot) 5 0.415317D+00 -0.381621 -0.878714 Vib (Bot) 6 0.323074D+00 -0.490699 -1.129875 Vib (V=0) 0.729755D+01 0.863177 1.987539 Vib (V=0) 1 0.196611D+01 0.293607 0.676056 Vib (V=0) 2 0.143713D+01 0.157497 0.362651 Vib (V=0) 3 0.136727D+01 0.135855 0.312818 Vib (V=0) 4 0.118002D+01 0.071889 0.165530 Vib (V=0) 5 0.114999D+01 0.060694 0.139754 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129760 11.811708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000458 0.000001586 0.000000954 2 1 -0.000000022 -0.000000133 -0.000000330 3 1 -0.000000036 0.000000222 -0.000000381 4 6 0.000001959 -0.000002394 0.000000413 5 1 -0.000001010 0.000000105 -0.000001609 6 1 -0.000001705 0.000000847 -0.000000353 7 6 -0.000001138 0.000000415 -0.000001679 8 1 0.000000060 0.000000038 0.000000617 9 1 -0.000000036 0.000000066 0.000000157 10 6 0.000000644 -0.000001360 0.000000263 11 1 -0.000000117 0.000000016 0.000000159 12 6 0.000001902 0.000001828 0.000001604 13 1 -0.000000098 -0.000000147 0.000000153 14 6 -0.000001413 -0.000000585 -0.000001243 15 1 0.000000298 -0.000000194 0.000000908 16 1 0.000000255 -0.000000310 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001725 RMS 0.000000393 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 --- -0.13399 0.00276 0.00697 0.00912 0.01001 Eigenvalues --- 0.01133 0.01323 0.01724 0.01940 0.02107 Eigenvalues --- 0.02284 0.02660 0.02731 0.03478 0.03694 Eigenvalues --- 0.04704 0.05255 0.05632 0.07614 0.08027 Eigenvalues --- 0.08442 0.08751 0.08850 0.09081 0.10920 Eigenvalues --- 0.11557 0.13021 0.13935 0.29855 0.31076 Eigenvalues --- 0.33143 0.33538 0.34251 0.35561 0.36101 Eigenvalues --- 0.36335 0.36644 0.37064 0.44853 0.61224 Eigenvalues --- 0.62895 0.73124 Eigenvectors required to have negative eigenvalues: R4 D8 R10 R8 D16 1 0.34058 0.26596 0.24722 0.24613 0.24456 A4 D25 D24 A5 R3 1 0.24268 -0.19727 -0.18660 0.18616 -0.18540 Angle between quadratic step and forces= 72.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R4 4.51806 0.00000 0.00000 -0.00002 -0.00002 4.51803 R5 4.37604 0.00000 0.00000 0.00004 0.00004 4.37608 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R8 4.51795 0.00000 0.00000 0.00008 0.00008 4.51803 R9 4.37606 0.00000 0.00000 0.00002 0.00002 4.37608 R10 5.22512 0.00000 0.00000 0.00008 0.00008 5.22521 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R13 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R18 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A2 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A3 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A4 1.08952 0.00000 0.00000 0.00001 0.00001 1.08952 A5 1.38086 0.00000 0.00000 -0.00001 -0.00001 1.38085 A6 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A7 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A8 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A9 1.08954 0.00000 0.00000 -0.00002 -0.00002 1.08952 A10 1.38085 0.00000 0.00000 0.00000 0.00000 1.38085 A11 1.32098 0.00000 0.00000 -0.00001 -0.00001 1.32097 A12 1.54189 0.00000 0.00000 -0.00002 -0.00002 1.54186 A13 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A14 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A15 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A16 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A17 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A18 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A19 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A20 1.76833 0.00000 0.00000 0.00001 0.00001 1.76834 A21 1.74269 0.00000 0.00000 0.00002 0.00002 1.74271 A22 1.05268 0.00000 0.00000 -0.00003 -0.00003 1.05265 A23 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A24 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A25 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A26 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A27 1.54183 0.00000 0.00000 0.00003 0.00003 1.54186 A28 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A29 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A30 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 D1 -1.58881 0.00000 0.00000 -0.00001 -0.00001 -1.58882 D2 -1.98305 0.00000 0.00000 -0.00003 -0.00003 -1.98308 D3 1.97749 0.00000 0.00000 -0.00001 -0.00001 1.97748 D4 1.58325 0.00000 0.00000 -0.00003 -0.00003 1.58322 D5 -2.69676 0.00000 0.00000 -0.00003 -0.00003 -2.69679 D6 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.69684 0.00000 0.00000 -0.00004 -0.00004 2.69679 D9 2.08788 0.00000 0.00000 0.00005 0.00005 2.08794 D10 -0.12804 0.00000 0.00000 0.00007 0.00007 -0.12796 D11 -1.97747 0.00000 0.00000 -0.00001 -0.00001 -1.97748 D12 -1.58318 0.00000 0.00000 -0.00004 -0.00004 -1.58322 D13 1.58883 0.00000 0.00000 -0.00001 -0.00001 1.58882 D14 1.98311 0.00000 0.00000 -0.00003 -0.00003 1.98308 D15 1.48416 0.00000 0.00000 -0.00002 -0.00002 1.48415 D16 -2.08221 0.00000 0.00000 -0.00002 -0.00002 -2.08223 D17 0.12788 0.00000 0.00000 0.00008 0.00008 0.12796 D18 -2.08799 0.00000 0.00000 0.00006 0.00006 -2.08794 D19 -1.07552 0.00000 0.00000 0.00006 0.00006 -1.07546 D20 3.08187 0.00000 0.00000 0.00005 0.00005 3.08191 D21 1.01167 0.00000 0.00000 0.00006 0.00006 1.01172 D22 1.97899 0.00000 0.00000 -0.00004 -0.00004 1.97895 D23 -0.98349 0.00000 0.00000 -0.00004 -0.00004 -0.98353 D24 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D25 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D26 0.01123 0.00000 0.00000 -0.00001 -0.00001 0.01123 D27 -2.95125 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D28 1.08238 0.00000 0.00000 -0.00004 -0.00004 1.08235 D29 2.96467 0.00000 0.00000 -0.00001 -0.00001 2.96467 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -1.88228 0.00000 0.00000 -0.00004 -0.00004 -1.88232 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -2.96465 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D34 -0.50615 0.00000 0.00000 -0.00005 -0.00005 -0.50620 D35 -2.09391 0.00000 0.00000 -0.00001 -0.00001 -2.09392 D36 1.46153 0.00000 0.00000 0.00000 0.00000 1.46152 D37 0.98359 0.00000 0.00000 -0.00005 -0.00005 0.98353 D38 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D39 2.95126 0.00000 0.00000 -0.00001 -0.00001 2.95126 D40 -1.97890 0.00000 0.00000 -0.00005 -0.00005 -1.97895 D41 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D42 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.524635D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(3,7) 2.3909 -DE/DX = 0.0 ! ! R5 R(3,8) 2.3157 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3908 -DE/DX = 0.0 ! ! R9 R(5,15) 2.3157 -DE/DX = 0.0 ! ! R10 R(6,12) 2.765 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R14 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2788 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0091 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.991 -DE/DX = 0.0 ! ! A4 A(1,3,7) 62.4246 -DE/DX = 0.0 ! ! A5 A(1,3,8) 79.1175 -DE/DX = 0.0 ! ! A6 A(1,4,5) 119.9915 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.0088 -DE/DX = 0.0 ! ! A8 A(5,4,6) 115.2787 -DE/DX = 0.0 ! ! A9 A(4,5,14) 62.4261 -DE/DX = 0.0 ! ! A10 A(4,5,15) 79.1168 -DE/DX = 0.0 ! ! A11 A(4,6,12) 75.6864 -DE/DX = 0.0 ! ! A12 A(3,7,9) 88.3437 -DE/DX = 0.0 ! ! A13 A(3,7,10) 126.562 -DE/DX = 0.0 ! ! A14 A(8,7,9) 114.7431 -DE/DX = 0.0 ! ! A15 A(8,7,10) 121.2465 -DE/DX = 0.0 ! ! A16 A(9,7,10) 119.9992 -DE/DX = 0.0 ! ! A17 A(7,10,11) 119.6452 -DE/DX = 0.0 ! ! A18 A(7,10,12) 121.1843 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.393 -DE/DX = 0.0 ! ! A20 A(6,12,10) 101.318 -DE/DX = 0.0 ! ! A21 A(6,12,13) 99.8488 -DE/DX = 0.0 ! ! A22 A(6,12,14) 60.3141 -DE/DX = 0.0 ! ! A23 A(10,12,13) 118.3929 -DE/DX = 0.0 ! ! A24 A(10,12,14) 121.1843 -DE/DX = 0.0 ! ! A25 A(13,12,14) 119.6452 -DE/DX = 0.0 ! ! A26 A(5,14,12) 126.5623 -DE/DX = 0.0 ! ! A27 A(5,14,16) 88.3404 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.2465 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.9993 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.743 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -91.0318 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -113.6203 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 113.3018 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) 90.7133 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -154.5132 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.002 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 154.5173 -DE/DX = 0.0 ! ! D9 D(1,3,7,9) 119.627 -DE/DX = 0.0 ! ! D10 D(1,3,7,10) -7.336 -DE/DX = 0.0 ! ! D11 D(1,4,5,14) -113.3005 -DE/DX = 0.0 ! ! D12 D(1,4,5,15) -90.7098 -DE/DX = 0.0 ! ! D13 D(6,4,5,14) 91.0332 -DE/DX = 0.0 ! ! D14 D(6,4,5,15) 113.6239 -DE/DX = 0.0 ! ! D15 D(1,4,6,12) 85.0363 -DE/DX = 0.0 ! ! D16 D(5,4,6,12) -119.3019 -DE/DX = 0.0 ! ! D17 D(4,5,14,12) 7.3272 -DE/DX = 0.0 ! ! D18 D(4,5,14,16) -119.6332 -DE/DX = 0.0 ! ! D19 D(4,6,12,10) -61.6227 -DE/DX = 0.0 ! ! D20 D(4,6,12,13) 176.5779 -DE/DX = 0.0 ! ! D21 D(4,6,12,14) 57.9641 -DE/DX = 0.0 ! ! D22 D(3,7,10,11) 113.3879 -DE/DX = 0.0 ! ! D23 D(3,7,10,12) -56.3499 -DE/DX = 0.0 ! ! D24 D(8,7,10,11) -155.6448 -DE/DX = 0.0 ! ! D25 D(8,7,10,12) 34.6175 -DE/DX = 0.0 ! ! D26 D(9,7,10,11) 0.6437 -DE/DX = 0.0 ! ! D27 D(9,7,10,12) -169.0941 -DE/DX = 0.0 ! ! D28 D(7,10,12,6) 62.0159 -DE/DX = 0.0 ! ! D29 D(7,10,12,13) 169.8632 -DE/DX = 0.0 ! ! D30 D(7,10,12,14) 0.0005 -DE/DX = 0.0 ! ! D31 D(11,10,12,6) -107.8468 -DE/DX = 0.0 ! ! D32 D(11,10,12,13) 0.0005 -DE/DX = 0.0 ! ! D33 D(11,10,12,14) -169.8622 -DE/DX = 0.0 ! ! D34 D(6,12,14,5) -29.0003 -DE/DX = 0.0 ! ! D35 D(6,12,14,15) -119.9725 -DE/DX = 0.0 ! ! D36 D(6,12,14,16) 83.7392 -DE/DX = 0.0 ! ! D37 D(10,12,14,5) 56.3553 -DE/DX = 0.0 ! ! D38 D(10,12,14,15) -34.6169 -DE/DX = 0.0 ! ! D39 D(10,12,14,16) 169.0948 -DE/DX = 0.0 ! ! D40 D(13,12,14,5) -113.3824 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 155.6454 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -0.6429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RAM1|ZDO|C6H10|ETZ13|20-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.2674785853,0.7153992643,-2.1611233761|H,0.657 3455678,1.265804565,-2.3868541261|H,-1.2002701117,1.2706602551,-2.3401 859859|C,-0.2715825042,-0.6673757771,-2.1802671741|H,-1.2076263473,-1. 2119287179,-2.3745875283|H,0.6499919874,-1.2167958555,-2.4211924953|C, -0.2302721362,1.4104533331,-0.1594212439|H,-1.2612470862,1.0449083159, -0.0363250206|H,-0.141364222,2.4962335078,-0.3033916111|C,0.8482579205 ,0.6851054478,0.3098134765|H,1.7912475232,1.2029537506,0.5478465773|C, 0.8440313238,-0.7122319385,0.2904639677|H,1.7838502716,-1.242165582,0. 5139961299|C,-0.2388215594,-1.4177735132,-0.198594514|H,-1.2675786827, 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 14:17:33 2016.