Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6420. 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 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk Default route: MaxDisk=10GB ----------------------------------------- # opt=calcfc pm6 geom=connectivity genchk ----------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41461 0.09472 0.31822 H 2.47447 0.12822 0.00403 H 1.42375 0.10773 1.42899 C 0.6686 1.30147 -0.16988 H 1.26385 2.14298 -0.50642 C -0.66906 1.30124 -0.16985 H -1.26462 2.14255 -0.50635 C -1.41462 0.09422 0.31827 H -2.47452 0.12738 0.00417 H -1.42367 0.10717 1.42904 C -0.77018 -1.2144 -0.17559 H -1.1249 -1.41434 -1.20564 H -1.14185 -2.05318 0.44165 C 0.77058 -1.21417 -0.17549 H 1.14243 -2.05273 0.44194 H 1.12549 -1.4142 -1.20547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1109 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0108 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0824 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5986 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6608 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.509 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.7998 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8866 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8071 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3059 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3062 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8066 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8869 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 111.0828 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.6616 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.7977 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.011 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.599 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.5095 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.5178 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.9602 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.7285 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9343 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6837 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6462 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7293 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.9596 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.5181 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6461 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6834 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9342 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -15.8798 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.3284 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 100.3648 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -79.427 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -138.657 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 41.5512 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -162.9317 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 73.728 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -41.1823 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 81.1708 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -42.1696 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -157.0799 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -39.3138 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -162.6541 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 82.4356 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.7778 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0013 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7791 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -164.3302 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 79.4243 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -41.5537 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 15.8768 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -100.3687 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 138.6533 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -82.421 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 162.6683 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 39.328 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 41.1961 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -73.7145 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 162.9452 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 157.0944 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 42.1838 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -81.1566 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0098 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 122.9625 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -121.669 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 121.6489 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3788 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0104 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -122.9823 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.01 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414605 0.094715 0.318224 2 1 0 2.474467 0.128221 0.004032 3 1 0 1.423747 0.107731 1.428990 4 6 0 0.668597 1.301465 -0.169883 5 1 0 1.263851 2.142977 -0.506420 6 6 0 -0.669058 1.301240 -0.169849 7 1 0 -1.264616 2.142549 -0.506354 8 6 0 -1.414623 0.094220 0.318271 9 1 0 -2.474522 0.127377 0.004169 10 1 0 -1.423674 0.107167 1.429037 11 6 0 -0.770175 -1.214398 -0.175590 12 1 0 -1.124898 -1.414340 -1.205644 13 1 0 -1.141854 -2.053177 0.441645 14 6 0 0.770584 -1.214171 -0.175493 15 1 0 1.142431 -2.052733 0.441936 16 1 0 1.125490 -1.414195 -1.205467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105960 0.000000 3 H 1.110880 1.770576 0.000000 4 C 1.500341 2.160536 2.133459 0.000000 5 H 2.213175 2.405285 2.813113 1.084309 0.000000 6 C 2.456740 3.359756 2.891467 1.337655 2.134933 7 H 3.471567 4.277704 3.887587 2.134935 2.528467 8 C 2.829228 3.901913 3.047987 2.456734 3.471562 9 H 3.901923 4.948989 4.150542 3.359758 4.277707 10 H 3.047932 4.150492 2.847421 2.891451 3.887584 11 C 2.594396 3.516048 3.022581 2.898217 3.939375 12 H 3.323928 4.098565 3.969079 3.415409 4.341606 13 H 3.341281 4.245913 3.496667 3.860741 4.928890 14 C 1.540033 2.176571 2.179085 2.517709 3.409291 15 H 2.168160 2.592805 2.391865 3.442308 4.303267 16 H 2.163800 2.379427 3.057054 2.942107 3.627848 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500342 2.213179 0.000000 9 H 2.160541 2.405291 1.105959 0.000000 10 H 2.133469 2.813151 1.110878 1.770576 0.000000 11 C 2.517676 3.409248 1.540030 2.176573 2.179088 12 H 2.941944 3.627670 2.163795 2.379501 3.057089 13 H 3.442321 4.303242 2.168165 2.592722 2.391956 14 C 2.898257 3.939426 2.594382 3.516069 3.022452 15 H 3.860688 4.928846 3.341141 4.245806 3.496345 16 H 3.415625 4.341865 3.324044 4.098750 3.969054 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766907 0.000000 14 C 1.540759 2.166594 2.177661 0.000000 15 H 2.177661 2.874517 2.284285 1.105746 0.000000 16 H 2.166590 2.250388 2.874391 1.107616 1.766905 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 1.414605 0.094708 0.318224 2 1 0 2.474468 0.128209 0.004032 3 1 0 1.423747 0.107724 1.428990 4 6 0 0.668603 1.301462 -0.169883 5 1 0 1.263861 2.142971 -0.506420 6 6 0 -0.669052 1.301243 -0.169849 7 1 0 -1.264606 2.142555 -0.506354 8 6 0 -1.414623 0.094227 0.318271 9 1 0 -2.474521 0.127389 0.004169 10 1 0 -1.423674 0.107174 1.429037 11 6 0 -0.770181 -1.214394 -0.175590 12 1 0 -1.124905 -1.414335 -1.205644 13 1 0 -1.141864 -2.053171 0.441645 14 6 0 0.770578 -1.214175 -0.175493 15 1 0 1.142421 -2.052739 0.441936 16 1 0 1.125483 -1.414201 -1.205467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088537 4.6008556 2.5802370 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 146.4656786633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023349318E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.87D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.19D-06 Max=4.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.98D-07 Max=3.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.18D-07 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.55D-08 Max=8.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156157 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156159 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871824 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871826 Mulliken charges: 1 1 C -0.254794 2 H 0.128690 3 H 0.140847 4 C -0.156157 5 H 0.134428 6 C -0.156159 7 H 0.134428 8 C -0.254794 9 H 0.128690 10 H 0.140848 11 C -0.243391 12 H 0.128176 13 H 0.122203 14 C -0.243392 15 H 0.122204 16 H 0.128174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021729 6 C -0.021731 8 C 0.014744 11 C 0.006988 14 C 0.006985 APT charges: 1 1 C -0.254794 2 H 0.128690 3 H 0.140847 4 C -0.156157 5 H 0.134428 6 C -0.156159 7 H 0.134428 8 C -0.254794 9 H 0.128690 10 H 0.140848 11 C -0.243391 12 H 0.128176 13 H 0.122203 14 C -0.243392 15 H 0.122204 16 H 0.128174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021729 6 C -0.021731 8 C 0.014744 11 C 0.006988 14 C 0.006985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656786633D+02 E-N=-2.509985901581D+02 KE=-2.116451053065D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.070 0.003 25.545 0.000 -2.189 20.649 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095501 -0.000017463 -0.000001482 2 1 0.000051541 -0.000000847 -0.000024365 3 1 -0.000004887 0.000018049 0.000015298 4 6 -0.000060094 -0.000050970 0.000009762 5 1 0.000017040 0.000024769 -0.000000208 6 6 0.000059685 -0.000051494 0.000009780 7 1 -0.000016915 0.000024725 -0.000000172 8 6 0.000095630 -0.000016847 -0.000001536 9 1 -0.000051520 -0.000000852 -0.000024391 10 1 0.000004936 0.000018097 0.000015501 11 6 0.000024607 0.000036947 0.000010212 12 1 -0.000003482 -0.000001278 -0.000015734 13 1 0.000004358 -0.000009345 0.000006259 14 6 -0.000024669 0.000037330 0.000010578 15 1 -0.000004298 -0.000009453 0.000006400 16 1 0.000003568 -0.000001367 -0.000015902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095630 RMS 0.000030944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067052 RMS 0.000016153 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 RFO step: Lambda=-9.46017608D-05 EMin=-9.45987806D-05 I= 1 Eig= -9.46D-05 Dot1= 4.20D-08 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.20D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.25D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05812379 RMS(Int)= 0.00196866 Iteration 2 RMS(Cart)= 0.00238815 RMS(Int)= 0.00052469 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00052469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08996 0.00006 0.00000 0.00047 0.00047 2.09043 R2 2.09926 0.00002 0.00000 0.00088 0.00088 2.10014 R3 2.83523 -0.00004 0.00000 -0.00026 0.00000 2.83523 R4 2.91024 -0.00003 0.00000 0.00176 0.00156 2.91180 R5 2.04905 0.00003 0.00000 0.00047 0.00047 2.04952 R6 2.52780 -0.00007 0.00000 0.00000 0.00050 2.52830 R7 2.04905 0.00003 0.00000 -0.00047 -0.00047 2.04858 R8 2.83524 -0.00004 0.00000 0.00026 0.00049 2.83573 R9 2.08996 0.00006 0.00000 -0.00047 -0.00047 2.08949 R10 2.09926 0.00002 0.00000 -0.00088 -0.00088 2.09837 R11 2.91024 -0.00003 0.00000 -0.00176 -0.00198 2.90826 R12 2.09309 0.00002 0.00000 0.00034 0.00034 2.09344 R13 2.08956 0.00001 0.00000 -0.00044 -0.00044 2.08912 R14 2.91161 -0.00005 0.00000 0.00000 -0.00050 2.91111 R15 2.08956 0.00001 0.00000 0.00044 0.00044 2.08999 R16 2.09309 0.00002 0.00000 -0.00034 -0.00034 2.09275 A1 1.85024 0.00000 0.00000 -0.00150 -0.00168 1.84855 A2 1.93875 0.00000 0.00000 -0.00253 -0.00212 1.93663 A3 1.91286 -0.00001 0.00000 -0.00263 -0.00209 1.91077 A4 1.89649 -0.00001 0.00000 -0.00586 -0.00550 1.89098 A5 1.91129 0.00001 0.00000 -0.00331 -0.00314 1.90815 A6 1.95128 0.00001 0.00000 0.01484 0.01356 1.96484 A7 2.04006 0.00000 0.00000 -0.00249 -0.00228 2.03777 A8 2.09103 0.00000 0.00000 0.00371 0.00327 2.09430 A9 2.15209 0.00000 0.00000 -0.00125 -0.00104 2.15105 A10 2.15210 0.00000 0.00000 0.00125 0.00147 2.15357 A11 2.09102 0.00000 0.00000 -0.00371 -0.00419 2.08683 A12 2.04006 0.00000 0.00000 0.00248 0.00271 2.04277 A13 1.93876 0.00000 0.00000 0.00252 0.00295 1.94171 A14 1.89650 -0.00001 0.00000 0.00586 0.00618 1.90269 A15 1.95124 0.00001 0.00000 -0.01483 -0.01610 1.93514 A16 1.85024 0.00000 0.00000 0.00150 0.00131 1.85155 A17 1.91286 -0.00001 0.00000 0.00263 0.00317 1.91603 A18 1.91130 0.00001 0.00000 0.00331 0.00347 1.91477 A19 1.89399 0.00000 0.00000 -0.00145 -0.00075 1.89325 A20 1.90171 0.00001 0.00000 0.00404 0.00483 1.90654 A21 2.00239 -0.00001 0.00000 -0.00583 -0.00827 1.99412 A22 1.84890 0.00000 0.00000 0.00099 0.00062 1.84953 A23 1.89689 0.00001 0.00000 0.00225 0.00289 1.89978 A24 1.91369 -0.00001 0.00000 0.00047 0.00128 1.91497 A25 2.00240 -0.00001 0.00000 0.00583 0.00338 2.00578 A26 1.90170 0.00001 0.00000 -0.00404 -0.00331 1.89840 A27 1.89400 0.00000 0.00000 0.00145 0.00220 1.89620 A28 1.91369 -0.00001 0.00000 -0.00047 0.00031 1.91399 A29 1.89688 0.00000 0.00000 -0.00225 -0.00156 1.89532 A30 1.84890 0.00000 0.00000 -0.00099 -0.00135 1.84755 D1 -0.27716 0.00000 0.00000 -0.02104 -0.02116 -0.29831 D2 2.86807 0.00000 0.00000 -0.01310 -0.01343 2.85464 D3 1.75170 -0.00001 0.00000 -0.02778 -0.02764 1.72406 D4 -1.38626 0.00000 0.00000 -0.01985 -0.01992 -1.40618 D5 -2.42002 0.00000 0.00000 -0.02643 -0.02668 -2.44670 D6 0.72520 0.00001 0.00000 -0.01850 -0.01896 0.70625 D7 -2.84369 0.00000 0.00000 0.09459 0.09467 -2.74902 D8 1.28680 0.00001 0.00000 0.09420 0.09444 1.38123 D9 -0.71877 0.00000 0.00000 0.09673 0.09661 -0.62216 D10 1.41670 -0.00001 0.00000 0.09977 0.09964 1.51634 D11 -0.73600 0.00000 0.00000 0.09937 0.09941 -0.63659 D12 -2.74156 -0.00001 0.00000 0.10190 0.10158 -2.63998 D13 -0.68615 -0.00001 0.00000 0.09976 0.09991 -0.58624 D14 -2.83885 0.00000 0.00000 0.09936 0.09968 -2.73917 D15 1.43877 0.00000 0.00000 0.10190 0.10185 1.54062 D16 3.13771 -0.00001 0.00000 -0.00950 -0.00928 3.12843 D17 -0.00002 0.00000 0.00000 -0.01797 -0.01796 -0.01798 D18 0.00000 0.00000 0.00000 -0.00103 -0.00103 -0.00103 D19 -3.13774 0.00001 0.00000 -0.00950 -0.00971 3.13573 D20 -2.86810 0.00000 0.00000 -0.01306 -0.01273 -2.88084 D21 1.38621 0.00000 0.00000 -0.01980 -0.01974 1.36647 D22 -0.72525 -0.00001 0.00000 -0.01845 -0.01798 -0.74323 D23 0.27710 0.00000 0.00000 -0.02099 -0.02087 0.25623 D24 -1.75177 0.00001 0.00000 -0.02773 -0.02788 -1.77964 D25 2.41996 0.00000 0.00000 -0.02639 -0.02611 2.39384 D26 -1.43852 0.00000 0.00000 0.10185 0.10187 -1.33665 D27 2.83910 0.00000 0.00000 0.09932 0.09898 2.93808 D28 0.68640 0.00001 0.00000 0.09972 0.09947 0.78588 D29 0.71901 0.00000 0.00000 0.09668 0.09681 0.81582 D30 -1.28656 -0.00001 0.00000 0.09415 0.09391 -1.19265 D31 2.84393 0.00000 0.00000 0.09455 0.09441 2.93834 D32 2.74181 0.00001 0.00000 0.10185 0.10218 2.84400 D33 0.73625 0.00000 0.00000 0.09932 0.09929 0.83554 D34 -1.41645 0.00001 0.00000 0.09972 0.09979 -1.31666 D35 -0.00017 0.00000 0.00000 -0.13687 -0.13678 -0.13695 D36 2.14610 0.00000 0.00000 -0.13834 -0.13846 2.00764 D37 -2.12353 0.00000 0.00000 -0.14103 -0.14077 -2.26430 D38 2.12317 0.00000 0.00000 -0.14102 -0.14121 1.98197 D39 -2.01374 0.00000 0.00000 -0.14250 -0.14288 -2.15662 D40 -0.00018 0.00000 0.00000 -0.14518 -0.14519 -0.14538 D41 -2.14645 0.00000 0.00000 -0.13834 -0.13815 -2.28460 D42 -0.00017 0.00000 0.00000 -0.13982 -0.13982 -0.14000 D43 2.01338 0.00000 0.00000 -0.14250 -0.14214 1.87125 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.224068 0.001800 NO RMS Displacement 0.058139 0.001200 NO Predicted change in Energy=-1.706442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417461 0.101240 0.298335 2 1 0 2.466232 0.130561 -0.052264 3 1 0 1.465870 0.140666 1.407927 4 6 0 0.656548 1.300957 -0.184069 5 1 0 1.243524 2.143112 -0.534071 6 6 0 -0.681076 1.300306 -0.156018 7 1 0 -1.285005 2.140447 -0.479463 8 6 0 -1.410735 0.085706 0.338103 9 1 0 -2.480584 0.120504 0.060968 10 1 0 -1.380705 0.072201 1.448026 11 6 0 -0.771257 -1.200622 -0.214077 12 1 0 -1.078603 -1.319398 -1.271740 13 1 0 -1.186173 -2.073249 0.323073 14 6 0 0.767096 -1.226087 -0.136948 15 1 0 1.091843 -2.025294 0.555145 16 1 0 1.165915 -1.506402 -1.131322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106210 0.000000 3 H 1.111347 1.770025 0.000000 4 C 1.500341 2.159203 2.129725 0.000000 5 H 2.211876 2.403646 2.798318 1.084559 0.000000 6 C 2.459279 3.359258 2.898286 1.337918 2.134791 7 H 3.473710 4.277140 3.889560 2.135797 2.529121 8 C 2.828518 3.896828 3.069592 2.454211 3.469682 9 H 3.905313 4.948122 4.170036 3.360819 4.279486 10 H 3.025288 4.129552 2.847680 2.885129 3.886382 11 C 2.597671 3.504221 3.071593 2.880524 3.916924 12 H 3.273176 4.019373 3.973253 3.325663 4.233840 13 H 3.392333 4.282256 3.621002 3.877896 4.941237 14 C 1.540858 2.175943 2.177829 2.529900 3.425813 15 H 2.166593 2.627851 2.357651 3.435093 4.311033 16 H 2.166035 2.352623 3.041479 3.006328 3.698875 6 7 8 9 10 6 C 0.000000 7 H 1.084060 0.000000 8 C 1.500602 2.214991 0.000000 9 H 2.162694 2.408661 1.105709 0.000000 10 H 2.137914 2.828784 1.110411 1.770874 0.000000 11 C 2.503226 3.390739 1.538985 2.177802 2.180387 12 H 2.875015 3.555395 2.162457 2.411426 3.070006 13 H 3.444637 4.290579 2.170655 2.560615 2.430291 14 C 2.912083 3.957523 2.586392 3.521350 2.968290 15 H 3.835180 4.906447 3.281208 4.196533 3.363066 16 H 3.498600 4.442008 3.366473 4.167173 3.953517 11 12 13 14 15 11 C 0.000000 12 H 1.107799 0.000000 13 H 1.105515 1.767283 0.000000 14 C 1.540495 2.168655 2.178201 0.000000 15 H 2.177826 2.923463 2.290308 1.105977 0.000000 16 H 2.165058 2.256668 2.822924 1.107435 1.766043 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 1.394358 0.285130 0.299539 2 1 0 2.430637 0.450934 -0.050226 3 1 0 1.436451 0.329765 1.409192 4 6 0 0.484115 1.375943 -0.182756 5 1 0 0.956740 2.287566 -0.531808 6 6 0 -0.842067 1.201192 -0.155747 7 1 0 -1.549975 1.955810 -0.479172 8 6 0 -1.407788 -0.098375 0.337094 9 1 0 -2.472874 -0.202920 0.059146 10 1 0 -1.377030 -0.108614 1.447031 11 6 0 -0.605955 -1.290161 -0.215340 12 1 0 -0.894492 -1.447205 -1.273311 13 1 0 -0.904147 -2.209731 0.320976 14 6 0 0.922574 -1.115253 -0.137027 15 1 0 1.348090 -1.865869 0.554852 16 1 0 1.355176 -1.340601 -1.131254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6206463 4.5931271 2.5832622 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 146.4868535650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997835 -0.000269 -0.000437 -0.065772 Ang= -7.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179398744683E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061405 0.000079969 -0.000093914 2 1 0.000012464 0.000032685 -0.000061983 3 1 0.000018796 0.000022250 -0.000005458 4 6 -0.000318150 -0.000000962 0.000115102 5 1 -0.000005581 0.000004092 0.000015178 6 6 0.000320060 0.000004794 0.000086271 7 1 0.000006832 0.000001558 0.000008722 8 6 -0.000087871 0.000086640 -0.000085965 9 1 -0.000024208 0.000026723 -0.000030995 10 1 0.000007624 0.000033815 -0.000001364 11 6 0.000033694 -0.000169618 0.000033587 12 1 0.000026003 0.000021218 -0.000028420 13 1 0.000058248 -0.000012584 0.000011347 14 6 -0.000027103 -0.000129834 0.000002078 15 1 -0.000086521 0.000013224 0.000047506 16 1 0.000004309 -0.000013972 -0.000011692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320060 RMS 0.000084200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281042 RMS 0.000046591 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00009 0.00169 0.00758 0.01580 0.01698 Eigenvalues --- 0.02802 0.03003 0.03089 0.03244 0.03347 Eigenvalues --- 0.03449 0.03780 0.04272 0.06534 0.06647 Eigenvalues --- 0.07173 0.07496 0.07620 0.08529 0.09234 Eigenvalues --- 0.10093 0.10404 0.10469 0.14231 0.15488 Eigenvalues --- 0.16491 0.24306 0.24714 0.25319 0.25329 Eigenvalues --- 0.25404 0.25422 0.26070 0.27129 0.27475 Eigenvalues --- 0.27925 0.33096 0.34583 0.35912 0.37451 Eigenvalues --- 0.43315 0.71211 Eigenvalue 1 is -9.41D-05 should be greater than 0.000000 Eigenvector: D40 D39 D43 D37 D38 1 -0.23956 -0.23535 -0.23522 -0.23306 -0.23185 D42 D36 D41 D35 D12 1 -0.23102 -0.22886 -0.22751 -0.22535 0.19258 Use linear search instead of GDIIS. RFO step: Lambda=-1.26988983D-04 EMin=-1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10554911 RMS(Int)= 0.11025050 Iteration 2 RMS(Cart)= 0.08831039 RMS(Int)= 0.02131993 Iteration 3 RMS(Cart)= 0.01900756 RMS(Int)= 0.00631995 Iteration 4 RMS(Cart)= 0.00032597 RMS(Int)= 0.00631211 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00631211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09043 0.00003 0.00000 0.00248 0.00248 2.09291 R2 2.10014 0.00000 0.00000 0.00293 0.00293 2.10307 R3 2.83523 -0.00002 0.00000 -0.00182 0.00096 2.83619 R4 2.91180 0.00013 0.00000 0.00539 0.00125 2.91305 R5 2.04952 0.00000 0.00000 0.00332 0.00332 2.05284 R6 2.52830 -0.00028 0.00000 -0.00086 0.00504 2.53333 R7 2.04858 -0.00001 0.00000 0.00004 0.00004 2.04862 R8 2.83573 -0.00001 0.00000 0.00042 0.00375 2.83948 R9 2.08949 0.00003 0.00000 -0.00101 -0.00101 2.08848 R10 2.09837 0.00000 0.00000 -0.00274 -0.00274 2.09563 R11 2.90826 0.00015 0.00000 -0.00514 -0.00587 2.90239 R12 2.09344 0.00002 0.00000 0.00160 0.00160 2.09504 R13 2.08912 -0.00001 0.00000 -0.00125 -0.00125 2.08787 R14 2.91111 -0.00006 0.00000 -0.00415 -0.01038 2.90073 R15 2.08999 -0.00001 0.00000 0.00202 0.00202 2.09201 R16 2.09275 0.00002 0.00000 -0.00108 -0.00108 2.09167 A1 1.84855 0.00001 0.00000 -0.00589 -0.00865 1.83990 A2 1.93663 -0.00001 0.00000 -0.01342 -0.00852 1.92811 A3 1.91077 0.00001 0.00000 -0.00867 -0.00041 1.91036 A4 1.89098 -0.00006 0.00000 -0.02156 -0.01466 1.87633 A5 1.90815 0.00000 0.00000 -0.01111 -0.00833 1.89982 A6 1.96484 0.00004 0.00000 0.05657 0.03698 2.00182 A7 2.03777 -0.00002 0.00000 -0.01523 -0.01248 2.02529 A8 2.09430 0.00004 0.00000 0.02502 0.01906 2.11336 A9 2.15105 -0.00002 0.00000 -0.01009 -0.00717 2.14388 A10 2.15357 -0.00002 0.00000 -0.00160 0.00122 2.15479 A11 2.08683 0.00004 0.00000 -0.00030 -0.00631 2.08052 A12 2.04277 -0.00001 0.00000 0.00179 0.00466 2.04743 A13 1.94171 0.00000 0.00000 0.00470 0.00976 1.95147 A14 1.90269 -0.00006 0.00000 0.01588 0.01751 1.92020 A15 1.93514 0.00004 0.00000 -0.04175 -0.05288 1.88226 A16 1.85155 0.00001 0.00000 0.00440 0.00270 1.85424 A17 1.91603 0.00002 0.00000 0.00880 0.01346 1.92949 A18 1.91477 -0.00001 0.00000 0.01048 0.01194 1.92671 A19 1.89325 0.00001 0.00000 -0.00225 0.00482 1.89807 A20 1.90654 0.00004 0.00000 0.01582 0.02439 1.93093 A21 1.99412 -0.00003 0.00000 -0.02254 -0.04852 1.94561 A22 1.84953 0.00001 0.00000 0.00341 -0.00061 1.84891 A23 1.89978 -0.00003 0.00000 0.00724 0.01290 1.91268 A24 1.91497 0.00000 0.00000 0.00009 0.00995 1.92491 A25 2.00578 -0.00003 0.00000 0.01556 -0.01536 1.99042 A26 1.89840 0.00003 0.00000 -0.01140 -0.00241 1.89598 A27 1.89620 0.00002 0.00000 0.00783 0.01767 1.91388 A28 1.91399 -0.00001 0.00000 -0.00472 0.00360 1.91760 A29 1.89532 -0.00002 0.00000 -0.00550 0.00471 1.90003 A30 1.84755 0.00002 0.00000 -0.00302 -0.00759 1.83996 D1 -0.29831 0.00001 0.00000 -0.13848 -0.14095 -0.43926 D2 2.85464 -0.00001 0.00000 -0.10954 -0.11479 2.73985 D3 1.72406 -0.00001 0.00000 -0.16567 -0.16422 1.55984 D4 -1.40618 -0.00003 0.00000 -0.13673 -0.13806 -1.54423 D5 -2.44670 -0.00003 0.00000 -0.15835 -0.16138 -2.60808 D6 0.70625 -0.00005 0.00000 -0.12941 -0.13521 0.57103 D7 -2.74902 0.00005 0.00000 0.38319 0.38254 -2.36648 D8 1.38123 0.00005 0.00000 0.38720 0.39046 1.77170 D9 -0.62216 0.00001 0.00000 0.39264 0.39133 -0.23082 D10 1.51634 0.00003 0.00000 0.40133 0.39770 1.91404 D11 -0.63659 0.00003 0.00000 0.40533 0.40562 -0.23097 D12 -2.63998 -0.00001 0.00000 0.41078 0.40649 -2.23349 D13 -0.58624 0.00008 0.00000 0.39937 0.39795 -0.18830 D14 -2.73917 0.00008 0.00000 0.40337 0.40587 -2.33330 D15 1.54062 0.00004 0.00000 0.40882 0.40674 1.94736 D16 3.12843 0.00002 0.00000 -0.03416 -0.03203 3.09640 D17 -0.01798 0.00000 0.00000 -0.05996 -0.05992 -0.07791 D18 -0.00103 0.00000 0.00000 -0.00324 -0.00404 -0.00507 D19 3.13573 -0.00001 0.00000 -0.02904 -0.03193 3.10381 D20 -2.88084 0.00000 0.00000 0.01691 0.01949 -2.86134 D21 1.36647 0.00003 0.00000 -0.00085 -0.00066 1.36581 D22 -0.74323 0.00005 0.00000 0.00209 0.00666 -0.73657 D23 0.25623 -0.00001 0.00000 -0.00728 -0.00670 0.24953 D24 -1.77964 0.00001 0.00000 -0.02504 -0.02685 -1.80650 D25 2.39384 0.00003 0.00000 -0.02210 -0.01954 2.37431 D26 -1.33665 -0.00002 0.00000 0.28374 0.28303 -1.05362 D27 2.93808 -0.00007 0.00000 0.27250 0.26772 -3.07739 D28 0.78588 -0.00007 0.00000 0.27631 0.27117 1.05705 D29 0.81582 0.00001 0.00000 0.26737 0.26890 1.08472 D30 -1.19265 -0.00003 0.00000 0.25613 0.25360 -0.93905 D31 2.93834 -0.00004 0.00000 0.25993 0.25705 -3.08780 D32 2.84400 0.00003 0.00000 0.28381 0.28728 3.13128 D33 0.83554 -0.00001 0.00000 0.27257 0.27198 1.10751 D34 -1.31666 -0.00002 0.00000 0.27637 0.27542 -1.04124 D35 -0.13695 0.00000 0.00000 -0.46382 -0.46095 -0.59790 D36 2.00764 0.00002 0.00000 -0.47128 -0.47236 1.53528 D37 -2.26430 0.00002 0.00000 -0.48048 -0.47684 -2.74113 D38 1.98197 -0.00002 0.00000 -0.47660 -0.47777 1.50420 D39 -2.15662 -0.00001 0.00000 -0.48406 -0.48918 -2.64580 D40 -0.14538 -0.00001 0.00000 -0.49326 -0.49365 -0.63903 D41 -2.28460 -0.00002 0.00000 -0.46841 -0.46549 -2.75008 D42 -0.14000 -0.00001 0.00000 -0.47587 -0.47690 -0.61690 D43 1.87125 -0.00001 0.00000 -0.48507 -0.48137 1.38987 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.749365 0.001800 NO RMS Displacement 0.201882 0.001200 NO Predicted change in Energy=-3.204452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434797 0.107049 0.203309 2 1 0 2.408387 0.104636 -0.324627 3 1 0 1.683004 0.229917 1.281193 4 6 0 0.616555 1.295458 -0.209858 5 1 0 1.173156 2.154534 -0.573536 6 6 0 -0.718397 1.293153 -0.087144 7 1 0 -1.342900 2.143900 -0.335060 8 6 0 -1.409705 0.042890 0.378372 9 1 0 -2.494510 0.071289 0.169086 10 1 0 -1.308561 -0.059891 1.477916 11 6 0 -0.754365 -1.150069 -0.333180 12 1 0 -0.880342 -1.025351 -1.427564 13 1 0 -1.272345 -2.090787 -0.073474 14 6 0 0.739443 -1.254263 0.004326 15 1 0 0.876707 -1.858934 0.921429 16 1 0 1.249429 -1.818883 -0.799582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107520 0.000000 3 H 1.112896 1.766503 0.000000 4 C 1.500847 2.154504 2.120359 0.000000 5 H 2.205480 2.406207 2.721051 1.086314 0.000000 6 C 2.475369 3.353468 2.961341 1.340583 2.134603 7 H 3.486288 4.269761 3.928320 2.138923 2.527354 8 C 2.850605 3.882762 3.227214 2.453705 3.469343 9 H 3.929618 4.927805 4.325918 3.364656 4.282893 10 H 3.029604 4.134239 3.012000 2.896830 3.907819 11 C 2.580812 3.402551 3.232851 2.806284 3.833212 12 H 3.049909 3.648161 3.934946 3.018221 3.880449 13 H 3.497957 4.293104 3.994355 3.879844 4.924762 14 C 1.541519 2.177198 2.173359 2.561651 3.484528 15 H 2.166159 2.784655 2.267783 3.361201 4.293103 16 H 2.179303 2.295363 2.952150 3.232247 3.980573 6 7 8 9 10 6 C 0.000000 7 H 1.084084 0.000000 8 C 1.502587 2.219841 0.000000 9 H 2.170986 2.424064 1.105174 0.000000 10 H 2.151379 2.853902 1.108959 1.771079 0.000000 11 C 2.455842 3.346134 1.535880 2.184512 2.185335 12 H 2.682986 3.384032 2.163970 2.521398 3.091488 13 H 3.429007 4.243345 2.185316 2.495414 2.555906 14 C 2.936493 3.999856 2.537982 3.498955 2.791471 15 H 3.673857 4.746378 3.023164 3.956878 2.884723 16 H 3.750290 4.758109 3.453226 4.304434 3.850242 11 12 13 14 15 11 C 0.000000 12 H 1.108649 0.000000 13 H 1.104853 1.767026 0.000000 14 C 1.535001 2.174032 2.180163 0.000000 15 H 2.176449 3.049566 2.379498 1.107044 0.000000 16 H 2.163338 2.357961 2.638278 1.106865 1.761365 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 1.319967 0.593750 0.213283 2 1 0 2.239065 0.926348 -0.307521 3 1 0 1.505851 0.786312 1.293516 4 6 0 0.148382 1.435698 -0.200303 5 1 0 0.381381 2.435375 -0.555882 6 6 0 -1.106763 0.978511 -0.087371 7 1 0 -1.982154 1.567725 -0.335873 8 6 0 -1.333865 -0.435537 0.367229 9 1 0 -2.362482 -0.776464 0.150147 10 1 0 -1.209602 -0.505340 1.466991 11 6 0 -0.307961 -1.329446 -0.345074 12 1 0 -0.463066 -1.247499 -1.439756 13 1 0 -0.476316 -2.392036 -0.093562 14 6 0 1.130360 -0.921524 0.002861 15 1 0 1.460324 -1.449720 0.918109 16 1 0 1.806278 -1.273408 -0.799923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6850683 4.5723443 2.6038254 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 146.6682839095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993908 -0.003496 -0.000425 -0.110153 Ang= -12.65 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(RPM6) = -0.178874803379E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002422632 0.000922565 -0.000758910 2 1 -0.000518733 0.000210138 -0.000444165 3 1 0.000143362 0.000076904 -0.000278746 4 6 -0.003195976 0.000935461 0.001812182 5 1 -0.000299846 -0.000276667 0.000204834 6 6 0.002942297 0.000322831 0.000427548 7 1 0.000303488 -0.000299791 0.000093717 8 6 -0.001573802 0.001590340 -0.001378857 9 1 0.000364932 0.000385612 -0.000147118 10 1 -0.000168333 0.000134796 -0.000128604 11 6 -0.000892168 -0.002725531 0.000204480 12 1 0.000153175 -0.000362219 -0.000030554 13 1 0.000314726 0.000247367 0.000600798 14 6 0.000647907 -0.001729020 -0.000037875 15 1 -0.000835986 0.000037149 0.000005358 16 1 0.000192325 0.000530066 -0.000144087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195976 RMS 0.001043773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524380 RMS 0.000551666 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 5.24D-06 DEPred=-3.20D-04 R=-1.64D-02 Trust test=-1.64D-02 RLast= 2.07D+00 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.36235. Iteration 1 RMS(Cart)= 0.07406683 RMS(Int)= 0.00335783 Iteration 2 RMS(Cart)= 0.00382081 RMS(Int)= 0.00146659 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00146659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09291 -0.00024 -0.00090 0.00000 -0.00090 2.09201 R2 2.10307 -0.00023 -0.00106 0.00000 -0.00106 2.10201 R3 2.83619 0.00064 -0.00035 0.00000 -0.00097 2.83522 R4 2.91305 0.00203 -0.00045 0.00000 0.00048 2.91353 R5 2.05284 -0.00044 -0.00120 0.00000 -0.00120 2.05163 R6 2.53333 -0.00252 -0.00182 0.00000 -0.00315 2.53018 R7 2.04862 -0.00043 -0.00002 0.00000 -0.00002 2.04860 R8 2.83948 0.00007 -0.00136 0.00000 -0.00210 2.83738 R9 2.08848 -0.00032 0.00037 0.00000 0.00037 2.08884 R10 2.09563 -0.00016 0.00099 0.00000 0.00099 2.09662 R11 2.90239 0.00175 0.00213 0.00000 0.00228 2.90468 R12 2.09504 -0.00003 -0.00058 0.00000 -0.00058 2.09446 R13 2.08787 -0.00022 0.00045 0.00000 0.00045 2.08832 R14 2.90073 0.00089 0.00376 0.00000 0.00516 2.90589 R15 2.09201 -0.00012 -0.00073 0.00000 -0.00073 2.09128 R16 2.09167 -0.00008 0.00039 0.00000 0.00039 2.09206 A1 1.83990 0.00010 0.00313 0.00000 0.00373 1.84363 A2 1.92811 0.00011 0.00309 0.00000 0.00194 1.93005 A3 1.91036 0.00029 0.00015 0.00000 -0.00177 1.90860 A4 1.87633 -0.00040 0.00531 0.00000 0.00378 1.88011 A5 1.89982 -0.00009 0.00302 0.00000 0.00244 1.90227 A6 2.00182 -0.00002 -0.01340 0.00000 -0.00897 1.99285 A7 2.02529 -0.00027 0.00452 0.00000 0.00388 2.02917 A8 2.11336 0.00072 -0.00691 0.00000 -0.00553 2.10784 A9 2.14388 -0.00044 0.00260 0.00000 0.00192 2.14580 A10 2.15479 -0.00034 -0.00044 0.00000 -0.00109 2.15371 A11 2.08052 0.00054 0.00229 0.00000 0.00367 2.08419 A12 2.04743 -0.00020 -0.00169 0.00000 -0.00234 2.04509 A13 1.95147 -0.00002 -0.00354 0.00000 -0.00469 1.94678 A14 1.92020 -0.00064 -0.00634 0.00000 -0.00679 1.91341 A15 1.88226 0.00056 0.01916 0.00000 0.02182 1.90408 A16 1.85424 0.00008 -0.00098 0.00000 -0.00055 1.85370 A17 1.92949 0.00018 -0.00488 0.00000 -0.00600 1.92349 A18 1.92671 -0.00020 -0.00433 0.00000 -0.00466 1.92205 A19 1.89807 -0.00001 -0.00175 0.00000 -0.00351 1.89456 A20 1.93093 0.00028 -0.00884 0.00000 -0.01078 1.92015 A21 1.94561 -0.00020 0.01758 0.00000 0.02373 1.96933 A22 1.84891 0.00009 0.00022 0.00000 0.00122 1.85014 A23 1.91268 -0.00049 -0.00467 0.00000 -0.00606 1.90662 A24 1.92491 0.00032 -0.00360 0.00000 -0.00591 1.91901 A25 1.99042 -0.00027 0.00557 0.00000 0.01277 2.00318 A26 1.89598 0.00011 0.00087 0.00000 -0.00130 1.89468 A27 1.91388 0.00013 -0.00640 0.00000 -0.00862 1.90526 A28 1.91760 -0.00002 -0.00131 0.00000 -0.00328 1.91432 A29 1.90003 -0.00011 -0.00171 0.00000 -0.00407 1.89596 A30 1.83996 0.00020 0.00275 0.00000 0.00383 1.84379 D1 -0.43926 0.00002 0.05107 0.00000 0.05163 -0.38764 D2 2.73985 -0.00029 0.04159 0.00000 0.04280 2.78265 D3 1.55984 -0.00002 0.05950 0.00000 0.05919 1.61903 D4 -1.54423 -0.00033 0.05002 0.00000 0.05036 -1.49388 D5 -2.60808 -0.00044 0.05848 0.00000 0.05924 -2.54884 D6 0.57103 -0.00075 0.04900 0.00000 0.05041 0.62144 D7 -2.36648 0.00042 -0.13861 0.00000 -0.13857 -2.50505 D8 1.77170 0.00055 -0.14148 0.00000 -0.14220 1.62950 D9 -0.23082 0.00018 -0.14180 0.00000 -0.14144 -0.37227 D10 1.91404 0.00019 -0.14411 0.00000 -0.14339 1.77065 D11 -0.23097 0.00032 -0.14698 0.00000 -0.14702 -0.37799 D12 -2.23349 -0.00004 -0.14729 0.00000 -0.14627 -2.37975 D13 -0.18830 0.00078 -0.14420 0.00000 -0.14406 -0.33236 D14 -2.33330 0.00092 -0.14707 0.00000 -0.14769 -2.48099 D15 1.94736 0.00055 -0.14738 0.00000 -0.14694 1.80043 D16 3.09640 0.00027 0.01161 0.00000 0.01112 3.10752 D17 -0.07791 0.00012 0.02171 0.00000 0.02176 -0.05615 D18 -0.00507 -0.00007 0.00146 0.00000 0.00166 -0.00341 D19 3.10381 -0.00022 0.01157 0.00000 0.01229 3.11610 D20 -2.86134 -0.00007 -0.00706 0.00000 -0.00772 -2.86906 D21 1.36581 0.00024 0.00024 0.00000 0.00017 1.36598 D22 -0.73657 0.00052 -0.00241 0.00000 -0.00350 -0.74007 D23 0.24953 -0.00022 0.00243 0.00000 0.00228 0.25181 D24 -1.80650 0.00010 0.00973 0.00000 0.01016 -1.79634 D25 2.37431 0.00037 0.00708 0.00000 0.00650 2.38080 D26 -1.05362 -0.00040 -0.10256 0.00000 -0.10243 -1.15605 D27 -3.07739 -0.00067 -0.09701 0.00000 -0.09591 3.10989 D28 1.05705 -0.00114 -0.09826 0.00000 -0.09724 0.95981 D29 1.08472 0.00005 -0.09744 0.00000 -0.09777 0.98695 D30 -0.93905 -0.00021 -0.09189 0.00000 -0.09126 -1.03030 D31 -3.08780 -0.00069 -0.09314 0.00000 -0.09258 3.10280 D32 3.13128 0.00015 -0.10410 0.00000 -0.10490 3.02639 D33 1.10751 -0.00012 -0.09855 0.00000 -0.09838 1.00913 D34 -1.04124 -0.00060 -0.09980 0.00000 -0.09971 -1.14094 D35 -0.59790 0.00068 0.16703 0.00000 0.16665 -0.43125 D36 1.53528 0.00062 0.17116 0.00000 0.17154 1.70682 D37 -2.74113 0.00078 0.17278 0.00000 0.17207 -2.56907 D38 1.50420 0.00021 0.17312 0.00000 0.17354 1.67774 D39 -2.64580 0.00015 0.17725 0.00000 0.17843 -2.46737 D40 -0.63903 0.00032 0.17888 0.00000 0.17895 -0.46008 D41 -2.75008 0.00023 0.16867 0.00000 0.16812 -2.58197 D42 -0.61690 0.00016 0.17280 0.00000 0.17301 -0.44389 D43 1.38987 0.00033 0.17443 0.00000 0.17353 1.56341 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.280614 0.001800 NO RMS Displacement 0.073822 0.001200 NO Predicted change in Energy=-2.493101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430343 0.107907 0.237745 2 1 0 2.434642 0.120867 -0.227835 3 1 0 1.606069 0.201559 1.332111 4 6 0 0.630584 1.299442 -0.200010 5 1 0 1.197496 2.153265 -0.558192 6 6 0 -0.705411 1.297674 -0.111678 7 1 0 -1.322743 2.145360 -0.386537 8 6 0 -1.411366 0.060805 0.363944 9 1 0 -2.491111 0.094299 0.129705 10 1 0 -1.336151 -0.009809 1.468622 11 6 0 -0.764150 -1.170497 -0.290003 12 1 0 -0.958184 -1.133441 -1.380598 13 1 0 -1.251483 -2.092719 0.075021 14 6 0 0.752392 -1.247131 -0.047419 15 1 0 0.960554 -1.929966 0.798214 16 1 0 1.228873 -1.712967 -0.931484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107045 0.000000 3 H 1.112335 1.768185 0.000000 4 C 1.500333 2.155096 2.122337 0.000000 5 H 2.207084 2.402147 2.747605 1.085678 0.000000 6 C 2.469633 3.355339 2.937505 1.338913 2.133651 7 H 3.481440 4.271031 3.912806 2.136787 2.526091 8 C 2.844900 3.891733 3.172077 2.453941 3.469133 9 H 3.922965 4.938783 4.271319 3.362449 4.279996 10 H 3.030248 4.136897 2.952959 2.892493 3.899517 11 C 2.593960 3.450181 3.183038 2.837953 3.868769 12 H 3.140866 3.796501 3.964393 3.136382 4.015688 13 H 3.472956 4.310360 3.874222 3.889033 4.942352 14 C 1.541773 2.175760 2.174988 2.554047 3.467232 15 H 2.165122 2.726101 2.290226 3.396235 4.309148 16 H 2.173308 2.304765 2.988569 3.157152 3.884338 6 7 8 9 10 6 C 0.000000 7 H 1.084075 0.000000 8 C 1.501477 2.217306 0.000000 9 H 2.166818 2.416287 1.105368 0.000000 10 H 2.145855 2.843686 1.109485 1.771291 0.000000 11 C 2.475302 3.363964 1.537089 2.181343 2.183379 12 H 2.753974 3.445519 2.162180 2.477544 3.086011 13 H 3.439159 4.263734 2.178694 2.514501 2.507550 14 C 2.933488 3.991263 2.561594 3.514415 2.862054 15 H 3.744463 4.819270 3.126942 4.056913 3.067784 16 H 3.671170 4.657725 3.434423 4.269731 3.903921 11 12 13 14 15 11 C 0.000000 12 H 1.108341 0.000000 13 H 1.105093 1.767785 0.000000 14 C 1.537731 2.171719 2.178423 0.000000 15 H 2.176146 3.010520 2.332939 1.106657 0.000000 16 H 2.162847 2.306680 2.703596 1.107071 1.763785 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 1.339923 0.529640 0.243276 2 1 0 2.296997 0.840718 -0.218015 3 1 0 1.476138 0.668014 1.338532 4 6 0 0.224768 1.432171 -0.195890 5 1 0 0.514701 2.416584 -0.550244 6 6 0 -1.051094 1.034639 -0.113231 7 1 0 -1.890768 1.662295 -0.389299 8 6 0 -1.360827 -0.357147 0.357335 9 1 0 -2.401225 -0.644205 0.118572 10 1 0 -1.272010 -0.405463 1.462204 11 6 0 -0.375708 -1.339725 -0.295904 12 1 0 -0.568128 -1.358684 -1.387249 13 1 0 -0.569402 -2.365926 0.065517 14 6 0 1.094640 -0.964560 -0.047013 15 1 0 1.492649 -1.557538 0.798361 16 1 0 1.690837 -1.265902 -0.929819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6558160 4.5743312 2.5878374 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 146.5418221959 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996273 -0.001393 -0.000409 -0.086247 Ang= -9.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.002081 0.000018 0.023985 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190605504602E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124462 0.000486704 -0.000487010 2 1 -0.000208223 0.000132791 -0.000230522 3 1 0.000088249 0.000044394 -0.000129035 4 6 -0.001551159 0.000410775 0.000824561 5 1 -0.000130445 -0.000112705 0.000093162 6 6 0.001358600 0.000087951 0.000205463 7 1 0.000128739 -0.000128568 0.000048558 8 6 -0.000602940 0.000615057 -0.000544179 9 1 0.000150322 0.000168318 -0.000070556 10 1 -0.000052206 0.000054267 -0.000064188 11 6 -0.000286123 -0.001065542 -0.000068944 12 1 0.000080070 -0.000095148 -0.000025102 13 1 0.000195510 0.000096992 0.000226877 14 6 0.000088894 -0.000883097 0.000201682 15 1 -0.000426895 0.000016921 0.000058876 16 1 0.000043145 0.000170890 -0.000039641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551159 RMS 0.000469736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227710 RMS 0.000246513 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 -1 0 0 Eigenvalues --- 0.00018 0.00455 0.00802 0.01592 0.01713 Eigenvalues --- 0.02802 0.03009 0.03090 0.03268 0.03404 Eigenvalues --- 0.03461 0.03828 0.04653 0.06564 0.06645 Eigenvalues --- 0.07179 0.07493 0.07616 0.08530 0.09215 Eigenvalues --- 0.10095 0.10398 0.10467 0.14249 0.15080 Eigenvalues --- 0.16165 0.24263 0.24848 0.25323 0.25330 Eigenvalues --- 0.25405 0.25426 0.26203 0.27105 0.27416 Eigenvalues --- 0.27929 0.32980 0.34534 0.35974 0.37358 Eigenvalues --- 0.43896 0.71413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.19569566D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93972 0.06028 Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.10380212 RMS(Int)= 0.04364985 Iteration 2 RMS(Cart)= 0.04019106 RMS(Int)= 0.00300401 Iteration 3 RMS(Cart)= 0.00122686 RMS(Int)= 0.00280139 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00280139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09201 -0.00009 0.00005 0.00262 0.00267 2.09468 R2 2.10201 -0.00011 0.00006 0.00093 0.00099 2.10300 R3 2.83522 0.00024 0.00006 -0.00322 -0.00317 2.83205 R4 2.91353 0.00099 -0.00003 -0.00014 -0.00279 2.91074 R5 2.05163 -0.00019 0.00007 0.00413 0.00420 2.05584 R6 2.53018 -0.00123 0.00018 -0.00200 0.00001 2.53018 R7 2.04860 -0.00019 0.00000 0.00210 0.00210 2.05071 R8 2.83738 -0.00002 0.00012 0.00002 0.00220 2.83958 R9 2.08884 -0.00013 -0.00002 0.00008 0.00006 2.08891 R10 2.09662 -0.00007 -0.00006 -0.00083 -0.00089 2.09574 R11 2.90468 0.00072 -0.00013 0.00059 0.00166 2.90634 R12 2.09446 0.00001 0.00003 0.00131 0.00135 2.09581 R13 2.08832 -0.00009 -0.00003 -0.00035 -0.00037 2.08795 R14 2.90589 0.00023 -0.00029 -0.00663 -0.00911 2.89678 R15 2.09128 -0.00005 0.00004 0.00189 0.00193 2.09321 R16 2.09206 -0.00002 -0.00002 -0.00070 -0.00072 2.09134 A1 1.84363 0.00005 -0.00021 -0.00461 -0.00635 1.83728 A2 1.93005 0.00005 -0.00011 -0.01426 -0.01150 1.91856 A3 1.90860 0.00015 0.00010 -0.00308 0.00156 1.91016 A4 1.88011 -0.00022 -0.00021 -0.00988 -0.00608 1.87403 A5 1.90227 -0.00005 -0.00014 -0.00411 -0.00235 1.89992 A6 1.99285 0.00002 0.00051 0.03311 0.02230 2.01514 A7 2.02917 -0.00010 -0.00022 -0.01718 -0.01484 2.01433 A8 2.10784 0.00027 0.00031 0.02958 0.02461 2.13244 A9 2.14580 -0.00017 -0.00011 -0.01283 -0.01027 2.13553 A10 2.15371 -0.00016 0.00006 -0.00871 -0.00694 2.14676 A11 2.08419 0.00025 -0.00021 0.01610 0.01247 2.09666 A12 2.04509 -0.00010 0.00013 -0.00751 -0.00568 2.03941 A13 1.94678 -0.00004 0.00027 -0.00259 -0.00048 1.94630 A14 1.91341 -0.00026 0.00039 0.00023 0.00044 1.91385 A15 1.90408 0.00026 -0.00124 -0.00471 -0.00866 1.89542 A16 1.85370 0.00005 0.00003 0.00171 0.00137 1.85507 A17 1.92349 0.00007 0.00034 0.00205 0.00328 1.92676 A18 1.92205 -0.00009 0.00026 0.00360 0.00446 1.92651 A19 1.89456 0.00005 0.00020 0.00283 0.00552 1.90007 A20 1.92015 0.00013 0.00061 0.00788 0.01112 1.93126 A21 1.96933 -0.00015 -0.00135 -0.01164 -0.02157 1.94777 A22 1.85014 0.00005 -0.00007 0.00184 0.00042 1.85055 A23 1.90662 -0.00017 0.00034 0.00118 0.00304 1.90966 A24 1.91901 0.00011 0.00034 -0.00124 0.00276 1.92177 A25 2.00318 -0.00013 -0.00072 0.00198 -0.01248 1.99071 A26 1.89468 0.00012 0.00007 -0.00161 0.00259 1.89727 A27 1.90526 0.00005 0.00049 0.00649 0.01115 1.91641 A28 1.91432 -0.00001 0.00019 -0.00773 -0.00409 1.91022 A29 1.89596 -0.00010 0.00023 0.00208 0.00715 1.90311 A30 1.84379 0.00009 -0.00022 -0.00143 -0.00369 1.84010 D1 -0.38764 0.00002 -0.00293 -0.17582 -0.18032 -0.56796 D2 2.78265 -0.00011 -0.00243 -0.15964 -0.16463 2.61802 D3 1.61903 -0.00002 -0.00336 -0.19440 -0.19711 1.42192 D4 -1.49388 -0.00015 -0.00286 -0.17822 -0.18142 -1.67530 D5 -2.54884 -0.00023 -0.00336 -0.18535 -0.19003 -2.73887 D6 0.62144 -0.00036 -0.00286 -0.16918 -0.17434 0.44710 D7 -2.50505 0.00025 0.00787 0.30081 0.30843 -2.19662 D8 1.62950 0.00027 0.00807 0.31076 0.32044 1.94994 D9 -0.37227 0.00007 0.00803 0.30988 0.31745 -0.05482 D10 1.77065 0.00015 0.00814 0.31023 0.31643 2.08708 D11 -0.37799 0.00016 0.00835 0.32018 0.32844 -0.04955 D12 -2.37975 -0.00004 0.00830 0.31930 0.32545 -2.05431 D13 -0.33236 0.00045 0.00818 0.30389 0.31103 -0.02133 D14 -2.48099 0.00046 0.00839 0.31384 0.32303 -2.15796 D15 1.80043 0.00026 0.00834 0.31296 0.32004 2.12047 D16 3.10752 0.00010 -0.00063 -0.01906 -0.01940 3.08812 D17 -0.05615 0.00003 -0.00124 -0.02555 -0.02700 -0.08315 D18 -0.00341 -0.00004 -0.00009 -0.00177 -0.00261 -0.00602 D19 3.11610 -0.00011 -0.00070 -0.00826 -0.01020 3.10590 D20 -2.86906 -0.00003 0.00044 0.08444 0.08519 -2.78387 D21 1.36598 0.00010 -0.00001 0.08375 0.08351 1.44949 D22 -0.74007 0.00021 0.00020 0.08211 0.08313 -0.65694 D23 0.25181 -0.00010 -0.00013 0.07831 0.07801 0.32982 D24 -1.79634 0.00003 -0.00058 0.07762 0.07633 -1.72000 D25 2.38080 0.00014 -0.00037 0.07598 0.07595 2.45675 D26 -1.15605 -0.00014 0.00582 0.07158 0.07682 -1.07923 D27 3.10989 -0.00030 0.00545 0.06347 0.06696 -3.10634 D28 0.95981 -0.00042 0.00552 0.06750 0.07056 1.03037 D29 0.98695 0.00003 0.00555 0.06656 0.07263 1.05958 D30 -1.03030 -0.00013 0.00518 0.05846 0.06277 -0.96753 D31 3.10280 -0.00025 0.00526 0.06249 0.06638 -3.11401 D32 3.02639 0.00007 0.00596 0.07203 0.07898 3.10537 D33 1.00913 -0.00008 0.00559 0.06393 0.06912 1.07825 D34 -1.14094 -0.00021 0.00566 0.06796 0.07272 -1.06822 D35 -0.43125 0.00015 -0.00946 -0.25597 -0.26457 -0.69582 D36 1.70682 0.00021 -0.00974 -0.26266 -0.27312 1.43370 D37 -2.56907 0.00026 -0.00977 -0.26738 -0.27580 -2.84486 D38 1.67774 0.00000 -0.00985 -0.25921 -0.26957 1.40817 D39 -2.46737 0.00006 -0.01013 -0.26590 -0.27812 -2.74549 D40 -0.46008 0.00010 -0.01016 -0.27062 -0.28079 -0.74087 D41 -2.58197 0.00001 -0.00955 -0.25701 -0.26574 -2.84770 D42 -0.44389 0.00008 -0.00982 -0.26371 -0.27429 -0.71818 D43 1.56341 0.00012 -0.00985 -0.26842 -0.27696 1.28644 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.501086 0.001800 NO RMS Displacement 0.139474 0.001200 NO Predicted change in Energy=-2.473500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452120 0.103673 0.147577 2 1 0 2.356655 0.090936 -0.492999 3 1 0 1.830159 0.235804 1.185884 4 6 0 0.612113 1.301154 -0.178607 5 1 0 1.162166 2.185963 -0.491793 6 6 0 -0.719827 1.296410 -0.042187 7 1 0 -1.336122 2.170044 -0.228140 8 6 0 -1.433463 0.033265 0.349120 9 1 0 -2.503714 0.070784 0.075136 10 1 0 -1.398537 -0.088938 1.450830 11 6 0 -0.744173 -1.154313 -0.343618 12 1 0 -0.826425 -1.025711 -1.442115 13 1 0 -1.265393 -2.099426 -0.107219 14 6 0 0.734334 -1.255532 0.048291 15 1 0 0.822956 -1.776028 1.022039 16 1 0 1.257503 -1.903436 -0.680596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108460 0.000000 3 H 1.112858 1.765455 0.000000 4 C 1.498656 2.146369 2.116705 0.000000 5 H 2.197454 2.411628 2.657806 1.087902 0.000000 6 C 2.485153 3.334837 3.022494 1.338916 2.129635 7 H 3.490752 4.246109 3.970653 2.133786 2.512212 8 C 2.893469 3.882973 3.375266 2.463822 3.475418 9 H 3.956634 4.893503 4.476991 3.359550 4.270137 10 H 3.140352 4.232291 3.255784 2.937708 3.937786 11 C 2.578275 3.344861 3.301361 2.809993 3.848835 12 H 2.999065 3.504243 3.944013 3.013328 3.895184 13 H 3.507626 4.250381 4.087525 3.885109 4.940192 14 C 1.540296 2.176671 2.172334 2.569643 3.509789 15 H 2.166519 2.851863 2.255831 3.309843 4.254895 16 H 2.179961 2.284917 2.896210 3.307253 4.094866 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 C 1.502642 2.215520 0.000000 9 H 2.167528 2.421186 1.105401 0.000000 10 H 2.146843 2.815286 1.109017 1.771853 0.000000 11 C 2.469311 3.378622 1.537968 2.184537 2.187066 12 H 2.713560 3.456353 2.167590 2.513494 3.094186 13 H 3.439996 4.271767 2.187433 2.505294 2.547019 14 C 2.938567 4.012203 2.539850 3.499255 2.806634 15 H 3.598977 4.668624 2.969476 3.920979 2.822263 16 H 3.815287 4.850242 3.471660 4.314560 3.858747 11 12 13 14 15 11 C 0.000000 12 H 1.109053 0.000000 13 H 1.104895 1.768475 0.000000 14 C 1.532912 2.170275 2.176063 0.000000 15 H 2.169664 3.058674 2.396041 1.107680 0.000000 16 H 2.163665 2.386015 2.594644 1.106690 1.761825 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 1.368757 0.522585 0.160248 2 1 0 2.246636 0.769619 -0.469820 3 1 0 1.680560 0.757532 1.202377 4 6 0 0.224792 1.429081 -0.179724 5 1 0 0.501927 2.434415 -0.489610 6 6 0 -1.051461 1.042799 -0.058638 7 1 0 -1.889991 1.703150 -0.254693 8 6 0 -1.377820 -0.371883 0.328788 9 1 0 -2.410558 -0.642678 0.042368 10 1 0 -1.322587 -0.478938 1.431243 11 6 0 -0.368827 -1.312096 -0.351858 12 1 0 -0.471269 -1.212473 -1.451667 13 1 0 -0.600136 -2.366941 -0.118213 14 6 0 1.071849 -0.985320 0.057400 15 1 0 1.294204 -1.458572 1.033896 16 1 0 1.767477 -1.456110 -0.663170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6805773 4.5601165 2.5750175 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 146.5159692118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000722 0.002594 0.003738 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250496001854E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003443316 0.000370018 -0.001032755 2 1 -0.000517551 0.000048277 -0.000508689 3 1 0.000238765 -0.000112735 -0.000143040 4 6 -0.002605588 0.001570491 0.002099641 5 1 -0.000332521 -0.000293294 0.000104622 6 6 0.001002429 -0.000492008 -0.000440044 7 1 0.000188627 -0.000357445 0.000011604 8 6 0.000343169 0.000692830 -0.001315611 9 1 0.000364047 0.000235680 -0.000095179 10 1 -0.000166674 -0.000124820 -0.000139331 11 6 -0.001745593 -0.000932185 -0.000719135 12 1 -0.000161932 -0.000115773 0.000213272 13 1 -0.000043558 0.000403383 0.000570259 14 6 0.000291230 -0.001505565 0.001557717 15 1 -0.000537023 0.000038598 0.000015154 16 1 0.000238857 0.000574547 -0.000178485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443316 RMS 0.000938066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831752 RMS 0.000468717 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.99D-04 DEPred=-2.47D-04 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 2.5227D-01 4.1073D+00 Trust test= 2.42D+00 RLast= 1.37D+00 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- -0.00029 0.00260 0.00627 0.01540 0.01634 Eigenvalues --- 0.02797 0.03003 0.03084 0.03176 0.03359 Eigenvalues --- 0.03415 0.03744 0.04469 0.06511 0.06614 Eigenvalues --- 0.07162 0.07481 0.07607 0.08499 0.09136 Eigenvalues --- 0.10084 0.10389 0.10463 0.13837 0.14267 Eigenvalues --- 0.15375 0.23451 0.24715 0.25314 0.25323 Eigenvalues --- 0.25401 0.25422 0.26101 0.26982 0.27164 Eigenvalues --- 0.27911 0.31597 0.33912 0.35593 0.36413 Eigenvalues --- 0.43526 0.70886 Use linear search instead of GDIIS. RFO step: Lambda=-1.36279099D-03 EMin=-2.88500716D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09614557 RMS(Int)= 0.02318406 Iteration 2 RMS(Cart)= 0.02200697 RMS(Int)= 0.00207734 Iteration 3 RMS(Cart)= 0.00046113 RMS(Int)= 0.00203433 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00203433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09468 -0.00013 0.00000 0.00001 0.00001 2.09470 R2 2.10300 -0.00007 0.00000 -0.00432 -0.00432 2.09868 R3 2.83205 0.00155 0.00000 0.00933 0.00804 2.84009 R4 2.91074 0.00183 0.00000 0.01080 0.00939 2.92013 R5 2.05584 -0.00044 0.00000 0.00195 0.00195 2.05779 R6 2.53018 -0.00138 0.00000 -0.00486 -0.00474 2.52544 R7 2.05071 -0.00040 0.00000 0.00155 0.00155 2.05226 R8 2.83958 -0.00075 0.00000 -0.01097 -0.00951 2.83007 R9 2.08891 -0.00032 0.00000 0.00140 0.00140 2.09030 R10 2.09574 -0.00013 0.00000 0.00216 0.00216 2.09790 R11 2.90634 -0.00041 0.00000 -0.01378 -0.01280 2.89354 R12 2.09581 -0.00021 0.00000 -0.00455 -0.00455 2.09126 R13 2.08795 -0.00020 0.00000 0.00116 0.00116 2.08911 R14 2.89678 0.00158 0.00000 0.00756 0.00774 2.90453 R15 2.09321 -0.00005 0.00000 -0.00264 -0.00264 2.09057 R16 2.09134 -0.00011 0.00000 0.00045 0.00045 2.09179 A1 1.83728 0.00002 0.00000 0.00978 0.00866 1.84594 A2 1.91856 0.00038 0.00000 -0.01448 -0.01183 1.90673 A3 1.91016 0.00050 0.00000 -0.00444 -0.00234 1.90782 A4 1.87403 0.00012 0.00000 0.01207 0.01523 1.88925 A5 1.89992 -0.00007 0.00000 0.00318 0.00621 1.90614 A6 2.01514 -0.00089 0.00000 -0.00415 -0.01360 2.00154 A7 2.01433 -0.00017 0.00000 -0.02126 -0.01833 1.99599 A8 2.13244 0.00059 0.00000 0.03890 0.03212 2.16456 A9 2.13553 -0.00040 0.00000 -0.01583 -0.01290 2.12263 A10 2.14676 -0.00021 0.00000 -0.01074 -0.00898 2.13778 A11 2.09666 0.00050 0.00000 0.02176 0.01793 2.11459 A12 2.03941 -0.00029 0.00000 -0.01037 -0.00860 2.03081 A13 1.94630 -0.00016 0.00000 -0.00813 -0.00763 1.93867 A14 1.91385 -0.00026 0.00000 -0.00532 -0.00572 1.90814 A15 1.89542 0.00058 0.00000 0.02503 0.02468 1.92010 A16 1.85507 0.00009 0.00000 -0.00496 -0.00506 1.85001 A17 1.92676 -0.00011 0.00000 -0.00240 -0.00142 1.92534 A18 1.92651 -0.00017 0.00000 -0.00525 -0.00608 1.92043 A19 1.90007 -0.00015 0.00000 0.01203 0.01346 1.91354 A20 1.93126 -0.00007 0.00000 -0.01531 -0.01418 1.91708 A21 1.94777 -0.00014 0.00000 -0.00483 -0.00921 1.93855 A22 1.85055 0.00009 0.00000 0.00703 0.00642 1.85697 A23 1.90966 -0.00006 0.00000 0.00494 0.00571 1.91538 A24 1.92177 0.00034 0.00000 -0.00282 -0.00118 1.92059 A25 1.99071 0.00002 0.00000 0.01569 0.00769 1.99840 A26 1.89727 0.00005 0.00000 0.01006 0.01258 1.90985 A27 1.91641 -0.00017 0.00000 -0.02490 -0.02257 1.89384 A28 1.91022 0.00005 0.00000 -0.00565 -0.00362 1.90660 A29 1.90311 -0.00015 0.00000 -0.00682 -0.00417 1.89893 A30 1.84010 0.00021 0.00000 0.01142 0.01030 1.85041 D1 -0.56796 -0.00019 0.00000 -0.22503 -0.22521 -0.79316 D2 2.61802 -0.00061 0.00000 -0.26937 -0.27041 2.34760 D3 1.42192 0.00009 0.00000 -0.21435 -0.21291 1.20900 D4 -1.67530 -0.00032 0.00000 -0.25869 -0.25812 -1.93342 D5 -2.73887 -0.00050 0.00000 -0.20393 -0.20256 -2.94144 D6 0.44710 -0.00091 0.00000 -0.24827 -0.24777 0.19933 D7 -2.19662 0.00052 0.00000 0.28453 0.28516 -1.91145 D8 1.94994 0.00040 0.00000 0.27360 0.27495 2.22489 D9 -0.05482 0.00021 0.00000 0.26786 0.26811 0.21329 D10 2.08708 0.00027 0.00000 0.27357 0.27272 2.35980 D11 -0.04955 0.00015 0.00000 0.26263 0.26251 0.21296 D12 -2.05431 -0.00004 0.00000 0.25690 0.25566 -1.79864 D13 -0.02133 0.00077 0.00000 0.25830 0.25757 0.23624 D14 -2.15796 0.00065 0.00000 0.24737 0.24736 -1.91061 D15 2.12047 0.00046 0.00000 0.24163 0.24051 2.36098 D16 3.08812 0.00018 0.00000 0.04290 0.04485 3.13296 D17 -0.08315 0.00013 0.00000 0.06991 0.07226 -0.01089 D18 -0.00602 -0.00027 0.00000 -0.00452 -0.00349 -0.00951 D19 3.10590 -0.00032 0.00000 0.02249 0.02392 3.12982 D20 -2.78387 -0.00012 0.00000 0.05674 0.05695 -2.72692 D21 1.44949 0.00003 0.00000 0.07115 0.07124 1.52073 D22 -0.65694 0.00004 0.00000 0.06538 0.06692 -0.59002 D23 0.32982 -0.00017 0.00000 0.08208 0.08272 0.41254 D24 -1.72000 -0.00002 0.00000 0.09648 0.09701 -1.62299 D25 2.45675 -0.00001 0.00000 0.09071 0.09269 2.54945 D26 -1.07923 -0.00021 0.00000 -0.05823 -0.05891 -1.13813 D27 -3.10634 -0.00019 0.00000 -0.06514 -0.06642 3.11043 D28 1.03037 -0.00048 0.00000 -0.04713 -0.04870 0.98167 D29 1.05958 -0.00009 0.00000 -0.05345 -0.05295 1.00663 D30 -0.96753 -0.00007 0.00000 -0.06035 -0.06047 -1.02800 D31 -3.11401 -0.00036 0.00000 -0.04234 -0.04275 3.12643 D32 3.10537 -0.00015 0.00000 -0.06420 -0.06367 3.04170 D33 1.07825 -0.00013 0.00000 -0.07110 -0.07118 1.00707 D34 -1.06822 -0.00042 0.00000 -0.05309 -0.05346 -1.12168 D35 -0.69582 0.00023 0.00000 -0.12267 -0.12258 -0.81841 D36 1.43370 0.00035 0.00000 -0.10292 -0.10351 1.33019 D37 -2.84486 0.00055 0.00000 -0.09613 -0.09550 -2.94036 D38 1.40817 -0.00009 0.00000 -0.10741 -0.10785 1.30032 D39 -2.74549 0.00003 0.00000 -0.08766 -0.08878 -2.83427 D40 -0.74087 0.00022 0.00000 -0.08087 -0.08077 -0.82163 D41 -2.84770 0.00018 0.00000 -0.09766 -0.09742 -2.94512 D42 -0.71818 0.00030 0.00000 -0.07791 -0.07834 -0.79652 D43 1.28644 0.00049 0.00000 -0.07112 -0.07033 1.21612 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.452192 0.001800 NO RMS Displacement 0.114404 0.001200 NO Predicted change in Energy=-1.438760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485348 0.101303 0.079421 2 1 0 2.239727 0.074114 -0.732288 3 1 0 2.060379 0.222109 1.021823 4 6 0 0.611288 1.311130 -0.096869 5 1 0 1.153912 2.228883 -0.318384 6 6 0 -0.721239 1.291819 0.003046 7 1 0 -1.328482 2.183537 -0.121481 8 6 0 -1.458152 0.020792 0.293357 9 1 0 -2.503021 0.075906 -0.065470 10 1 0 -1.519310 -0.125729 1.392106 11 6 0 -0.735460 -1.163602 -0.354316 12 1 0 -0.768462 -1.062203 -1.455814 13 1 0 -1.263806 -2.103839 -0.111517 14 6 0 0.725574 -1.243779 0.116162 15 1 0 0.755990 -1.655630 1.142473 16 1 0 1.266066 -1.970163 -0.520644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108467 0.000000 3 H 1.110575 1.769456 0.000000 4 C 1.502911 2.141443 2.130094 0.000000 5 H 2.189680 2.448130 2.577786 1.088936 0.000000 6 C 2.508424 3.284942 3.149537 1.336407 2.120754 7 H 3.506237 4.189852 4.079059 2.127065 2.490603 8 C 2.952362 3.837851 3.598784 2.469783 3.474589 9 H 3.991081 4.789395 4.693421 3.350475 4.251168 10 H 3.286739 4.322423 3.615559 2.970026 3.951719 11 C 2.592316 3.244463 3.410377 2.829188 3.883294 12 H 2.964853 3.296043 3.973724 3.063193 3.977501 13 H 3.529442 4.171760 4.212446 3.895922 4.965948 14 C 1.545267 2.179304 2.179622 2.566320 3.525859 15 H 2.179187 2.950969 2.289517 3.218473 4.169159 16 H 2.167749 2.274177 2.795746 3.372715 4.205411 6 7 8 9 10 6 C 0.000000 7 H 1.086007 0.000000 8 C 1.497608 2.205985 0.000000 9 H 2.158213 2.413459 1.106140 0.000000 10 H 2.139123 2.767683 1.110161 1.769992 0.000000 11 C 2.481330 3.407231 1.531193 2.178092 2.177519 12 H 2.769823 3.553715 2.169827 2.497408 3.090535 13 H 3.440639 4.287875 2.171578 2.507801 2.497816 14 C 2.921527 4.002763 2.529663 3.492619 2.813818 15 H 3.488259 4.547724 2.904102 3.883104 2.753162 16 H 3.855406 4.913678 3.471003 4.312726 3.849528 11 12 13 14 15 11 C 0.000000 12 H 1.106648 0.000000 13 H 1.105508 1.771301 0.000000 14 C 1.537010 2.176286 2.179260 0.000000 15 H 2.169537 3.070375 2.419289 1.106282 0.000000 16 H 2.164327 2.416244 2.566224 1.106927 1.767786 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 1.477112 0.253841 0.077565 2 1 0 2.237459 0.287454 -0.728313 3 1 0 2.029392 0.446217 1.021680 4 6 0 0.490065 1.368802 -0.125755 5 1 0 0.941865 2.331640 -0.359423 6 6 0 -0.834941 1.220273 -0.034738 7 1 0 -1.525688 2.045795 -0.178933 8 6 0 -1.445999 -0.112033 0.272508 9 1 0 -2.488112 -0.165853 -0.094440 10 1 0 -1.501914 -0.245586 1.373187 11 6 0 -0.605004 -1.230251 -0.349479 12 1 0 -0.638338 -1.150895 -1.452775 13 1 0 -1.040572 -2.213704 -0.094043 14 6 0 0.852750 -1.158609 0.132412 15 1 0 0.914630 -1.548374 1.165909 16 1 0 1.467381 -1.838828 -0.487926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6845429 4.5375746 2.5425855 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 146.3491188804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995450 0.003752 0.000752 0.095210 Ang= 10.94 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(RPM6) = -0.374241154285E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004652832 -0.000266263 -0.000653111 2 1 -0.000395335 0.000366110 -0.000276574 3 1 0.000021147 -0.000329628 -0.000341886 4 6 0.002591644 0.000179583 -0.000343174 5 1 0.000047099 0.000215893 0.000342694 6 6 0.001129466 0.000555897 0.000852973 7 1 0.000024337 0.000108571 0.000158090 8 6 -0.002903603 0.001139725 0.000434367 9 1 -0.000151275 0.000055799 -0.000205367 10 1 -0.000242109 0.000218130 0.000207219 11 6 0.002480089 -0.001801045 0.000468781 12 1 0.000099709 0.000261516 -0.000235286 13 1 0.000693919 -0.000484593 -0.000388219 14 6 0.001525967 -0.000204876 -0.000860185 15 1 -0.000240100 0.000810903 0.000165766 16 1 -0.000028125 -0.000825723 0.000673913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652832 RMS 0.001097939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227834 RMS 0.000677247 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.24D-03 DEPred=-1.44D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 4.2426D-01 3.1804D+00 Trust test= 8.60D-01 RLast= 1.06D+00 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00290 0.00065 0.00772 0.01455 0.01683 Eigenvalues --- 0.02731 0.02900 0.03021 0.03089 0.03333 Eigenvalues --- 0.03447 0.03720 0.04076 0.06498 0.06609 Eigenvalues --- 0.07173 0.07474 0.07608 0.08463 0.09423 Eigenvalues --- 0.10086 0.10396 0.10474 0.13539 0.14801 Eigenvalues --- 0.16294 0.24150 0.24782 0.25313 0.25352 Eigenvalues --- 0.25398 0.25443 0.25880 0.26853 0.27444 Eigenvalues --- 0.27994 0.32209 0.34935 0.35522 0.38659 Eigenvalues --- 0.42722 0.70189 RFO step: Lambda=-5.70967340D-03 EMin=-2.90109062D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11484906 RMS(Int)= 0.17779461 Iteration 2 RMS(Cart)= 0.10527284 RMS(Int)= 0.08073191 Iteration 3 RMS(Cart)= 0.07130751 RMS(Int)= 0.01850317 Iteration 4 RMS(Cart)= 0.00868074 RMS(Int)= 0.01532086 Iteration 5 RMS(Cart)= 0.00011310 RMS(Int)= 0.01532047 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.01532047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09470 -0.00008 0.00003 0.01679 0.01682 2.11151 R2 2.09868 -0.00032 -0.00863 0.00615 -0.00248 2.09620 R3 2.84009 -0.00168 0.01608 -0.02749 -0.01574 2.82435 R4 2.92013 -0.00146 0.01879 -0.05215 -0.04759 2.87254 R5 2.05779 0.00014 0.00391 0.01093 0.01483 2.07262 R6 2.52544 0.00011 -0.00948 0.02722 0.02738 2.55282 R7 2.05226 0.00006 0.00309 0.00517 0.00827 2.06052 R8 2.83007 0.00153 -0.01903 0.02896 0.02495 2.85502 R9 2.09030 0.00021 0.00279 0.00766 0.01046 2.10076 R10 2.09790 0.00019 0.00432 -0.00812 -0.00380 2.09410 R11 2.89354 0.00323 -0.02561 0.01321 -0.00804 2.88550 R12 2.09126 0.00026 -0.00909 0.00817 -0.00092 2.09034 R13 2.08911 0.00000 0.00232 0.00980 0.01212 2.10122 R14 2.90453 -0.00122 0.01549 -0.05638 -0.05033 2.85420 R15 2.09057 -0.00015 -0.00528 0.01397 0.00869 2.09926 R16 2.09179 0.00014 0.00090 0.00364 0.00454 2.09633 A1 1.84594 0.00042 0.01731 -0.04198 -0.03237 1.81357 A2 1.90673 -0.00104 -0.02366 0.00460 -0.00654 1.90019 A3 1.90782 -0.00053 -0.00468 -0.00439 0.00269 1.91050 A4 1.88925 -0.00082 0.03045 -0.00382 0.05323 1.94248 A5 1.90614 -0.00101 0.01243 0.02935 0.06402 1.97016 A6 2.00154 0.00280 -0.02721 0.01171 -0.07866 1.92288 A7 1.99599 0.00059 -0.03666 0.00908 -0.00852 1.98747 A8 2.16456 -0.00107 0.06425 -0.02007 0.00387 2.16843 A9 2.12263 0.00048 -0.02580 0.01110 0.00374 2.12636 A10 2.13778 -0.00005 -0.01796 0.00987 0.00139 2.13917 A11 2.11459 -0.00002 0.03587 -0.02555 -0.00963 2.10496 A12 2.03081 0.00006 -0.01719 0.01565 0.00752 2.03833 A13 1.93867 0.00022 -0.01526 0.00380 -0.00171 1.93696 A14 1.90814 -0.00012 -0.01144 0.02757 0.01231 1.92044 A15 1.92010 -0.00042 0.04936 -0.06206 -0.02284 1.89726 A16 1.85001 -0.00010 -0.01012 0.00452 -0.00698 1.84303 A17 1.92534 0.00049 -0.00285 -0.00469 -0.00401 1.92133 A18 1.92043 -0.00006 -0.01216 0.03482 0.02448 1.94491 A19 1.91354 -0.00012 0.02692 0.02350 0.06090 1.97444 A20 1.91708 0.00045 -0.02837 0.02837 0.01182 1.92890 A21 1.93855 0.00029 -0.01843 -0.04614 -0.10236 1.83620 A22 1.85697 0.00003 0.01283 -0.03163 -0.02523 1.83174 A23 1.91538 -0.00025 0.01143 0.02882 0.04631 1.96169 A24 1.92059 -0.00041 -0.00236 -0.00167 0.01255 1.93314 A25 1.99840 -0.00118 0.01538 -0.05178 -0.10535 1.89305 A26 1.90985 -0.00001 0.02516 0.00299 0.04729 1.95714 A27 1.89384 0.00080 -0.04514 0.05850 0.03703 1.93086 A28 1.90660 0.00054 -0.00725 0.01638 0.02552 1.93211 A29 1.89893 0.00014 -0.00835 0.02918 0.04758 1.94651 A30 1.85041 -0.00023 0.02061 -0.05594 -0.04636 1.80405 D1 -0.79316 0.00028 -0.45041 -0.04974 -0.50437 -1.29754 D2 2.34760 0.00025 -0.54083 0.08868 -0.45819 1.88941 D3 1.20900 -0.00020 -0.42583 -0.09898 -0.51776 0.69125 D4 -1.93342 -0.00023 -0.51624 0.03944 -0.47157 -2.40499 D5 -2.94144 -0.00022 -0.40513 -0.05594 -0.45136 2.89039 D6 0.19933 -0.00026 -0.49554 0.08248 -0.40517 -0.20584 D7 -1.91145 0.00007 0.57033 0.08739 0.65538 -1.25607 D8 2.22489 0.00021 0.54991 0.10070 0.66316 2.88805 D9 0.21329 0.00004 0.53622 0.13352 0.67076 0.88405 D10 2.35980 0.00041 0.54543 0.12374 0.65657 3.01637 D11 0.21296 0.00055 0.52501 0.13704 0.66435 0.87730 D12 -1.79864 0.00039 0.51133 0.16987 0.67195 -1.12670 D13 0.23624 0.00031 0.51513 0.09843 0.59671 0.83294 D14 -1.91061 0.00044 0.49471 0.11174 0.60448 -1.30612 D15 2.36098 0.00028 0.48102 0.14456 0.61208 2.97306 D16 3.13296 0.00040 0.08969 -0.11270 -0.01786 3.11510 D17 -0.01089 0.00021 0.14453 -0.12860 0.02651 0.01563 D18 -0.00951 0.00036 -0.00699 0.03538 0.03185 0.02233 D19 3.12982 0.00017 0.04785 0.01947 0.07622 -3.07714 D20 -2.72692 0.00038 0.11390 0.05478 0.16563 -2.56129 D21 1.52073 0.00044 0.14249 0.03030 0.16770 1.68843 D22 -0.59002 0.00086 0.13385 0.00871 0.14417 -0.44584 D23 0.41254 0.00020 0.16544 0.03981 0.20752 0.62006 D24 -1.62299 0.00026 0.19403 0.01533 0.20958 -1.41341 D25 2.54945 0.00068 0.18539 -0.00626 0.18606 2.73551 D26 -1.13813 -0.00025 -0.11781 0.16108 0.03842 -1.09971 D27 3.11043 -0.00048 -0.13284 0.16927 0.02497 3.13539 D28 0.98167 -0.00045 -0.09740 0.18282 0.06632 1.04799 D29 1.00663 0.00007 -0.10591 0.12075 0.01867 1.02529 D30 -1.02800 -0.00016 -0.12093 0.12894 0.00521 -1.02279 D31 3.12643 -0.00013 -0.08549 0.14249 0.04656 -3.11019 D32 3.04170 0.00020 -0.12733 0.14425 0.02241 3.06411 D33 1.00707 -0.00002 -0.14236 0.15244 0.00895 1.01603 D34 -1.12168 0.00000 -0.10692 0.16600 0.05030 -1.07138 D35 -0.81841 0.00026 -0.24517 -0.23216 -0.46592 -1.28432 D36 1.33019 -0.00017 -0.20702 -0.25256 -0.46032 0.86987 D37 -2.94036 -0.00008 -0.19099 -0.29427 -0.47456 2.86827 D38 1.30032 0.00014 -0.21571 -0.21357 -0.42880 0.87152 D39 -2.83427 -0.00029 -0.17756 -0.23397 -0.42321 3.02571 D40 -0.82163 -0.00020 -0.16153 -0.27568 -0.43744 -1.25907 D41 -2.94512 -0.00022 -0.19483 -0.23600 -0.42379 2.91428 D42 -0.79652 -0.00065 -0.15669 -0.25640 -0.41820 -1.21472 D43 1.21612 -0.00055 -0.14066 -0.29811 -0.43243 0.78368 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 1.134278 0.001800 NO RMS Displacement 0.280835 0.001200 NO Predicted change in Energy=-7.203563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475932 0.063798 -0.093402 2 1 0 1.846898 -0.052827 -1.140917 3 1 0 2.401967 0.180802 0.505954 4 6 0 0.621383 1.287571 -0.016591 5 1 0 1.187599 2.226591 -0.040648 6 6 0 -0.721931 1.268998 0.125122 7 1 0 -1.316593 2.179676 0.202410 8 6 0 -1.465429 -0.041349 0.238026 9 1 0 -2.470984 0.029921 -0.230587 10 1 0 -1.649780 -0.282610 1.303768 11 6 0 -0.643846 -1.131115 -0.446777 12 1 0 -0.509388 -0.957256 -1.530882 13 1 0 -1.161895 -2.112411 -0.375702 14 6 0 0.669694 -1.163964 0.298052 15 1 0 0.498288 -1.220167 1.394188 16 1 0 1.238437 -2.091011 0.079590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117365 0.000000 3 H 1.109260 1.753530 0.000000 4 C 1.494582 2.136040 2.160665 0.000000 5 H 2.182566 2.615533 2.441048 1.096785 0.000000 6 C 2.516121 3.154197 3.329856 1.350896 2.142609 7 H 3.516055 4.098326 4.232650 2.144659 2.516398 8 C 2.961841 3.587914 3.883025 2.487095 3.501395 9 H 3.949445 4.413577 4.930609 3.345177 4.271612 10 H 3.441244 4.272709 4.155467 3.060555 4.019237 11 C 2.458892 2.801489 3.450478 2.763315 3.846209 12 H 2.655258 2.553850 3.730933 2.934445 3.903517 13 H 3.431283 3.725624 4.328654 3.856023 4.945636 14 C 1.520084 2.165887 2.202813 2.472116 3.446564 15 H 2.194830 3.099708 2.525008 2.879965 3.796583 16 H 2.174749 2.452358 2.587803 3.435816 4.319576 6 7 8 9 10 6 C 0.000000 7 H 1.090381 0.000000 8 C 1.510809 2.226291 0.000000 9 H 2.172792 2.478215 1.111674 0.000000 10 H 2.158147 2.717877 1.108151 1.768134 0.000000 11 C 2.468544 3.440257 1.526939 2.175587 2.190039 12 H 2.782755 3.673721 2.209510 2.552086 3.129038 13 H 3.446493 4.333607 2.181305 2.514828 2.531170 14 C 2.808172 3.890297 2.413010 3.401277 2.677351 15 H 3.048837 4.033988 2.565639 3.608212 2.345503 16 H 3.890345 4.978156 3.396633 4.284201 3.620874 11 12 13 14 15 11 C 0.000000 12 H 1.106160 0.000000 13 H 1.111920 1.759144 0.000000 14 C 1.510376 2.185855 2.169842 0.000000 15 H 2.168306 3.104927 2.585501 1.110880 0.000000 16 H 2.177488 2.633233 2.443224 1.109329 1.741941 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 1.486584 0.032767 -0.074033 2 1 0 1.881471 -0.142458 -1.104501 3 1 0 2.399440 0.156956 0.543809 4 6 0 0.660373 1.278212 -0.078206 5 1 0 1.249706 2.201681 -0.131414 6 6 0 -0.686200 1.297462 0.028044 7 1 0 -1.260318 2.224280 0.046147 8 6 0 -1.464028 0.011542 0.182764 9 1 0 -2.455142 0.083461 -0.315572 10 1 0 -1.681595 -0.174046 1.253381 11 6 0 -0.651836 -1.128464 -0.427379 12 1 0 -0.485297 -1.009911 -1.514485 13 1 0 -1.195271 -2.093007 -0.323927 14 6 0 0.640888 -1.155887 0.353231 15 1 0 0.439977 -1.155521 1.445791 16 1 0 1.192342 -2.105219 0.194241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8443347 4.5960738 2.6567717 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 147.2953360259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998171 0.008200 0.011629 0.058748 Ang= 6.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.497559102570E-03 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007188226 0.004830094 -0.005062023 2 1 -0.000610631 0.000748592 0.001285145 3 1 -0.003138232 -0.000858388 0.002038859 4 6 -0.011637059 0.014056411 0.006593771 5 1 -0.004203757 -0.002179338 -0.001989193 6 6 0.013746500 -0.002261325 0.002834518 7 1 0.001849247 -0.003342925 -0.001105002 8 6 -0.010701436 0.013850147 -0.011276030 9 1 0.001813639 0.001456249 0.001127026 10 1 0.000508694 0.000450716 -0.000314008 11 6 -0.015347481 -0.015599586 0.002610197 12 1 -0.000666302 0.002571649 0.001537525 13 1 0.000266013 0.001760251 -0.000392228 14 6 0.019552853 -0.018804296 0.004434248 15 1 0.001144698 0.002707463 -0.000712815 16 1 0.000235029 0.000614286 -0.001609992 ------------------------------------------------------------------- Cartesian Forces: Max 0.019552853 RMS 0.007138043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018134316 RMS 0.003802325 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.24D-03 DEPred=-7.20D-03 R=-4.50D-01 Trust test=-4.50D-01 RLast= 2.66D+00 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60210. Iteration 1 RMS(Cart)= 0.11497917 RMS(Int)= 0.06640933 Iteration 2 RMS(Cart)= 0.06359292 RMS(Int)= 0.00382265 Iteration 3 RMS(Cart)= 0.00295005 RMS(Int)= 0.00279023 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00279023 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00279023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11151 -0.00149 -0.01012 0.00000 -0.01012 2.10139 R2 2.09620 -0.00161 0.00150 0.00000 0.00150 2.09769 R3 2.82435 0.01015 0.00948 0.00000 0.00959 2.83394 R4 2.87254 0.01062 0.02865 0.00000 0.03112 2.90366 R5 2.07262 -0.00399 -0.00893 0.00000 -0.00893 2.06369 R6 2.55282 -0.01147 -0.01649 0.00000 -0.01857 2.53426 R7 2.06052 -0.00388 -0.00498 0.00000 -0.00498 2.05554 R8 2.85502 -0.00067 -0.01502 0.00000 -0.01744 2.83758 R9 2.10076 -0.00202 -0.00630 0.00000 -0.00630 2.09446 R10 2.09410 -0.00048 0.00229 0.00000 0.00229 2.09639 R11 2.88550 0.00889 0.00484 0.00000 0.00430 2.88980 R12 2.09034 -0.00118 0.00055 0.00000 0.00055 2.09089 R13 2.10122 -0.00170 -0.00730 0.00000 -0.00730 2.09393 R14 2.85420 0.01813 0.03030 0.00000 0.03246 2.88666 R15 2.09926 -0.00102 -0.00523 0.00000 -0.00523 2.09403 R16 2.09633 -0.00008 -0.00273 0.00000 -0.00273 2.09360 A1 1.81357 0.00136 0.01949 0.00000 0.02098 1.83455 A2 1.90019 -0.00214 0.00394 0.00000 0.00135 1.90154 A3 1.91050 0.00131 -0.00162 0.00000 -0.00400 1.90650 A4 1.94248 0.00061 -0.03205 0.00000 -0.03661 1.90588 A5 1.97016 -0.00352 -0.03855 0.00000 -0.04237 1.92779 A6 1.92288 0.00230 0.04736 0.00000 0.05876 1.98164 A7 1.98747 0.00236 0.00513 0.00000 0.00223 1.98970 A8 2.16843 0.00008 -0.00233 0.00000 0.00367 2.17210 A9 2.12636 -0.00234 -0.00225 0.00000 -0.00513 2.12124 A10 2.13917 -0.00317 -0.00084 0.00000 -0.00242 2.13675 A11 2.10496 0.00681 0.00580 0.00000 0.00915 2.11411 A12 2.03833 -0.00360 -0.00453 0.00000 -0.00610 2.03224 A13 1.93696 0.00026 0.00103 0.00000 -0.00094 1.93602 A14 1.92044 -0.00193 -0.00741 0.00000 -0.00669 1.91375 A15 1.89726 0.00070 0.01375 0.00000 0.01581 1.91306 A16 1.84303 0.00016 0.00420 0.00000 0.00447 1.84750 A17 1.92133 0.00172 0.00241 0.00000 0.00186 1.92319 A18 1.94491 -0.00094 -0.01474 0.00000 -0.01530 1.92961 A19 1.97444 -0.00518 -0.03667 0.00000 -0.03916 1.93528 A20 1.92890 0.00228 -0.00712 0.00000 -0.00917 1.91973 A21 1.83620 0.00245 0.06163 0.00000 0.06915 1.90535 A22 1.83174 0.00090 0.01519 0.00000 0.01665 1.84839 A23 1.96169 -0.00187 -0.02789 0.00000 -0.02923 1.93246 A24 1.93314 0.00151 -0.00756 0.00000 -0.01091 1.92224 A25 1.89305 -0.00479 0.06343 0.00000 0.07685 1.96991 A26 1.95714 -0.00286 -0.02847 0.00000 -0.03253 1.92461 A27 1.93086 0.00394 -0.02229 0.00000 -0.02675 1.90411 A28 1.93211 0.00153 -0.01536 0.00000 -0.01922 1.91289 A29 1.94651 0.00244 -0.02865 0.00000 -0.03349 1.91301 A30 1.80405 0.00014 0.02791 0.00000 0.03034 1.83439 D1 -1.29754 0.00082 0.30369 0.00000 0.30444 -0.99310 D2 1.88941 -0.00159 0.27588 0.00000 0.27699 2.16641 D3 0.69125 0.00156 0.31174 0.00000 0.31048 1.00172 D4 -2.40499 -0.00085 0.28393 0.00000 0.28303 -2.12195 D5 2.89039 -0.00085 0.27176 0.00000 0.27088 -3.12191 D6 -0.20584 -0.00326 0.24396 0.00000 0.24344 0.03759 D7 -1.25607 -0.00270 -0.39461 0.00000 -0.39471 -1.65078 D8 2.88805 0.00058 -0.39929 0.00000 -0.40150 2.48654 D9 0.88405 -0.00032 -0.40386 0.00000 -0.40374 0.48031 D10 3.01637 -0.00313 -0.39532 0.00000 -0.39354 2.62283 D11 0.87730 0.00014 -0.40001 0.00000 -0.40034 0.47697 D12 -1.12670 -0.00076 -0.40458 0.00000 -0.40257 -1.52927 D13 0.83294 -0.00309 -0.35928 0.00000 -0.35767 0.47527 D14 -1.30612 0.00018 -0.36396 0.00000 -0.36447 -1.67059 D15 2.97306 -0.00072 -0.36854 0.00000 -0.36670 2.60636 D16 3.11510 0.00203 0.01075 0.00000 0.01017 3.12527 D17 0.01563 0.00080 -0.01596 0.00000 -0.01735 -0.00172 D18 0.02233 -0.00069 -0.01917 0.00000 -0.01945 0.00288 D19 -3.07714 -0.00192 -0.04589 0.00000 -0.04697 -3.12411 D20 -2.56129 -0.00013 -0.09973 0.00000 -0.09915 -2.66044 D21 1.68843 0.00070 -0.10097 0.00000 -0.10000 1.58843 D22 -0.44584 0.00263 -0.08681 0.00000 -0.08695 -0.53280 D23 0.62006 -0.00129 -0.12495 0.00000 -0.12515 0.49491 D24 -1.41341 -0.00046 -0.12619 0.00000 -0.12600 -1.53940 D25 2.73551 0.00147 -0.11203 0.00000 -0.11295 2.62256 D26 -1.09971 -0.00166 -0.02313 0.00000 -0.02224 -1.12195 D27 3.13539 -0.00100 -0.01503 0.00000 -0.01275 3.12264 D28 1.04799 -0.00542 -0.03993 0.00000 -0.03633 1.01165 D29 1.02529 0.00019 -0.01124 0.00000 -0.01193 1.01336 D30 -1.02279 0.00084 -0.00314 0.00000 -0.00245 -1.02524 D31 -3.11019 -0.00358 -0.02803 0.00000 -0.02603 -3.13623 D32 3.06411 0.00088 -0.01349 0.00000 -0.01453 3.04957 D33 1.01603 0.00154 -0.00539 0.00000 -0.00505 1.01097 D34 -1.07138 -0.00288 -0.03029 0.00000 -0.02863 -1.10001 D35 -1.28432 0.00863 0.28053 0.00000 0.27935 -1.00497 D36 0.86987 0.00282 0.27716 0.00000 0.27754 1.14740 D37 2.86827 0.00537 0.28573 0.00000 0.28387 -3.13104 D38 0.87152 0.00275 0.25818 0.00000 0.25881 1.13033 D39 3.02571 -0.00305 0.25481 0.00000 0.25699 -3.00049 D40 -1.25907 -0.00051 0.26338 0.00000 0.26332 -0.99575 D41 2.91428 0.00368 0.25516 0.00000 0.25448 -3.11442 D42 -1.21472 -0.00213 0.25180 0.00000 0.25266 -0.96206 D43 0.78368 0.00042 0.26037 0.00000 0.25900 1.04268 Item Value Threshold Converged? Maximum Force 0.018134 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 0.712096 0.001800 NO RMS Displacement 0.172191 0.001200 NO Predicted change in Energy=-3.041127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487885 0.090319 0.013007 2 1 0 2.102640 0.030247 -0.911670 3 1 0 2.218752 0.218518 0.838606 4 6 0 0.611534 1.304904 -0.062862 5 1 0 1.158602 2.239147 -0.206037 6 6 0 -0.724445 1.284887 0.052165 7 1 0 -1.327406 2.189079 0.006666 8 6 0 -1.465552 -0.002589 0.271061 9 1 0 -2.495336 0.059624 -0.134030 10 1 0 -1.578525 -0.187666 1.359024 11 6 0 -0.705652 -1.151510 -0.393041 12 1 0 -0.671652 -1.019315 -1.491042 13 1 0 -1.237102 -2.108040 -0.218668 14 6 0 0.705801 -1.220813 0.186974 15 1 0 0.654106 -1.497719 1.258684 16 1 0 1.266701 -2.044426 -0.297235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112007 0.000000 3 H 1.110052 1.764198 0.000000 4 C 1.499655 2.137434 2.139166 0.000000 5 H 2.184919 2.503670 2.509609 1.092059 0.000000 6 C 2.514544 3.239677 3.227699 1.341070 2.126769 7 H 3.511509 4.155612 4.141312 2.132155 2.495593 8 C 2.966145 3.759245 3.734313 2.476959 3.484134 9 H 3.986052 4.663365 4.816003 3.347898 4.255205 10 H 3.360344 4.330649 3.854236 3.007638 3.978782 11 C 2.553159 3.090637 3.456309 2.806771 3.873883 12 H 2.856055 3.022243 3.913301 3.014674 3.952043 13 H 3.508848 4.025718 4.298096 3.884575 4.963628 14 C 1.536551 2.173323 2.187537 2.539794 3.511526 15 H 2.183750 3.023800 2.360096 3.098870 4.045256 16 H 2.168480 2.319611 2.705078 3.420846 4.285907 6 7 8 9 10 6 C 0.000000 7 H 1.087747 0.000000 8 C 1.501583 2.211876 0.000000 9 H 2.161479 2.432783 1.108342 0.000000 10 H 2.146101 2.746061 1.109361 1.769436 0.000000 11 C 2.476811 3.421385 1.529215 2.176442 2.181887 12 H 2.773738 3.600963 2.183808 2.516231 3.104342 13 H 3.442111 4.303971 2.173695 2.507804 2.508689 14 C 2.888306 3.974142 2.491167 3.462635 2.767533 15 H 3.331515 4.368801 2.775566 3.779412 2.590550 16 H 3.895005 4.974365 3.457928 4.313534 3.779690 11 12 13 14 15 11 C 0.000000 12 H 1.106454 0.000000 13 H 1.108059 1.767482 0.000000 14 C 1.527554 2.180302 2.174072 0.000000 15 H 2.167256 3.089903 2.476233 1.108112 0.000000 16 H 2.167177 2.496646 2.505843 1.107883 1.759274 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 1.491596 0.165431 0.015277 2 1 0 2.120831 0.108193 -0.899789 3 1 0 2.204675 0.349922 0.845757 4 6 0 0.561764 1.335811 -0.105505 5 1 0 1.067451 2.289940 -0.268332 6 6 0 -0.773330 1.257484 -0.006217 7 1 0 -1.416308 2.131347 -0.084554 8 6 0 -1.457714 -0.056210 0.239907 9 1 0 -2.483725 -0.052705 -0.179274 10 1 0 -1.576732 -0.216148 1.331208 11 6 0 -0.637253 -1.186839 -0.382202 12 1 0 -0.594567 -1.083621 -1.483003 13 1 0 -1.126740 -2.161641 -0.187373 14 6 0 0.767966 -1.175014 0.216664 15 1 0 0.714572 -1.424275 1.295056 16 1 0 1.372371 -1.984994 -0.237243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7365993 4.5500178 2.5703924 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 146.5971425103 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.002196 0.003489 0.025315 Ang= 2.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999385 -0.006490 -0.007911 -0.033535 Ang= -4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.446992224704E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946133 0.000770530 -0.002828647 2 1 -0.000816151 0.000654570 0.000124909 3 1 -0.001151510 -0.000908532 0.000218468 4 6 -0.002569658 0.004971214 0.002444948 5 1 -0.001350822 -0.000769646 -0.000514464 6 6 0.005655618 -0.000325064 0.001954468 7 1 0.000666355 -0.001133689 -0.000179217 8 6 -0.005418940 0.005113552 -0.003713883 9 1 0.000563118 0.000466577 0.000260185 10 1 0.000156944 0.000342473 0.000006708 11 6 -0.002596690 -0.006148241 0.001540102 12 1 0.000187591 0.001253455 0.000454345 13 1 0.000610923 0.000273432 -0.000510949 14 6 0.007081380 -0.006044085 0.000644863 15 1 -0.000158358 0.001693511 -0.000029818 16 1 0.000086333 -0.000210057 0.000127981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081380 RMS 0.002499962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005012106 RMS 0.001317820 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00369 0.00788 0.01545 0.01691 Eigenvalues --- 0.02874 0.03008 0.03054 0.03090 0.03434 Eigenvalues --- 0.03534 0.03691 0.04921 0.06498 0.06601 Eigenvalues --- 0.07183 0.07494 0.07610 0.08513 0.09431 Eigenvalues --- 0.10162 0.10391 0.10479 0.12702 0.14920 Eigenvalues --- 0.16206 0.24750 0.25042 0.25332 0.25364 Eigenvalues --- 0.25404 0.25443 0.26190 0.27045 0.27397 Eigenvalues --- 0.28001 0.31841 0.35346 0.35939 0.40042 Eigenvalues --- 0.44912 0.70987 RFO step: Lambda=-1.59377807D-03 EMin= 2.46788861D-04 Quartic linear search produced a step of -0.01131. Iteration 1 RMS(Cart)= 0.06819172 RMS(Int)= 0.00237786 Iteration 2 RMS(Cart)= 0.00300421 RMS(Int)= 0.00074753 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00074752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10139 -0.00059 -0.00008 -0.00208 -0.00215 2.09924 R2 2.09769 -0.00070 0.00001 -0.00087 -0.00086 2.09684 R3 2.83394 0.00204 0.00007 -0.00264 -0.00276 2.83117 R4 2.90366 0.00195 0.00019 0.00417 0.00396 2.90762 R5 2.06369 -0.00127 -0.00007 -0.00188 -0.00195 2.06175 R6 2.53426 -0.00450 -0.00010 -0.01022 -0.01018 2.52408 R7 2.05554 -0.00130 -0.00004 0.00050 0.00046 2.05601 R8 2.83758 0.00033 -0.00008 -0.00311 -0.00283 2.83475 R9 2.09446 -0.00059 -0.00005 -0.00188 -0.00192 2.09254 R10 2.09639 -0.00007 0.00002 0.00266 0.00268 2.09906 R11 2.88980 0.00501 0.00004 0.00964 0.00970 2.89950 R12 2.09089 -0.00030 0.00000 -0.00074 -0.00074 2.09015 R13 2.09393 -0.00061 -0.00005 -0.00403 -0.00409 2.08984 R14 2.88666 0.00438 0.00020 0.01451 0.01479 2.90145 R15 2.09403 -0.00044 -0.00004 -0.00305 -0.00309 2.09094 R16 2.09360 0.00014 -0.00002 -0.00235 -0.00237 2.09123 A1 1.83455 0.00086 0.00013 0.00858 0.00836 1.84290 A2 1.90154 -0.00121 0.00006 -0.00667 -0.00566 1.89588 A3 1.90650 0.00013 0.00001 0.00936 0.01032 1.91682 A4 1.90588 -0.00067 -0.00019 0.00122 0.00198 1.90786 A5 1.92779 -0.00221 -0.00025 -0.01681 -0.01621 1.91158 A6 1.98164 0.00294 0.00023 0.00473 0.00182 1.98346 A7 1.98970 0.00114 0.00007 0.00236 0.00339 1.99309 A8 2.17210 -0.00067 -0.00009 -0.00081 -0.00353 2.16857 A9 2.12124 -0.00045 0.00002 -0.00091 0.00005 2.12129 A10 2.13675 -0.00092 0.00001 -0.00795 -0.00704 2.12971 A11 2.11411 0.00195 0.00001 0.01993 0.01814 2.13225 A12 2.03224 -0.00102 -0.00002 -0.01202 -0.01113 2.02110 A13 1.93602 0.00009 0.00003 -0.00581 -0.00542 1.93060 A14 1.91375 -0.00068 -0.00006 -0.01090 -0.01008 1.90367 A15 1.91306 0.00007 0.00008 0.02718 0.02511 1.93817 A16 1.84750 0.00003 0.00003 -0.00092 -0.00124 1.84626 A17 1.92319 0.00095 0.00002 0.00016 0.00099 1.92418 A18 1.92961 -0.00048 -0.00010 -0.01120 -0.01091 1.91870 A19 1.93528 -0.00152 -0.00025 -0.01320 -0.01338 1.92190 A20 1.91973 0.00088 -0.00003 -0.00032 0.00066 1.92039 A21 1.90535 0.00085 0.00038 0.01390 0.01247 1.91782 A22 1.84839 0.00035 0.00010 0.00937 0.00918 1.85756 A23 1.93246 -0.00073 -0.00019 -0.00930 -0.00873 1.92372 A24 1.92224 0.00015 -0.00002 -0.00083 -0.00052 1.92172 A25 1.96991 -0.00324 0.00032 -0.01497 -0.01660 1.95331 A26 1.92461 -0.00041 -0.00017 -0.00144 -0.00156 1.92305 A27 1.90411 0.00181 -0.00012 0.00274 0.00366 1.90777 A28 1.91289 0.00141 -0.00007 0.00144 0.00191 1.91480 A29 1.91301 0.00082 -0.00016 0.00056 0.00092 1.91394 A30 1.83439 -0.00016 0.00018 0.01375 0.01362 1.84801 D1 -0.99310 0.00064 0.00226 -0.09667 -0.09467 -1.08776 D2 2.16641 -0.00027 0.00205 -0.13730 -0.13564 2.03076 D3 1.00172 0.00065 0.00235 -0.08943 -0.08675 0.91498 D4 -2.12195 -0.00026 0.00213 -0.13005 -0.12773 -2.24968 D5 -3.12191 -0.00064 0.00204 -0.10703 -0.10502 3.05625 D6 0.03759 -0.00154 0.00183 -0.14765 -0.14600 -0.10841 D7 -1.65078 -0.00027 -0.00295 0.12531 0.12239 -1.52840 D8 2.48654 0.00051 -0.00296 0.13519 0.13269 2.61924 D9 0.48031 -0.00010 -0.00302 0.11791 0.11506 0.59537 D10 2.62283 -0.00014 -0.00298 0.11900 0.11559 2.73841 D11 0.47697 0.00063 -0.00299 0.12888 0.12590 0.60286 D12 -1.52927 0.00003 -0.00305 0.11160 0.10826 -1.42101 D13 0.47527 0.00027 -0.00270 0.12678 0.12392 0.59919 D14 -1.67059 0.00105 -0.00272 0.13666 0.13423 -1.53636 D15 2.60636 0.00044 -0.00278 0.11937 0.11660 2.72295 D16 3.12527 0.00103 0.00009 0.03286 0.03318 -3.12473 D17 -0.00172 0.00033 -0.00010 0.03601 0.03588 0.03416 D18 0.00288 0.00004 -0.00014 -0.01071 -0.01071 -0.00782 D19 -3.12411 -0.00065 -0.00033 -0.00756 -0.00801 -3.13212 D20 -2.66044 0.00034 -0.00075 0.06939 0.06919 -2.59125 D21 1.58843 0.00066 -0.00077 0.08054 0.07985 1.66827 D22 -0.53280 0.00163 -0.00065 0.08403 0.08392 -0.44887 D23 0.49491 -0.00032 -0.00093 0.07234 0.07172 0.56663 D24 -1.53940 0.00001 -0.00095 0.08350 0.08237 -1.45703 D25 2.62256 0.00098 -0.00083 0.08699 0.08645 2.70901 D26 -1.12195 -0.00052 -0.00018 -0.08034 -0.08023 -1.20218 D27 3.12264 -0.00058 -0.00014 -0.08371 -0.08386 3.03878 D28 1.01165 -0.00185 -0.00034 -0.09129 -0.09161 0.92004 D29 1.01336 0.00026 -0.00008 -0.06954 -0.06946 0.94390 D30 -1.02524 0.00020 -0.00003 -0.07292 -0.07308 -1.09832 D31 -3.13623 -0.00107 -0.00023 -0.08049 -0.08084 3.06612 D32 3.04957 0.00058 -0.00009 -0.07729 -0.07688 2.97270 D33 1.01097 0.00052 -0.00004 -0.08066 -0.08050 0.93048 D34 -1.10001 -0.00075 -0.00025 -0.08823 -0.08825 -1.18827 D35 -1.00497 0.00234 0.00211 -0.01261 -0.00936 -1.01433 D36 1.14740 0.00058 0.00207 -0.02394 -0.02148 1.12592 D37 -3.13104 0.00163 0.00216 -0.00634 -0.00349 -3.13454 D38 1.13033 0.00054 0.00192 -0.02591 -0.02352 1.10681 D39 -3.00049 -0.00123 0.00188 -0.03724 -0.03564 -3.03613 D40 -0.99575 -0.00018 0.00197 -0.01964 -0.01766 -1.01340 D41 -3.11442 0.00062 0.00192 -0.02052 -0.01785 -3.13227 D42 -0.96206 -0.00114 0.00187 -0.03185 -0.02996 -0.99202 D43 1.04268 -0.00009 0.00196 -0.01425 -0.01198 1.03070 Item Value Threshold Converged? Maximum Force 0.005012 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.224014 0.001800 NO RMS Displacement 0.067883 0.001200 NO Predicted change in Energy=-1.065400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486767 0.089791 -0.034074 2 1 0 2.003779 0.042488 -1.016158 3 1 0 2.291913 0.196165 0.721990 4 6 0 0.618720 1.310621 -0.008602 5 1 0 1.165717 2.250206 -0.099808 6 6 0 -0.713172 1.284101 0.088436 7 1 0 -1.309876 2.193864 0.088192 8 6 0 -1.478528 0.001344 0.226367 9 1 0 -2.473205 0.087382 -0.252573 10 1 0 -1.676853 -0.189054 1.302584 11 6 0 -0.698215 -1.173627 -0.377601 12 1 0 -0.649441 -1.072397 -1.477940 13 1 0 -1.226366 -2.123680 -0.173984 14 6 0 0.717705 -1.219497 0.214399 15 1 0 0.661943 -1.429473 1.299340 16 1 0 1.279465 -2.063586 -0.228963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110868 0.000000 3 H 1.109598 1.768557 0.000000 4 C 1.498192 2.131131 2.139007 0.000000 5 H 2.185128 2.532994 2.482489 1.091029 0.000000 6 C 2.506215 3.184894 3.258148 1.335686 2.121089 7 H 3.501897 4.102233 4.167179 2.123433 2.483361 8 C 2.978024 3.697569 3.807863 2.483519 3.486517 9 H 3.965996 4.541856 4.864972 3.334042 4.235905 10 H 3.445707 4.356285 4.029464 3.039389 3.999612 11 C 2.547231 3.031082 3.467895 2.835836 3.908202 12 H 2.828218 2.914753 3.885936 3.073428 4.029111 13 H 3.504301 3.979369 4.308449 3.902066 4.985824 14 C 1.538646 2.181940 2.177125 2.541854 3.512588 15 H 2.183229 3.054295 2.373358 3.036560 3.968808 16 H 2.172094 2.362172 2.652515 3.445347 4.317224 6 7 8 9 10 6 C 0.000000 7 H 1.087991 0.000000 8 C 1.500087 2.203334 0.000000 9 H 2.155490 2.430374 1.107325 0.000000 10 H 2.138462 2.699577 1.110777 1.768927 0.000000 11 C 2.501568 3.454140 1.534347 2.180909 2.179481 12 H 2.830314 3.682037 2.178294 2.484497 3.093086 13 H 3.456184 4.326303 2.177061 2.539603 2.475069 14 C 2.886395 3.972158 2.512774 3.479641 2.824865 15 H 3.274250 4.299246 2.789287 3.812930 2.647379 16 H 3.908753 4.993111 3.475311 4.325477 3.820905 11 12 13 14 15 11 C 0.000000 12 H 1.106062 0.000000 13 H 1.105896 1.771537 0.000000 14 C 1.535382 2.180536 2.178945 0.000000 15 H 2.174309 3.092008 2.493656 1.106479 0.000000 16 H 2.173784 2.502614 2.507154 1.106630 1.766109 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 1.491166 0.138643 -0.038130 2 1 0 2.021990 0.066864 -1.011321 3 1 0 2.283088 0.298736 0.722420 4 6 0 0.588351 1.333768 -0.072517 5 1 0 1.109427 2.284414 -0.195378 6 6 0 -0.743385 1.272486 0.009821 7 1 0 -1.365774 2.163777 -0.034423 8 6 0 -1.473517 -0.025372 0.190737 9 1 0 -2.463961 0.012364 -0.302988 10 1 0 -1.680242 -0.177949 1.271390 11 6 0 -0.652213 -1.200546 -0.355751 12 1 0 -0.592108 -1.142344 -1.458644 13 1 0 -1.155609 -2.156572 -0.119932 14 6 0 0.756655 -1.181368 0.254264 15 1 0 0.692870 -1.349005 1.346109 16 1 0 1.347985 -2.025951 -0.147782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7135497 4.5482905 2.5516608 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 146.4801854307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.004268 0.000510 0.008283 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559260503815E-02 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057438 -0.001241039 0.000549325 2 1 -0.000622514 -0.000199099 -0.000002793 3 1 -0.000062048 -0.000378291 -0.000072861 4 6 0.002023704 0.003332776 -0.000902806 5 1 -0.000620950 -0.000230139 0.000272524 6 6 -0.000880526 -0.000102719 0.001471973 7 1 0.000064065 -0.000453620 0.000218496 8 6 -0.002592937 0.001171644 -0.001278776 9 1 0.000296088 -0.000073825 -0.000272850 10 1 0.000009941 0.000338749 -0.000126885 11 6 0.000291226 -0.001782477 0.002393432 12 1 0.000249268 0.000430860 0.000160518 13 1 0.000312870 0.000095582 -0.000451091 14 6 0.001716435 -0.001883552 -0.002343888 15 1 -0.000208643 0.001171271 -0.000075300 16 1 -0.000033417 -0.000196121 0.000460983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332776 RMS 0.001074621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155371 RMS 0.000517440 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.12D-03 DEPred=-1.07D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 3.5676D-01 1.7066D+00 Trust test= 1.05D+00 RLast= 5.69D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00366 0.00785 0.01581 0.01695 Eigenvalues --- 0.02834 0.02986 0.03076 0.03116 0.03356 Eigenvalues --- 0.03473 0.03635 0.04088 0.06511 0.06595 Eigenvalues --- 0.07173 0.07496 0.07610 0.08586 0.09314 Eigenvalues --- 0.10057 0.10385 0.10464 0.12315 0.14266 Eigenvalues --- 0.15363 0.24702 0.25178 0.25316 0.25372 Eigenvalues --- 0.25413 0.25458 0.25735 0.26667 0.27405 Eigenvalues --- 0.27959 0.31668 0.34617 0.36870 0.39857 Eigenvalues --- 0.43974 0.73468 RFO step: Lambda=-7.52505500D-04 EMin= 2.82941568D-04 Quartic linear search produced a step of 0.77746. Iteration 1 RMS(Cart)= 0.10849529 RMS(Int)= 0.01640884 Iteration 2 RMS(Cart)= 0.01657621 RMS(Int)= 0.00243924 Iteration 3 RMS(Cart)= 0.00020456 RMS(Int)= 0.00243170 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00243170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09924 -0.00028 -0.00167 0.00243 0.00076 2.09999 R2 2.09684 -0.00013 -0.00067 -0.00243 -0.00310 2.09374 R3 2.83117 0.00216 -0.00215 0.00578 0.00289 2.83407 R4 2.90762 -0.00006 0.00308 -0.00920 -0.00802 2.89960 R5 2.06175 -0.00053 -0.00151 -0.00050 -0.00202 2.05973 R6 2.52408 0.00178 -0.00791 0.00984 0.00271 2.52679 R7 2.05601 -0.00041 0.00036 0.00147 0.00183 2.05783 R8 2.83475 0.00048 -0.00220 0.00383 0.00329 2.83804 R9 2.09254 -0.00015 -0.00149 0.00261 0.00111 2.09365 R10 2.09906 -0.00018 0.00208 -0.00204 0.00004 2.09911 R11 2.89950 0.00160 0.00754 -0.00430 0.00365 2.90314 R12 2.09015 -0.00011 -0.00058 0.00102 0.00045 2.09060 R13 2.08984 -0.00031 -0.00318 0.00135 -0.00183 2.08801 R14 2.90145 -0.00001 0.01150 -0.01400 -0.00260 2.89885 R15 2.09094 -0.00029 -0.00240 0.00317 0.00077 2.09171 R16 2.09123 -0.00005 -0.00184 -0.00065 -0.00249 2.08874 A1 1.84290 0.00033 0.00650 -0.00121 0.00388 1.84678 A2 1.89588 -0.00028 -0.00440 0.00128 0.00002 1.89590 A3 1.91682 -0.00042 0.00802 -0.00624 0.00387 1.92069 A4 1.90786 -0.00004 0.00154 0.01333 0.01837 1.92623 A5 1.91158 -0.00061 -0.01260 0.01871 0.00998 1.92156 A6 1.98346 0.00098 0.00142 -0.02429 -0.03372 1.94975 A7 1.99309 0.00103 0.00263 0.00426 0.01049 2.00357 A8 2.16857 -0.00116 -0.00275 -0.00444 -0.01507 2.15351 A9 2.12129 0.00014 0.00004 0.00064 0.00434 2.12563 A10 2.12971 0.00000 -0.00547 -0.00117 -0.00399 2.12572 A11 2.13225 0.00047 0.01410 0.00552 0.01430 2.14655 A12 2.02110 -0.00046 -0.00866 -0.00449 -0.01054 2.01056 A13 1.93060 0.00022 -0.00421 -0.00291 -0.00556 1.92504 A14 1.90367 -0.00032 -0.00784 -0.00169 -0.00795 1.89572 A15 1.93817 -0.00009 0.01952 0.00314 0.01745 1.95562 A16 1.84626 0.00008 -0.00096 0.00189 0.00015 1.84642 A17 1.92418 0.00022 0.00077 -0.00760 -0.00501 1.91917 A18 1.91870 -0.00011 -0.00848 0.00724 -0.00012 1.91858 A19 1.92190 -0.00048 -0.01040 0.00857 -0.00158 1.92032 A20 1.92039 0.00000 0.00051 0.00168 0.00503 1.92541 A21 1.91782 0.00099 0.00970 -0.01269 -0.00821 1.90961 A22 1.85756 0.00019 0.00713 -0.00685 -0.00054 1.85703 A23 1.92372 -0.00067 -0.00679 0.00193 -0.00330 1.92042 A24 1.92172 -0.00008 -0.00041 0.00779 0.00891 1.93063 A25 1.95331 -0.00025 -0.01290 -0.01244 -0.03379 1.91952 A26 1.92305 -0.00056 -0.00121 -0.00067 -0.00084 1.92221 A27 1.90777 0.00044 0.00284 0.00718 0.01391 1.92167 A28 1.91480 0.00009 0.00149 0.00036 0.00407 1.91887 A29 1.91394 0.00019 0.00072 0.01107 0.01438 1.92831 A30 1.84801 0.00012 0.01059 -0.00489 0.00430 1.85231 D1 -1.08776 -0.00019 -0.07360 -0.13936 -0.21363 -1.30139 D2 2.03076 -0.00033 -0.10546 -0.11728 -0.22329 1.80748 D3 0.91498 0.00002 -0.06744 -0.13300 -0.19903 0.71595 D4 -2.24968 -0.00011 -0.09930 -0.11092 -0.20869 -2.45837 D5 3.05625 -0.00012 -0.08165 -0.11576 -0.19631 2.85994 D6 -0.10841 -0.00025 -0.11351 -0.09369 -0.20597 -0.31438 D7 -1.52840 -0.00026 0.09515 0.15189 0.24750 -1.28089 D8 2.61924 0.00020 0.10316 0.16048 0.26557 2.88480 D9 0.59537 0.00012 0.08945 0.16261 0.25267 0.84803 D10 2.73841 -0.00007 0.08986 0.14623 0.23481 2.97322 D11 0.60286 0.00039 0.09788 0.15482 0.25287 0.85574 D12 -1.42101 0.00031 0.08417 0.15695 0.23997 -1.18103 D13 0.59919 -0.00024 0.09634 0.13199 0.22738 0.82657 D14 -1.53636 0.00021 0.10436 0.14058 0.24544 -1.29092 D15 2.72295 0.00013 0.09065 0.14271 0.23254 2.95550 D16 -3.12473 0.00034 0.02580 -0.01719 0.00911 -3.11562 D17 0.03416 0.00001 0.02789 -0.00679 0.02185 0.05601 D18 -0.00782 0.00020 -0.00832 0.00647 -0.00116 -0.00898 D19 -3.13212 -0.00012 -0.00623 0.01688 0.01158 -3.12054 D20 -2.59125 0.00051 0.05379 0.07481 0.12926 -2.46199 D21 1.66827 0.00048 0.06208 0.07516 0.13678 1.80506 D22 -0.44887 0.00088 0.06525 0.06525 0.13108 -0.31780 D23 0.56663 0.00020 0.05576 0.08458 0.14118 0.70782 D24 -1.45703 0.00017 0.06404 0.08494 0.14871 -1.30832 D25 2.70901 0.00057 0.06721 0.07502 0.14300 2.85201 D26 -1.20218 -0.00029 -0.06238 -0.02274 -0.08466 -1.28684 D27 3.03878 -0.00024 -0.06520 -0.02048 -0.08607 2.95272 D28 0.92004 -0.00079 -0.07122 -0.02304 -0.09507 0.82497 D29 0.94390 0.00008 -0.05400 -0.02958 -0.08323 0.86067 D30 -1.09832 0.00013 -0.05682 -0.02733 -0.08463 -1.18296 D31 3.06612 -0.00042 -0.06285 -0.02989 -0.09364 2.97248 D32 2.97270 0.00024 -0.05977 -0.02747 -0.08604 2.88666 D33 0.93048 0.00029 -0.06258 -0.02522 -0.08744 0.84303 D34 -1.18827 -0.00026 -0.06861 -0.02777 -0.09645 -1.28471 D35 -1.01433 0.00072 -0.00728 -0.08237 -0.08654 -1.10087 D36 1.12592 -0.00010 -0.01670 -0.09147 -0.10730 1.01862 D37 -3.13454 0.00020 -0.00272 -0.09083 -0.09131 3.05734 D38 1.10681 0.00034 -0.01829 -0.07872 -0.09592 1.01089 D39 -3.03613 -0.00048 -0.02771 -0.08781 -0.11668 3.13038 D40 -1.01340 -0.00018 -0.01373 -0.08718 -0.10068 -1.11409 D41 -3.13227 0.00012 -0.01387 -0.08126 -0.09320 3.05771 D42 -0.99202 -0.00070 -0.02330 -0.09035 -0.11397 -1.10599 D43 1.03070 -0.00039 -0.00931 -0.08972 -0.09797 0.93273 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.451929 0.001800 NO RMS Displacement 0.118374 0.001200 NO Predicted change in Energy=-6.884117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480351 0.080652 -0.115480 2 1 0 1.807722 0.020687 -1.175738 3 1 0 2.408938 0.166170 0.482839 4 6 0 0.634225 1.306964 0.055977 5 1 0 1.187135 2.246234 0.065041 6 6 0 -0.698982 1.273431 0.152557 7 1 0 -1.290023 2.182528 0.252764 8 6 0 -1.485690 -0.005747 0.169333 9 1 0 -2.420644 0.110401 -0.413629 10 1 0 -1.804060 -0.212582 1.213237 11 6 0 -0.672329 -1.190196 -0.374424 12 1 0 -0.578549 -1.112394 -1.473991 13 1 0 -1.197554 -2.141136 -0.172633 14 6 0 0.718519 -1.193461 0.272647 15 1 0 0.622672 -1.259701 1.373385 16 1 0 1.288621 -2.087203 -0.040280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111267 0.000000 3 H 1.107958 1.770171 0.000000 4 C 1.499723 2.132774 2.152494 0.000000 5 H 2.192786 2.622540 2.448269 1.089962 0.000000 6 C 2.498812 3.101177 3.315762 1.337121 2.124015 7 H 3.496921 4.038588 4.219116 2.123221 2.485077 8 C 2.980937 3.557594 3.911006 2.496017 3.496611 9 H 3.912485 4.297434 4.912395 3.314290 4.219831 10 H 3.555114 4.336656 4.292585 3.097339 4.038734 11 C 2.513193 2.873847 3.474023 2.850989 3.931893 12 H 2.740069 2.658404 3.793282 3.108844 4.094708 13 H 3.480055 3.835542 4.331292 3.911148 4.999224 14 C 1.534403 2.181362 2.179517 2.511211 3.477672 15 H 2.179192 3.088975 2.452942 2.885043 3.784437 16 H 2.177616 2.449885 2.570303 3.458016 4.335904 6 7 8 9 10 6 C 0.000000 7 H 1.088957 0.000000 8 C 1.501828 2.198589 0.000000 9 H 2.153445 2.452773 1.107914 0.000000 10 H 2.134121 2.631215 1.110800 1.769516 0.000000 11 C 2.519499 3.485710 1.536277 2.179379 2.181104 12 H 2.890038 3.787398 2.179010 2.452123 3.087512 13 H 3.466063 4.345525 2.181708 2.573606 2.451083 14 C 2.847682 3.928351 2.505968 3.467763 2.865352 15 H 3.107081 4.094281 2.732642 3.785812 2.647855 16 H 3.909171 4.996587 3.474651 4.327528 3.827556 11 12 13 14 15 11 C 0.000000 12 H 1.106298 0.000000 13 H 1.104929 1.770596 0.000000 14 C 1.534005 2.177086 2.183507 0.000000 15 H 2.176395 3.093894 2.545648 1.106886 0.000000 16 H 2.182109 2.547960 2.490280 1.105312 1.768246 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 1.487017 0.024648 -0.121550 2 1 0 1.825352 -0.113962 -1.170946 3 1 0 2.410495 0.111596 0.484420 4 6 0 0.687644 1.290904 -0.039267 5 1 0 1.276905 2.206947 -0.079937 6 6 0 -0.646979 1.314761 0.038860 7 1 0 -1.203046 2.250396 0.073567 8 6 0 -1.483538 0.070328 0.122795 9 1 0 -2.405644 0.185707 -0.480431 10 1 0 -1.823163 -0.058509 1.172524 11 6 0 -0.710480 -1.176168 -0.334123 12 1 0 -0.599612 -1.170856 -1.434839 13 1 0 -1.275244 -2.091747 -0.081882 14 6 0 0.670748 -1.192497 0.333046 15 1 0 0.558255 -1.186126 1.434183 16 1 0 1.209226 -2.125299 0.084781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7348000 4.5586326 2.5699534 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 146.6405409798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 0.007882 0.001996 0.033349 Ang= 3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.593785322727E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301176 0.000718338 0.001213212 2 1 -0.000027372 -0.000121469 0.000321600 3 1 -0.000324656 -0.000055473 0.000114565 4 6 0.000623747 0.002854582 -0.001560743 5 1 -0.000662461 -0.000377095 0.000139810 6 6 -0.000214512 0.000046052 0.001304768 7 1 0.000207432 -0.000506472 0.000020352 8 6 -0.002085908 0.001203372 -0.001465742 9 1 0.000306045 0.000094392 -0.000107817 10 1 0.000023127 0.000008343 -0.000154583 11 6 -0.001037309 -0.000869649 0.002299988 12 1 -0.000134660 0.000025021 0.000049338 13 1 0.000152933 0.000238727 -0.000029883 14 6 0.001912068 -0.003590554 -0.001962428 15 1 0.000120654 0.000359312 -0.000171922 16 1 -0.000160305 -0.000027427 -0.000010516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590554 RMS 0.001055305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983675 RMS 0.000509718 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.45D-04 DEPred=-6.88D-04 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 6.0000D-01 3.1187D+00 Trust test= 5.02D-01 RLast= 1.04D+00 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00126 0.00315 0.00735 0.01569 0.01624 Eigenvalues --- 0.02489 0.02908 0.03059 0.03107 0.03139 Eigenvalues --- 0.03451 0.03574 0.03935 0.06501 0.06575 Eigenvalues --- 0.07160 0.07495 0.07606 0.08506 0.09186 Eigenvalues --- 0.10011 0.10372 0.10446 0.11442 0.13256 Eigenvalues --- 0.15183 0.24589 0.25172 0.25188 0.25359 Eigenvalues --- 0.25383 0.25433 0.25576 0.26341 0.27362 Eigenvalues --- 0.27925 0.31125 0.34257 0.36472 0.39525 Eigenvalues --- 0.43962 0.72293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.08508127D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63997 0.36003 Iteration 1 RMS(Cart)= 0.04881905 RMS(Int)= 0.00126286 Iteration 2 RMS(Cart)= 0.00177348 RMS(Int)= 0.00037633 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00037633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09999 -0.00031 -0.00027 -0.00460 -0.00487 2.09512 R2 2.09374 -0.00021 0.00112 -0.00357 -0.00245 2.09128 R3 2.83407 0.00198 -0.00104 0.01709 0.01658 2.85064 R4 2.89960 0.00184 0.00289 0.00884 0.01197 2.91157 R5 2.05973 -0.00066 0.00073 -0.01017 -0.00945 2.05028 R6 2.52679 0.00090 -0.00098 -0.00095 -0.00155 2.52525 R7 2.05783 -0.00053 -0.00066 -0.00165 -0.00230 2.05553 R8 2.83804 0.00051 -0.00118 -0.00667 -0.00797 2.83007 R9 2.09365 -0.00019 -0.00040 -0.00229 -0.00269 2.09096 R10 2.09911 -0.00015 -0.00002 -0.00093 -0.00095 2.09816 R11 2.90314 0.00118 -0.00131 0.00731 0.00560 2.90875 R12 2.09060 -0.00006 -0.00016 0.00431 0.00415 2.09475 R13 2.08801 -0.00028 0.00066 -0.00722 -0.00656 2.08145 R14 2.89885 0.00125 0.00094 0.00661 0.00696 2.90581 R15 2.09171 -0.00020 -0.00028 0.00107 0.00079 2.09251 R16 2.08874 -0.00006 0.00090 -0.00663 -0.00573 2.08300 A1 1.84678 0.00015 -0.00140 0.01724 0.01597 1.86275 A2 1.89590 -0.00040 -0.00001 -0.00716 -0.00766 1.88824 A3 1.92069 -0.00024 -0.00139 -0.00924 -0.01073 1.90996 A4 1.92623 0.00016 -0.00661 -0.00270 -0.00942 1.91682 A5 1.92156 -0.00024 -0.00359 -0.01173 -0.01587 1.90569 A6 1.94975 0.00054 0.01214 0.01364 0.02715 1.97689 A7 2.00357 0.00067 -0.00378 0.01576 0.01134 2.01491 A8 2.15351 -0.00053 0.00543 -0.01277 -0.00624 2.14727 A9 2.12563 -0.00014 -0.00156 -0.00247 -0.00468 2.12094 A10 2.12572 -0.00022 0.00144 -0.00612 -0.00497 2.12075 A11 2.14655 0.00067 -0.00515 0.02474 0.02008 2.16663 A12 2.01056 -0.00045 0.00380 -0.01834 -0.01483 1.99573 A13 1.92504 0.00010 0.00200 -0.00439 -0.00207 1.92298 A14 1.89572 -0.00009 0.00286 -0.01174 -0.00900 1.88672 A15 1.95562 -0.00010 -0.00628 0.01908 0.01255 1.96817 A16 1.84642 0.00006 -0.00005 0.00737 0.00728 1.85370 A17 1.91917 0.00021 0.00180 -0.01004 -0.00825 1.91093 A18 1.91858 -0.00017 0.00004 -0.00105 -0.00083 1.91774 A19 1.92032 -0.00068 0.00057 -0.03407 -0.03252 1.88780 A20 1.92541 0.00002 -0.00181 0.00581 0.00343 1.92885 A21 1.90961 0.00098 0.00295 0.04520 0.04686 1.95647 A22 1.85703 0.00016 0.00019 0.00385 0.00379 1.86082 A23 1.92042 -0.00039 0.00119 -0.02779 -0.02600 1.89442 A24 1.93063 -0.00014 -0.00321 0.00481 0.00144 1.93207 A25 1.91952 -0.00039 0.01217 0.01623 0.02800 1.94752 A26 1.92221 -0.00047 0.00030 -0.03841 -0.03757 1.88464 A27 1.92167 0.00060 -0.00501 0.01436 0.00886 1.93054 A28 1.91887 -0.00013 -0.00147 -0.01878 -0.02012 1.89875 A29 1.92831 0.00040 -0.00518 0.00630 0.00098 1.92929 A30 1.85231 0.00001 -0.00155 0.01973 0.01830 1.87061 D1 -1.30139 -0.00010 0.07691 -0.03586 0.04099 -1.26040 D2 1.80748 -0.00002 0.08039 -0.01798 0.06233 1.86981 D3 0.71595 -0.00006 0.07166 -0.02075 0.05061 0.76656 D4 -2.45837 0.00001 0.07514 -0.00286 0.07195 -2.38643 D5 2.85994 0.00013 0.07068 -0.02819 0.04230 2.90224 D6 -0.31438 0.00020 0.07416 -0.01031 0.06364 -0.25074 D7 -1.28089 -0.00070 -0.08911 -0.01842 -0.10796 -1.38885 D8 2.88480 0.00002 -0.09561 0.01936 -0.07634 2.80846 D9 0.84803 -0.00006 -0.09097 0.00959 -0.08141 0.76662 D10 2.97322 -0.00060 -0.08454 -0.02706 -0.11191 2.86132 D11 0.85574 0.00012 -0.09104 0.01072 -0.08029 0.77545 D12 -1.18103 0.00003 -0.08640 0.00095 -0.08536 -1.26639 D13 0.82657 -0.00101 -0.08186 -0.02473 -0.10712 0.71945 D14 -1.29092 -0.00029 -0.08837 0.01305 -0.07550 -1.36642 D15 2.95550 -0.00037 -0.08372 0.00328 -0.08057 2.87492 D16 -3.11562 0.00008 -0.00328 -0.02227 -0.02556 -3.14118 D17 0.05601 -0.00011 -0.00787 -0.03368 -0.04159 0.01442 D18 -0.00898 0.00017 0.00042 -0.00286 -0.00267 -0.01165 D19 -3.12054 -0.00002 -0.00417 -0.01426 -0.01870 -3.13924 D20 -2.46199 0.00024 -0.04654 0.10889 0.06224 -2.39975 D21 1.80506 0.00017 -0.04925 0.10916 0.05975 1.86481 D22 -0.31780 0.00051 -0.04719 0.10619 0.05892 -0.25888 D23 0.70782 0.00006 -0.05083 0.09804 0.04713 0.75494 D24 -1.30832 -0.00001 -0.05354 0.09831 0.04464 -1.26368 D25 2.85201 0.00033 -0.05149 0.09534 0.04381 2.89582 D26 -1.28684 -0.00031 0.03048 -0.10027 -0.06985 -1.35670 D27 2.95272 -0.00011 0.03099 -0.08794 -0.05720 2.89552 D28 0.82497 -0.00059 0.03423 -0.12732 -0.09372 0.73125 D29 0.86067 -0.00010 0.02997 -0.09984 -0.06976 0.79091 D30 -1.18296 0.00010 0.03047 -0.08751 -0.05711 -1.24006 D31 2.97248 -0.00039 0.03371 -0.12689 -0.09363 2.87886 D32 2.88666 -0.00001 0.03098 -0.09736 -0.06621 2.82045 D33 0.84303 0.00020 0.03148 -0.08503 -0.05356 0.78948 D34 -1.28471 -0.00029 0.03472 -0.12441 -0.09007 -1.37478 D35 -1.10087 0.00115 0.03116 0.09478 0.12581 -0.97506 D36 1.01862 0.00023 0.03863 0.04527 0.08383 1.10245 D37 3.05734 0.00039 0.03287 0.06183 0.09461 -3.13123 D38 1.01089 0.00069 0.03453 0.06391 0.09813 1.10902 D39 3.13038 -0.00023 0.04201 0.01441 0.05615 -3.09666 D40 -1.11409 -0.00006 0.03625 0.03097 0.06693 -1.04716 D41 3.05771 0.00056 0.03356 0.05456 0.08796 -3.13752 D42 -1.10599 -0.00036 0.04103 0.00506 0.04597 -1.06001 D43 0.93273 -0.00019 0.03527 0.02162 0.05676 0.98949 Item Value Threshold Converged? Maximum Force 0.001984 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.195025 0.001800 NO RMS Displacement 0.048509 0.001200 NO Predicted change in Energy=-5.113440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490933 0.088280 -0.100582 2 1 0 1.859117 0.046434 -1.145515 3 1 0 2.383420 0.170727 0.548544 4 6 0 0.634637 1.321271 0.047914 5 1 0 1.171620 2.264019 0.052117 6 6 0 -0.696597 1.275029 0.154598 7 1 0 -1.290240 2.180333 0.260357 8 6 0 -1.495964 0.008605 0.158274 9 1 0 -2.401316 0.126893 -0.466755 10 1 0 -1.855229 -0.169559 1.193623 11 6 0 -0.688687 -1.206788 -0.332023 12 1 0 -0.631483 -1.160224 -1.438058 13 1 0 -1.211707 -2.143569 -0.082823 14 6 0 0.741938 -1.216524 0.231633 15 1 0 0.690427 -1.309999 1.333784 16 1 0 1.299482 -2.090280 -0.143483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108691 0.000000 3 H 1.106659 1.777689 0.000000 4 C 1.508496 2.132799 2.152353 0.000000 5 H 2.204342 2.612405 2.469164 1.084962 0.000000 6 C 2.501755 3.119522 3.295631 1.336302 2.116326 7 H 3.498841 4.055669 4.197303 2.118555 2.472068 8 C 2.999151 3.599704 3.902335 2.504942 3.494877 9 H 3.909626 4.314914 4.891468 3.302792 4.195522 10 H 3.596978 4.394836 4.300938 3.120041 4.048105 11 C 2.545881 2.953581 3.480056 2.878649 3.956616 12 H 2.802187 2.782929 3.848072 3.157370 4.146956 13 H 3.505101 3.918596 4.321983 3.928256 5.012514 14 C 1.540738 2.177083 2.172410 2.546698 3.511558 15 H 2.157174 3.058214 2.382305 2.929190 3.827247 16 H 2.187376 2.425450 2.601149 3.480995 4.360565 6 7 8 9 10 6 C 0.000000 7 H 1.087737 0.000000 8 C 1.497609 2.183838 0.000000 9 H 2.147176 2.445362 1.106488 0.000000 10 H 2.123402 2.590790 1.110297 1.772837 0.000000 11 C 2.529087 3.490755 1.539242 2.174847 2.182718 12 H 2.910541 3.804983 2.159112 2.394245 3.066711 13 H 3.465332 4.338211 2.184212 2.591828 2.437243 14 C 2.878047 3.958436 2.552357 3.488920 2.960884 15 H 3.161753 4.154239 2.810844 3.855577 2.792957 16 H 3.924091 5.010777 3.508688 4.326230 3.928004 11 12 13 14 15 11 C 0.000000 12 H 1.108492 0.000000 13 H 1.101458 1.772087 0.000000 14 C 1.537690 2.162712 2.185183 0.000000 15 H 2.165068 3.074571 2.513907 1.107306 0.000000 16 H 2.183785 2.503908 2.512487 1.102277 1.778231 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 1.493853 0.096183 -0.107207 2 1 0 1.877940 -0.007040 -1.142107 3 1 0 2.376174 0.220709 0.549068 4 6 0 0.632069 1.332766 -0.045951 5 1 0 1.166371 2.275999 -0.090411 6 6 0 -0.700499 1.288208 0.043390 7 1 0 -1.298126 2.196079 0.085625 8 6 0 -1.496397 0.021411 0.111251 9 1 0 -2.392492 0.098659 -0.533236 10 1 0 -1.870826 -0.095519 1.149948 11 6 0 -0.678495 -1.218320 -0.292940 12 1 0 -0.604665 -1.238089 -1.398794 13 1 0 -1.202693 -2.140319 0.004285 14 6 0 0.743445 -1.189001 0.291624 15 1 0 0.675493 -1.216269 1.396507 16 1 0 1.308973 -2.081695 -0.021888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6872898 4.5249048 2.5224043 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 146.2810728667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.000522 -0.001367 -0.020933 Ang= -2.40 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(RPM6) = -0.576918267367E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003572832 0.001919915 -0.001640930 2 1 0.000927399 0.000249376 -0.000387252 3 1 0.000564937 0.000427938 -0.000410541 4 6 0.000973926 -0.006992709 0.000433869 5 1 0.001580507 0.000534794 -0.000017658 6 6 -0.000092376 0.001682168 -0.000822378 7 1 -0.000199176 0.001174130 -0.000042131 8 6 0.002316442 -0.003306690 0.002577453 9 1 -0.000583090 0.000089306 -0.000191813 10 1 -0.000558601 -0.000695064 0.000156769 11 6 0.002967073 0.003352694 -0.004405975 12 1 -0.000323403 -0.001386238 -0.000583486 13 1 -0.000127810 -0.000519693 0.000906554 14 6 -0.004236575 0.005428339 0.004080476 15 1 0.000246937 -0.002108610 0.000607512 16 1 0.000116642 0.000150345 -0.000260470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992709 RMS 0.002115253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673775 RMS 0.000995006 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= 1.69D-04 DEPred=-5.11D-04 R=-3.30D-01 Trust test=-3.30D-01 RLast= 4.85D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00124 0.00331 0.00770 0.01583 0.01678 Eigenvalues --- 0.02878 0.03002 0.03104 0.03132 0.03443 Eigenvalues --- 0.03555 0.03938 0.04384 0.06510 0.06616 Eigenvalues --- 0.07171 0.07494 0.07612 0.08567 0.09336 Eigenvalues --- 0.10048 0.10385 0.10480 0.11926 0.14164 Eigenvalues --- 0.15527 0.24612 0.25186 0.25347 0.25358 Eigenvalues --- 0.25409 0.25436 0.25912 0.26731 0.27443 Eigenvalues --- 0.27919 0.31525 0.34423 0.36585 0.40016 Eigenvalues --- 0.45520 0.72279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.26353993D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40796 0.42457 0.16746 Iteration 1 RMS(Cart)= 0.01693641 RMS(Int)= 0.00047290 Iteration 2 RMS(Cart)= 0.00032429 RMS(Int)= 0.00041057 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00041057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09512 0.00066 0.00276 0.00020 0.00296 2.09808 R2 2.09128 0.00025 0.00197 0.00043 0.00240 2.09369 R3 2.85064 -0.00567 -0.01030 -0.00263 -0.01312 2.83753 R4 2.91157 -0.00158 -0.00575 0.00061 -0.00504 2.90654 R5 2.05028 0.00125 0.00593 0.00034 0.00627 2.05655 R6 2.52525 0.00000 0.00046 0.00041 0.00064 2.52588 R7 2.05553 0.00108 0.00106 0.00018 0.00124 2.05676 R8 2.83007 0.00126 0.00417 0.00097 0.00506 2.83513 R9 2.09096 0.00059 0.00141 0.00075 0.00216 2.09312 R10 2.09816 0.00044 0.00055 -0.00007 0.00049 2.09865 R11 2.90875 -0.00172 -0.00393 -0.00035 -0.00408 2.90466 R12 2.09475 0.00051 -0.00253 0.00003 -0.00250 2.09225 R13 2.08145 0.00071 0.00419 0.00142 0.00561 2.08707 R14 2.90581 -0.00236 -0.00369 -0.00102 -0.00453 2.90128 R15 2.09251 0.00077 -0.00060 0.00012 -0.00047 2.09203 R16 2.08300 0.00003 0.00381 0.00073 0.00454 2.08755 A1 1.86275 -0.00055 -0.01010 -0.00311 -0.01303 1.84972 A2 1.88824 0.00052 0.00453 0.00271 0.00692 1.89516 A3 1.90996 0.00046 0.00571 0.00138 0.00683 1.91679 A4 1.91682 -0.00046 0.00250 -0.00023 0.00182 1.91864 A5 1.90569 0.00057 0.00773 -0.00018 0.00713 1.91282 A6 1.97689 -0.00056 -0.01043 -0.00071 -0.00991 1.96698 A7 2.01491 -0.00186 -0.00847 -0.00056 -0.00945 2.00546 A8 2.14727 0.00147 0.00621 0.00015 0.00730 2.15457 A9 2.12094 0.00040 0.00205 0.00045 0.00207 2.12301 A10 2.12075 0.00033 0.00361 -0.00052 0.00260 2.12335 A11 2.16663 -0.00167 -0.01428 0.00047 -0.01278 2.15384 A12 1.99573 0.00133 0.01055 0.00008 0.01013 2.00586 A13 1.92298 -0.00009 0.00215 -0.00271 -0.00108 1.92190 A14 1.88672 0.00076 0.00666 0.00132 0.00759 1.89431 A15 1.96817 -0.00034 -0.01035 0.00389 -0.00502 1.96315 A16 1.85370 -0.00020 -0.00434 -0.00027 -0.00440 1.84930 A17 1.91093 -0.00002 0.00572 -0.00113 0.00411 1.91504 A18 1.91774 -0.00009 0.00051 -0.00132 -0.00117 1.91658 A19 1.88780 0.00125 0.01952 0.00344 0.02259 1.91040 A20 1.92885 -0.00017 -0.00287 -0.00354 -0.00690 1.92195 A21 1.95647 -0.00107 -0.02637 0.00417 -0.02074 1.93573 A22 1.86082 -0.00036 -0.00216 -0.00289 -0.00474 1.85608 A23 1.89442 0.00066 0.01595 0.00213 0.01757 1.91198 A24 1.93207 -0.00022 -0.00234 -0.00337 -0.00607 1.92600 A25 1.94752 0.00050 -0.01092 0.00110 -0.00845 1.93907 A26 1.88464 0.00124 0.02238 0.00374 0.02588 1.91052 A27 1.93054 -0.00091 -0.00758 -0.00242 -0.01057 1.91997 A28 1.89875 0.00026 0.01123 0.00292 0.01376 1.91251 A29 1.92929 -0.00068 -0.00299 -0.00220 -0.00560 1.92370 A30 1.87061 -0.00039 -0.01155 -0.00306 -0.01439 1.85622 D1 -1.26040 0.00032 0.01150 -0.01062 0.00098 -1.25942 D2 1.86981 0.00052 0.00049 -0.00607 -0.00549 1.86431 D3 0.76656 -0.00029 0.00337 -0.01294 -0.00970 0.75685 D4 -2.38643 -0.00009 -0.00765 -0.00838 -0.01618 -2.40260 D5 2.90224 -0.00027 0.00783 -0.01383 -0.00608 2.89617 D6 -0.25074 -0.00008 -0.00319 -0.00928 -0.01255 -0.26329 D7 -1.38885 0.00093 0.02247 0.00301 0.02551 -1.36335 D8 2.80846 -0.00048 0.00072 -0.00362 -0.00317 2.80530 D9 0.76662 -0.00024 0.00589 -0.00079 0.00504 0.77166 D10 2.86132 0.00101 0.02693 0.00607 0.03324 2.89456 D11 0.77545 -0.00041 0.00519 -0.00056 0.00457 0.78002 D12 -1.26639 -0.00016 0.01035 0.00227 0.01278 -1.25362 D13 0.71945 0.00156 0.02534 0.00699 0.03253 0.75198 D14 -1.36642 0.00014 0.00360 0.00035 0.00386 -1.36256 D15 2.87492 0.00039 0.00876 0.00318 0.01207 2.88699 D16 -3.14118 -0.00026 0.01361 -0.00325 0.01026 -3.13092 D17 0.01442 -0.00018 0.02096 -0.00608 0.01479 0.02920 D18 -0.01165 -0.00007 0.00177 0.00157 0.00329 -0.00836 D19 -3.13924 0.00001 0.00913 -0.00126 0.00782 -3.13142 D20 -2.39975 -0.00011 -0.05849 0.02327 -0.03538 -2.43513 D21 1.86481 -0.00026 -0.05828 0.02431 -0.03383 1.83098 D22 -0.25888 -0.00045 -0.05683 0.02256 -0.03438 -0.29326 D23 0.75494 -0.00003 -0.05154 0.02062 -0.03109 0.72385 D24 -1.26368 -0.00017 -0.05133 0.02166 -0.02954 -1.29322 D25 2.89582 -0.00037 -0.04988 0.01991 -0.03010 2.86572 D26 -1.35670 0.00013 0.05553 -0.03028 0.02514 -1.33156 D27 2.89552 -0.00006 0.04828 -0.02684 0.02159 2.91710 D28 0.73125 0.00112 0.07141 -0.02285 0.04883 0.78009 D29 0.79091 -0.00024 0.05524 -0.03189 0.02326 0.81417 D30 -1.24006 -0.00044 0.04798 -0.02846 0.01970 -1.22036 D31 2.87886 0.00074 0.07111 -0.02447 0.04695 2.92581 D32 2.82045 -0.00055 0.05361 -0.03363 0.01965 2.84010 D33 0.78948 -0.00074 0.04635 -0.03019 0.01609 0.80557 D34 -1.37478 0.00044 0.06948 -0.02620 0.04334 -1.33144 D35 -0.97506 -0.00205 -0.05999 0.00927 -0.05125 -1.02630 D36 1.10245 -0.00004 -0.03166 0.01643 -0.01538 1.08707 D37 -3.13123 -0.00075 -0.04072 0.01319 -0.02792 3.12404 D38 1.10902 -0.00072 -0.04203 0.01750 -0.02462 1.08440 D39 -3.09666 0.00129 -0.01370 0.02466 0.01125 -3.08541 D40 -1.04716 0.00058 -0.02276 0.02142 -0.00128 -1.04844 D41 -3.13752 -0.00089 -0.03646 0.01335 -0.02345 3.12222 D42 -1.06001 0.00112 -0.00813 0.02052 0.01242 -1.04759 D43 0.98949 0.00041 -0.01720 0.01727 -0.00011 0.98938 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.060048 0.001800 NO RMS Displacement 0.017088 0.001200 NO Predicted change in Energy=-3.915587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486031 0.088074 -0.100723 2 1 0 1.857173 0.038548 -1.145937 3 1 0 2.386467 0.175371 0.538890 4 6 0 0.632751 1.314821 0.046491 5 1 0 1.179299 2.255906 0.046633 6 6 0 -0.699392 1.277629 0.149515 7 1 0 -1.290536 2.186450 0.245394 8 6 0 -1.491330 0.003494 0.166204 9 1 0 -2.414204 0.120664 -0.434979 10 1 0 -1.827372 -0.189722 1.206914 11 6 0 -0.683699 -1.197313 -0.351884 12 1 0 -0.618542 -1.149171 -1.456086 13 1 0 -1.207779 -2.139475 -0.112238 14 6 0 0.730247 -1.205776 0.246280 15 1 0 0.667033 -1.312343 1.346380 16 1 0 1.294205 -2.082510 -0.119250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110257 0.000000 3 H 1.107931 1.771303 0.000000 4 C 1.501555 2.133065 2.148563 0.000000 5 H 2.194378 2.607377 2.455239 1.088281 0.000000 6 C 2.500747 3.122426 3.299866 1.336639 2.120635 7 H 3.497471 4.056767 4.201301 2.120927 2.478792 8 C 2.990499 3.596584 3.899455 2.499126 3.495699 9 H 3.914668 4.330920 4.898761 3.307833 4.207668 10 H 3.572916 4.377658 4.282054 3.108446 4.045666 11 C 2.534370 2.934945 3.479032 2.864011 3.943894 12 H 2.792313 2.763337 3.842449 3.145589 4.133393 13 H 3.495529 3.899519 4.324475 3.917258 5.004273 14 C 1.538073 2.180957 2.176293 2.530382 3.496391 15 H 2.173944 3.074571 2.412838 2.931361 3.831992 16 H 2.179123 2.422789 2.593108 3.465091 4.343107 6 7 8 9 10 6 C 0.000000 7 H 1.088393 0.000000 8 C 1.500287 2.193601 0.000000 9 H 2.149600 2.448063 1.107631 0.000000 10 H 2.131560 2.618951 1.110556 1.771024 0.000000 11 C 2.525269 3.489247 1.537082 2.176835 2.180156 12 H 2.910987 3.804336 2.173067 2.424776 3.077886 13 H 3.464617 4.341472 2.179506 2.582218 2.434255 14 C 2.867147 3.948514 2.530643 3.480105 2.914893 15 H 3.163472 4.157619 2.789762 3.836765 2.738938 16 H 3.916273 5.003786 3.491719 4.325038 3.884018 11 12 13 14 15 11 C 0.000000 12 H 1.107169 0.000000 13 H 1.104427 1.770263 0.000000 14 C 1.535291 2.172668 2.180888 0.000000 15 H 2.172973 3.087578 2.515280 1.107055 0.000000 16 H 2.179403 2.513335 2.502642 1.104682 1.770473 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 1.491996 0.059663 -0.107452 2 1 0 1.875916 -0.059499 -1.142380 3 1 0 2.385454 0.166904 0.538878 4 6 0 0.662572 1.309827 -0.045699 5 1 0 1.228556 2.238125 -0.093446 6 6 0 -0.671311 1.305498 0.039973 7 1 0 -1.244618 2.230061 0.073159 8 6 0 -1.489773 0.050721 0.120710 9 1 0 -2.401915 0.150281 -0.499719 10 1 0 -1.843602 -0.073350 1.166055 11 6 0 -0.700504 -1.194750 -0.313427 12 1 0 -0.619653 -1.213833 -1.417475 13 1 0 -1.247244 -2.110278 -0.025949 14 6 0 0.704865 -1.195822 0.304679 15 1 0 0.624794 -1.235333 1.408128 16 1 0 1.255254 -2.103894 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7071516 4.5394488 2.5413984 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 146.4141836222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000376 0.000430 0.011757 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617552823428E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620687 0.000006108 0.000140343 2 1 -0.000041647 -0.000011680 -0.000035673 3 1 0.000061775 -0.000007335 -0.000061345 4 6 0.000467933 -0.000617282 -0.000216355 5 1 0.000133707 0.000067994 0.000015975 6 6 -0.000173139 0.000188601 0.000101279 7 1 -0.000036965 0.000098172 0.000025801 8 6 -0.000025191 -0.000335078 0.000192508 9 1 -0.000045120 0.000003298 -0.000062825 10 1 -0.000092052 -0.000060971 0.000020327 11 6 0.000591037 0.000440168 -0.000229300 12 1 0.000019359 -0.000062580 -0.000010148 13 1 0.000077374 -0.000079115 0.000111922 14 6 -0.000241533 0.000422383 0.000021591 15 1 -0.000065598 -0.000007763 -0.000036374 16 1 -0.000009253 -0.000044920 0.000022274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620687 RMS 0.000214655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561784 RMS 0.000124227 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -4.06D-04 DEPred=-3.92D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0814D-01 Trust test= 1.04D+00 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00132 0.00335 0.00785 0.01582 0.01679 Eigenvalues --- 0.02864 0.02999 0.03108 0.03130 0.03441 Eigenvalues --- 0.03554 0.03937 0.04307 0.06508 0.06599 Eigenvalues --- 0.07168 0.07491 0.07611 0.08575 0.09307 Eigenvalues --- 0.10048 0.10382 0.10483 0.11733 0.14283 Eigenvalues --- 0.15379 0.24619 0.25192 0.25354 0.25361 Eigenvalues --- 0.25411 0.25440 0.25865 0.26712 0.27410 Eigenvalues --- 0.27926 0.31450 0.34561 0.36720 0.39672 Eigenvalues --- 0.44815 0.72242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.11294026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07731 -0.06852 0.07963 -0.08841 Iteration 1 RMS(Cart)= 0.01038578 RMS(Int)= 0.00012992 Iteration 2 RMS(Cart)= 0.00007039 RMS(Int)= 0.00011742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09808 0.00002 0.00025 0.00019 0.00044 2.09853 R2 2.09369 0.00001 -0.00011 -0.00004 -0.00015 2.09353 R3 2.83753 -0.00056 -0.00061 -0.00050 -0.00110 2.83642 R4 2.90654 -0.00051 -0.00099 -0.00075 -0.00177 2.90477 R5 2.05655 0.00013 0.00022 0.00022 0.00044 2.05699 R6 2.52588 0.00027 0.00028 0.00016 0.00045 2.52633 R7 2.05676 0.00010 0.00024 -0.00003 0.00021 2.05697 R8 2.83513 0.00018 0.00061 0.00009 0.00071 2.83585 R9 2.09312 0.00007 0.00024 0.00017 0.00041 2.09353 R10 2.09865 0.00006 0.00003 -0.00014 -0.00011 2.09854 R11 2.90466 -0.00006 0.00006 0.00008 0.00011 2.90477 R12 2.09225 0.00001 -0.00012 -0.00013 -0.00025 2.09200 R13 2.08707 0.00006 0.00021 0.00033 0.00054 2.08761 R14 2.90128 -0.00053 -0.00052 -0.00034 -0.00084 2.90043 R15 2.09203 -0.00003 0.00004 -0.00014 -0.00010 2.09193 R16 2.08755 0.00002 0.00008 -0.00005 0.00003 2.08758 A1 1.84972 0.00001 -0.00052 -0.00010 -0.00068 1.84903 A2 1.89516 -0.00001 0.00047 -0.00066 -0.00006 1.89510 A3 1.91679 -0.00007 0.00078 -0.00042 0.00044 1.91723 A4 1.91864 -0.00006 0.00168 0.00053 0.00233 1.92097 A5 1.91282 -0.00001 0.00129 0.00008 0.00152 1.91434 A6 1.96698 0.00013 -0.00351 0.00053 -0.00340 1.96359 A7 2.00546 -0.00010 0.00030 -0.00036 0.00011 2.00557 A8 2.15457 0.00005 -0.00082 0.00080 -0.00037 2.15420 A9 2.12301 0.00006 0.00050 -0.00041 0.00027 2.12329 A10 2.12335 0.00009 -0.00020 0.00024 0.00022 2.12357 A11 2.15384 -0.00022 0.00045 -0.00049 -0.00038 2.15346 A12 2.00586 0.00013 -0.00028 0.00028 0.00017 2.00603 A13 1.92190 0.00003 -0.00059 -0.00042 -0.00089 1.92101 A14 1.89431 0.00012 -0.00020 0.00138 0.00133 1.89564 A15 1.96315 -0.00016 0.00126 -0.00121 -0.00036 1.96279 A16 1.84930 -0.00003 -0.00026 -0.00005 -0.00037 1.84893 A17 1.91504 0.00005 -0.00020 -0.00010 -0.00015 1.91489 A18 1.91658 0.00001 -0.00011 0.00048 0.00046 1.91704 A19 1.91040 0.00008 0.00132 0.00020 0.00155 1.91194 A20 1.92195 -0.00006 -0.00006 -0.00054 -0.00047 1.92148 A21 1.93573 0.00011 -0.00192 0.00128 -0.00095 1.93478 A22 1.85608 0.00003 -0.00038 0.00039 -0.00003 1.85605 A23 1.91198 -0.00002 0.00084 0.00026 0.00122 1.91320 A24 1.92600 -0.00014 0.00033 -0.00163 -0.00124 1.92475 A25 1.93907 -0.00002 -0.00339 -0.00139 -0.00510 1.93398 A26 1.91052 0.00009 0.00160 0.00006 0.00165 1.91217 A27 1.91997 -0.00003 0.00049 0.00109 0.00175 1.92172 A28 1.91251 0.00000 0.00125 -0.00087 0.00043 1.91295 A29 1.92370 -0.00004 0.00085 0.00071 0.00164 1.92534 A30 1.85622 -0.00001 -0.00057 0.00047 -0.00013 1.85609 D1 -1.25942 -0.00001 -0.01845 0.00111 -0.01737 -1.27679 D2 1.86431 0.00001 -0.01962 0.00315 -0.01649 1.84782 D3 0.75685 -0.00004 -0.01790 0.00090 -0.01695 0.73990 D4 -2.40260 -0.00002 -0.01907 0.00294 -0.01607 -2.41867 D5 2.89617 0.00000 -0.01745 0.00176 -0.01567 2.88050 D6 -0.26329 0.00002 -0.01862 0.00380 -0.01479 -0.27808 D7 -1.36335 0.00007 0.02291 -0.00084 0.02209 -1.34126 D8 2.80530 0.00002 0.02256 0.00111 0.02374 2.82904 D9 0.77166 -0.00002 0.02201 -0.00013 0.02192 0.79358 D10 2.89456 0.00010 0.02235 -0.00052 0.02179 2.91634 D11 0.78002 0.00005 0.02201 0.00143 0.02344 0.80346 D12 -1.25362 0.00002 0.02145 0.00019 0.02162 -1.23200 D13 0.75198 0.00009 0.02168 -0.00163 0.02004 0.77202 D14 -1.36256 0.00004 0.02134 0.00033 0.02169 -1.34087 D15 2.88699 0.00001 0.02079 -0.00091 0.01987 2.90686 D16 -3.13092 -0.00002 0.00137 -0.00268 -0.00127 -3.13219 D17 0.02920 -0.00006 0.00271 -0.00466 -0.00193 0.02727 D18 -0.00836 0.00001 0.00013 -0.00050 -0.00034 -0.00870 D19 -3.13142 -0.00003 0.00146 -0.00248 -0.00100 -3.13242 D20 -2.43513 0.00007 0.00924 0.00368 0.01298 -2.42215 D21 1.83098 0.00003 0.01000 0.00318 0.01316 1.84414 D22 -0.29326 0.00005 0.00945 0.00239 0.01189 -0.28137 D23 0.72385 0.00003 0.01049 0.00181 0.01236 0.73622 D24 -1.29322 -0.00001 0.01126 0.00131 0.01254 -1.28068 D25 2.86572 0.00001 0.01070 0.00053 0.01127 2.87699 D26 -1.33156 0.00001 -0.00616 -0.00012 -0.00624 -1.33779 D27 2.91710 -0.00004 -0.00644 -0.00040 -0.00684 2.91026 D28 0.78009 0.00010 -0.00545 0.00116 -0.00431 0.77578 D29 0.81417 -0.00002 -0.00617 -0.00157 -0.00774 0.80643 D30 -1.22036 -0.00007 -0.00646 -0.00185 -0.00834 -1.22870 D31 2.92581 0.00007 -0.00547 -0.00029 -0.00581 2.92000 D32 2.84010 -0.00003 -0.00667 -0.00141 -0.00801 2.83209 D33 0.80557 -0.00008 -0.00696 -0.00169 -0.00861 0.79696 D34 -1.33144 0.00006 -0.00597 -0.00013 -0.00608 -1.33752 D35 -1.02630 -0.00019 -0.01051 -0.00128 -0.01162 -1.03792 D36 1.08707 -0.00008 -0.00994 -0.00269 -0.01256 1.07451 D37 3.12404 -0.00011 -0.00940 -0.00221 -0.01150 3.11254 D38 1.08440 -0.00004 -0.00952 -0.00003 -0.00949 1.07491 D39 -3.08541 0.00007 -0.00895 -0.00144 -0.01043 -3.09584 D40 -1.04844 0.00004 -0.00841 -0.00096 -0.00937 -1.05782 D41 3.12222 -0.00010 -0.00928 -0.00035 -0.00953 3.11269 D42 -1.04759 0.00001 -0.00871 -0.00175 -0.01047 -1.05806 D43 0.98938 -0.00002 -0.00817 -0.00128 -0.00941 0.97997 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.040899 0.001800 NO RMS Displacement 0.010399 0.001200 NO Predicted change in Energy=-9.051381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484564 0.086907 -0.107549 2 1 0 1.839424 0.035449 -1.158558 3 1 0 2.395343 0.173186 0.517247 4 6 0 0.633659 1.313248 0.050457 5 1 0 1.181629 2.253749 0.057260 6 6 0 -0.698542 1.276655 0.156009 7 1 0 -1.288703 2.185236 0.261045 8 6 0 -1.491678 0.002728 0.162457 9 1 0 -2.409011 0.123013 -0.446941 10 1 0 -1.837906 -0.193975 1.199107 11 6 0 -0.680318 -1.196780 -0.352979 12 1 0 -0.610831 -1.150072 -1.456848 13 1 0 -1.203747 -2.139828 -0.114072 14 6 0 0.730102 -1.203076 0.252346 15 1 0 0.661403 -1.297384 1.353181 16 1 0 1.294964 -2.084409 -0.100557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110492 0.000000 3 H 1.107850 1.770971 0.000000 4 C 1.500971 2.132687 2.149689 0.000000 5 H 2.194114 2.613764 2.452230 1.088513 0.000000 6 C 2.500183 3.116080 3.304582 1.336877 2.121205 7 H 3.497120 4.052411 4.205494 2.121364 2.479670 8 C 2.989649 3.583628 3.906899 2.499412 3.496389 9 H 3.908505 4.308510 4.900407 3.304830 4.205585 10 H 3.581208 4.374240 4.303503 3.114442 4.051267 11 C 2.528795 2.918295 3.477613 2.861736 3.942245 12 H 2.782338 2.738282 3.832120 3.144625 4.134179 13 H 3.490761 3.883770 4.324587 3.914954 5.002290 14 C 1.537138 2.180639 2.176533 2.526251 3.491644 15 H 2.174301 3.077824 2.422376 2.917748 3.815834 16 H 2.179590 2.430967 2.586359 3.464708 4.342507 6 7 8 9 10 6 C 0.000000 7 H 1.088504 0.000000 8 C 1.500665 2.194141 0.000000 9 H 2.149451 2.451345 1.107851 0.000000 10 H 2.132828 2.615765 1.110500 1.770908 0.000000 11 C 2.525328 3.490728 1.537140 2.176938 2.180504 12 H 2.915134 3.812472 2.174164 2.423656 3.077976 13 H 3.464179 4.342132 2.179431 2.585327 2.431654 14 C 2.863455 3.944148 2.529496 3.478728 2.917072 15 H 3.147753 4.138153 2.782782 3.832154 2.736384 16 H 3.916203 5.003594 3.491517 4.325751 3.883006 11 12 13 14 15 11 C 0.000000 12 H 1.107039 0.000000 13 H 1.104715 1.770371 0.000000 14 C 1.534844 2.173076 2.179803 0.000000 15 H 2.172860 3.088129 2.518200 1.107001 0.000000 16 H 2.180216 2.518842 2.499362 1.104698 1.770356 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 1.490160 0.062130 -0.114004 2 1 0 1.858768 -0.059669 -1.154430 3 1 0 2.393480 0.170773 0.518088 4 6 0 0.659493 1.310328 -0.043933 5 1 0 1.224277 2.239896 -0.086169 6 6 0 -0.674505 1.303236 0.043472 7 1 0 -1.249512 2.226580 0.083991 8 6 0 -1.490620 0.045954 0.115541 9 1 0 -2.396964 0.144512 -0.513872 10 1 0 -1.854897 -0.080934 1.156892 11 6 0 -0.693977 -1.196661 -0.313489 12 1 0 -0.608144 -1.218807 -1.416974 13 1 0 -1.237726 -2.114155 -0.025502 14 6 0 0.707448 -1.190209 0.312378 15 1 0 0.621582 -1.215766 1.415747 16 1 0 1.261142 -2.101096 0.022437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7123946 4.5414690 2.5456532 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 146.4485900923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000572 0.000272 -0.001421 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618442067488E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000017 0.000047825 0.000073367 2 1 0.000001600 -0.000037328 0.000009997 3 1 0.000000198 0.000048652 0.000001156 4 6 0.000203331 0.000034163 -0.000066068 5 1 0.000009480 0.000007348 0.000010395 6 6 -0.000061815 0.000084741 0.000095110 7 1 0.000007898 0.000007682 -0.000003379 8 6 -0.000039204 -0.000081607 -0.000049719 9 1 0.000009523 -0.000001993 -0.000011243 10 1 -0.000003114 -0.000009016 -0.000007271 11 6 0.000022356 -0.000160179 0.000086221 12 1 0.000005281 -0.000007005 0.000010644 13 1 0.000007931 -0.000009424 0.000001254 14 6 -0.000144761 0.000074020 -0.000138394 15 1 0.000019910 -0.000004645 0.000007521 16 1 -0.000038628 0.000006766 -0.000019592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203331 RMS 0.000059825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167326 RMS 0.000037830 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -8.89D-06 DEPred=-9.05D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 8.4853D-01 2.7355D-01 Trust test= 9.82D-01 RLast= 9.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00118 0.00350 0.00788 0.01588 0.01664 Eigenvalues --- 0.02879 0.02992 0.03112 0.03142 0.03441 Eigenvalues --- 0.03550 0.03930 0.04469 0.06515 0.06635 Eigenvalues --- 0.07165 0.07499 0.07610 0.08564 0.09299 Eigenvalues --- 0.10048 0.10382 0.10490 0.12142 0.14126 Eigenvalues --- 0.15360 0.24590 0.25089 0.25349 0.25365 Eigenvalues --- 0.25414 0.25427 0.25996 0.26543 0.27402 Eigenvalues --- 0.27921 0.31296 0.34497 0.36569 0.38605 Eigenvalues --- 0.44233 0.71792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.30381771D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79189 0.30517 -0.04314 -0.01659 -0.03732 Iteration 1 RMS(Cart)= 0.00147655 RMS(Int)= 0.00006151 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00006151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09853 -0.00001 -0.00004 0.00003 -0.00001 2.09852 R2 2.09353 0.00000 0.00002 0.00002 0.00003 2.09357 R3 2.83642 -0.00005 -0.00004 -0.00025 -0.00028 2.83614 R4 2.90477 0.00006 0.00023 -0.00015 0.00006 2.90483 R5 2.05699 0.00001 -0.00007 0.00006 -0.00001 2.05699 R6 2.52633 0.00014 -0.00001 0.00022 0.00023 2.52656 R7 2.05697 0.00000 0.00002 0.00000 0.00002 2.05699 R8 2.83585 0.00017 0.00004 0.00038 0.00043 2.83627 R9 2.09353 0.00000 0.00002 0.00002 0.00004 2.09358 R10 2.09854 0.00000 0.00002 -0.00003 -0.00001 2.09854 R11 2.90477 0.00001 0.00002 -0.00010 -0.00009 2.90468 R12 2.09200 -0.00001 0.00005 -0.00008 -0.00003 2.09197 R13 2.08761 0.00000 0.00001 0.00001 0.00002 2.08763 R14 2.90043 -0.00011 0.00001 -0.00051 -0.00049 2.89994 R15 2.09193 0.00001 0.00005 0.00001 0.00006 2.09199 R16 2.08758 -0.00002 0.00003 0.00002 0.00006 2.08763 A1 1.84903 0.00000 -0.00012 0.00013 -0.00001 1.84902 A2 1.89510 0.00003 0.00027 0.00024 0.00058 1.89568 A3 1.91723 -0.00005 0.00014 -0.00069 -0.00051 1.91672 A4 1.92097 -0.00005 -0.00013 -0.00037 -0.00044 1.92053 A5 1.91434 0.00005 -0.00011 0.00055 0.00052 1.91485 A6 1.96359 0.00002 -0.00005 0.00013 -0.00013 1.96345 A7 2.00557 0.00003 0.00006 0.00021 0.00036 2.00593 A8 2.15420 -0.00007 -0.00011 -0.00030 -0.00058 2.15362 A9 2.12329 0.00004 0.00005 0.00009 0.00023 2.12352 A10 2.12357 -0.00001 -0.00021 -0.00003 -0.00015 2.12342 A11 2.15346 0.00000 0.00046 0.00006 0.00034 2.15380 A12 2.00603 0.00001 -0.00025 -0.00002 -0.00019 2.00584 A13 1.92101 0.00001 -0.00024 -0.00019 -0.00036 1.92065 A14 1.89564 -0.00002 -0.00032 0.00007 -0.00019 1.89545 A15 1.96279 0.00004 0.00091 0.00016 0.00087 1.96366 A16 1.84893 0.00001 0.00005 0.00001 0.00003 1.84897 A17 1.91489 -0.00002 -0.00020 -0.00011 -0.00024 1.91465 A18 1.91704 -0.00001 -0.00026 0.00004 -0.00017 1.91687 A19 1.91194 0.00002 0.00006 -0.00009 -0.00001 1.91194 A20 1.92148 0.00003 -0.00020 0.00025 0.00012 1.92159 A21 1.93478 -0.00006 0.00040 -0.00042 -0.00019 1.93459 A22 1.85605 -0.00001 -0.00027 0.00032 0.00003 1.85608 A23 1.91320 -0.00001 -0.00007 -0.00004 -0.00005 1.91315 A24 1.92475 0.00003 0.00008 0.00000 0.00012 1.92487 A25 1.93398 0.00012 0.00049 0.00059 0.00088 1.93486 A26 1.91217 -0.00005 0.00011 -0.00043 -0.00031 1.91186 A27 1.92172 -0.00001 -0.00039 0.00012 -0.00018 1.92154 A28 1.91295 -0.00001 0.00031 -0.00010 0.00026 1.91321 A29 1.92534 -0.00007 -0.00029 -0.00044 -0.00069 1.92465 A30 1.85609 0.00002 -0.00022 0.00024 0.00000 1.85609 D1 -1.27679 -0.00001 -0.00205 -0.00002 -0.00209 -1.27887 D2 1.84782 0.00001 -0.00207 0.00055 -0.00154 1.84629 D3 0.73990 -0.00002 -0.00211 0.00007 -0.00201 0.73789 D4 -2.41867 0.00000 -0.00214 0.00064 -0.00146 -2.42014 D5 2.88050 0.00002 -0.00237 0.00059 -0.00176 2.87874 D6 -0.27808 0.00004 -0.00240 0.00116 -0.00121 -0.27929 D7 -1.34126 0.00001 0.00129 -0.00028 0.00102 -1.34024 D8 2.82904 -0.00002 0.00055 -0.00025 0.00033 2.82937 D9 0.79358 -0.00001 0.00097 -0.00036 0.00062 0.79420 D10 2.91634 0.00001 0.00142 -0.00036 0.00103 2.91738 D11 0.80346 -0.00002 0.00067 -0.00033 0.00034 0.80380 D12 -1.23200 -0.00001 0.00109 -0.00044 0.00063 -1.23137 D13 0.77202 0.00002 0.00170 -0.00037 0.00132 0.77334 D14 -1.34087 -0.00001 0.00095 -0.00034 0.00062 -1.34024 D15 2.90686 0.00001 0.00137 -0.00045 0.00092 2.90778 D16 -3.13219 -0.00001 0.00022 -0.00058 -0.00034 -3.13253 D17 0.02727 -0.00001 0.00041 -0.00099 -0.00056 0.02671 D18 -0.00870 0.00001 0.00020 0.00003 0.00025 -0.00845 D19 -3.13242 0.00001 0.00039 -0.00038 0.00003 -3.13239 D20 -2.42215 0.00000 0.00204 0.00048 0.00255 -2.41960 D21 1.84414 0.00000 0.00230 0.00052 0.00281 1.84695 D22 -0.28137 0.00001 0.00226 0.00031 0.00259 -0.27879 D23 0.73622 0.00000 0.00222 0.00009 0.00234 0.73856 D24 -1.28068 -0.00001 0.00248 0.00014 0.00260 -1.27808 D25 2.87699 0.00000 0.00243 -0.00007 0.00238 2.87937 D26 -1.33779 -0.00001 -0.00319 0.00027 -0.00290 -1.34069 D27 2.91026 -0.00003 -0.00278 -0.00021 -0.00299 2.90727 D28 0.77578 -0.00005 -0.00296 -0.00010 -0.00309 0.77269 D29 0.80643 0.00001 -0.00300 0.00006 -0.00293 0.80350 D30 -1.22870 -0.00001 -0.00259 -0.00042 -0.00303 -1.23173 D31 2.92000 -0.00003 -0.00278 -0.00031 -0.00312 2.91688 D32 2.83209 0.00000 -0.00321 0.00004 -0.00312 2.82897 D33 0.79696 -0.00001 -0.00280 -0.00044 -0.00322 0.79374 D34 -1.33752 -0.00004 -0.00298 -0.00033 -0.00332 -1.34084 D35 -1.03792 0.00002 0.00100 0.00008 0.00117 -1.03675 D36 1.07451 0.00003 0.00164 -0.00015 0.00152 1.07603 D37 3.11254 0.00001 0.00138 -0.00017 0.00127 3.11381 D38 1.07491 0.00000 0.00130 -0.00032 0.00100 1.07591 D39 -3.09584 0.00001 0.00194 -0.00055 0.00136 -3.09449 D40 -1.05782 -0.00002 0.00168 -0.00057 0.00110 -1.05671 D41 3.11269 0.00000 0.00097 0.00005 0.00107 3.11376 D42 -1.05806 0.00001 0.00161 -0.00018 0.00143 -1.05664 D43 0.97997 -0.00001 0.00135 -0.00020 0.00117 0.98114 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005531 0.001800 NO RMS Displacement 0.001477 0.001200 NO Predicted change in Energy=-6.379057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484498 0.087263 -0.108176 2 1 0 1.838168 0.035314 -1.159557 3 1 0 2.396015 0.173668 0.515556 4 6 0 0.634172 1.313648 0.051178 5 1 0 1.182215 2.254093 0.059411 6 6 0 -0.698128 1.276678 0.156866 7 1 0 -1.288296 2.185110 0.263232 8 6 0 -1.491618 0.002697 0.161436 9 1 0 -2.407621 0.123661 -0.449868 10 1 0 -1.840096 -0.193862 1.197356 11 6 0 -0.680499 -1.197604 -0.352385 12 1 0 -0.611444 -1.152651 -1.456339 13 1 0 -1.203712 -2.140345 -0.111738 14 6 0 0.729943 -1.202556 0.252241 15 1 0 0.662072 -1.296516 1.353189 16 1 0 1.294682 -2.083950 -0.100798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110488 0.000000 3 H 1.107868 1.770972 0.000000 4 C 1.500822 2.132984 2.149254 0.000000 5 H 2.194222 2.615174 2.451438 1.088510 0.000000 6 C 2.499762 3.115566 3.304392 1.336997 2.121444 7 H 3.496754 4.052250 4.205201 2.121390 2.479864 8 C 2.989500 3.582396 3.907471 2.499947 3.496938 9 H 3.907258 4.305599 4.899945 3.304485 4.205357 10 H 3.582788 4.374607 4.306340 3.115817 4.052378 11 C 2.529374 2.918098 3.478311 2.863147 3.943791 12 H 2.783505 2.738602 3.833054 3.147506 4.137706 13 H 3.491235 3.883870 4.325065 3.915920 5.003301 14 C 1.537168 2.180289 2.176952 2.526040 3.491440 15 H 2.174125 3.077478 2.422731 2.917014 3.814608 16 H 2.179507 2.430561 2.586438 3.464541 4.342457 6 7 8 9 10 6 C 0.000000 7 H 1.088514 0.000000 8 C 1.500891 2.194226 0.000000 9 H 2.149405 2.451728 1.107874 0.000000 10 H 2.132885 2.614686 1.110497 1.770947 0.000000 11 C 2.526206 3.491583 1.537091 2.176739 2.180335 12 H 2.917462 3.815194 2.174105 2.422438 3.077493 13 H 3.464651 4.342502 2.179483 2.586397 2.430537 14 C 2.862705 3.943310 2.529074 3.477947 2.918186 15 H 3.146849 4.136867 2.783274 3.832875 2.738791 16 H 3.915546 5.002916 3.490893 4.324632 3.883873 11 12 13 14 15 11 C 0.000000 12 H 1.107024 0.000000 13 H 1.104728 1.770387 0.000000 14 C 1.534583 2.172798 2.179668 0.000000 15 H 2.172847 3.088039 2.517779 1.107033 0.000000 16 H 2.179506 2.517563 2.499054 1.104727 1.770403 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 1.490457 0.051578 -0.114734 2 1 0 1.856965 -0.073758 -1.155477 3 1 0 2.395302 0.153965 0.516251 4 6 0 0.669401 1.305890 -0.043773 5 1 0 1.240943 2.231363 -0.084931 6 6 0 -0.664722 1.308111 0.043806 7 1 0 -1.233066 2.235540 0.085319 8 6 0 -1.490239 0.056632 0.114478 9 1 0 -2.394481 0.162031 -0.516887 10 1 0 -1.857646 -0.067074 1.155109 11 6 0 -0.702891 -1.192559 -0.312435 12 1 0 -0.617708 -1.217486 -1.415896 13 1 0 -1.253056 -2.105580 -0.022378 14 6 0 0.698618 -1.194710 0.312636 15 1 0 0.613418 -1.218897 1.416121 16 1 0 1.245584 -2.109752 0.022899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115016 4.5418688 2.5452782 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 146.4459541829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000151 -0.000010 0.003613 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618493304577E-02 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023905 -0.000007567 0.000029315 2 1 0.000003619 0.000014787 0.000002668 3 1 -0.000003674 -0.000017920 0.000003004 4 6 -0.000052029 0.000013660 -0.000049236 5 1 -0.000009854 -0.000006593 -0.000002017 6 6 0.000016842 0.000003821 0.000043009 7 1 0.000003639 -0.000007293 -0.000002757 8 6 -0.000051547 0.000056483 -0.000022671 9 1 0.000003367 0.000008845 -0.000001386 10 1 -0.000001396 0.000000953 -0.000003347 11 6 -0.000005780 -0.000002952 0.000041109 12 1 -0.000002178 -0.000009363 -0.000008891 13 1 0.000005451 -0.000000009 0.000000932 14 6 0.000061529 -0.000035498 -0.000036175 15 1 -0.000001893 -0.000009429 0.000000650 16 1 0.000010000 -0.000001926 0.000005794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061529 RMS 0.000022703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057461 RMS 0.000013271 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.12D-07 DEPred=-6.38D-07 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.29D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 -1 1 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00116 0.00306 0.00797 0.01601 0.01639 Eigenvalues --- 0.02881 0.02995 0.03106 0.03220 0.03439 Eigenvalues --- 0.03544 0.03950 0.04459 0.06559 0.06848 Eigenvalues --- 0.07168 0.07530 0.07609 0.08596 0.09674 Eigenvalues --- 0.10048 0.10381 0.10491 0.13882 0.15170 Eigenvalues --- 0.15952 0.24493 0.25100 0.25344 0.25386 Eigenvalues --- 0.25413 0.25421 0.26102 0.27153 0.27395 Eigenvalues --- 0.27930 0.31721 0.35381 0.37047 0.38212 Eigenvalues --- 0.44305 0.72286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.22404509D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83975 0.20522 -0.00842 -0.00689 -0.02966 Iteration 1 RMS(Cart)= 0.00062877 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09851 R2 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R3 2.83614 0.00004 0.00001 0.00004 0.00006 2.83620 R4 2.90483 0.00000 0.00008 -0.00011 -0.00003 2.90479 R5 2.05699 -0.00001 -0.00003 0.00003 0.00000 2.05698 R6 2.52656 -0.00002 -0.00004 -0.00001 -0.00005 2.52651 R7 2.05699 -0.00001 -0.00002 0.00000 -0.00001 2.05698 R8 2.83627 -0.00002 -0.00009 -0.00001 -0.00010 2.83617 R9 2.09358 0.00000 0.00001 -0.00001 0.00000 2.09358 R10 2.09854 0.00000 -0.00001 -0.00001 -0.00003 2.09851 R11 2.90468 0.00006 0.00004 0.00008 0.00012 2.90480 R12 2.09197 0.00001 0.00003 0.00002 0.00004 2.09201 R13 2.08763 0.00000 0.00003 -0.00001 0.00002 2.08765 R14 2.89994 0.00004 0.00008 -0.00004 0.00004 2.89998 R15 2.09199 0.00000 -0.00001 0.00003 0.00003 2.09202 R16 2.08763 0.00000 -0.00001 0.00003 0.00001 2.08765 A1 1.84902 0.00000 -0.00003 0.00002 -0.00002 1.84900 A2 1.89568 -0.00002 -0.00007 -0.00006 -0.00013 1.89555 A3 1.91672 0.00001 0.00003 0.00008 0.00011 1.91684 A4 1.92053 0.00002 -0.00004 0.00005 0.00002 1.92056 A5 1.91485 -0.00002 -0.00022 0.00000 -0.00021 1.91464 A6 1.96345 0.00000 0.00031 -0.00009 0.00021 1.96366 A7 2.00593 -0.00001 -0.00006 -0.00005 -0.00011 2.00582 A8 2.15362 0.00003 0.00016 0.00009 0.00024 2.15385 A9 2.12352 -0.00002 -0.00009 -0.00004 -0.00012 2.12339 A10 2.12342 0.00000 -0.00002 0.00001 0.00000 2.12342 A11 2.15380 0.00000 0.00006 -0.00004 0.00001 2.15381 A12 2.00584 0.00000 -0.00003 0.00003 0.00000 2.00585 A13 1.92065 0.00000 -0.00008 0.00000 -0.00008 1.92057 A14 1.89545 0.00000 0.00010 -0.00005 0.00006 1.89551 A15 1.96366 -0.00002 0.00003 0.00003 0.00004 1.96370 A16 1.84897 0.00000 0.00003 0.00002 0.00005 1.84901 A17 1.91465 0.00002 -0.00006 0.00001 -0.00005 1.91460 A18 1.91687 0.00000 -0.00002 0.00000 -0.00001 1.91686 A19 1.91194 -0.00001 -0.00007 -0.00001 -0.00007 1.91187 A20 1.92159 0.00000 -0.00019 0.00006 -0.00013 1.92147 A21 1.93459 0.00003 0.00062 -0.00004 0.00056 1.93515 A22 1.85608 0.00000 -0.00007 0.00000 -0.00007 1.85600 A23 1.91315 -0.00001 -0.00007 -0.00008 -0.00014 1.91301 A24 1.92487 -0.00001 -0.00025 0.00007 -0.00018 1.92469 A25 1.93486 -0.00002 0.00015 0.00012 0.00024 1.93511 A26 1.91186 0.00001 -0.00004 0.00006 0.00002 1.91189 A27 1.92154 0.00001 -0.00002 -0.00004 -0.00005 1.92149 A28 1.91321 0.00000 -0.00012 -0.00005 -0.00016 1.91305 A29 1.92465 0.00002 0.00001 0.00000 0.00002 1.92467 A30 1.85609 -0.00001 0.00001 -0.00010 -0.00009 1.85600 D1 -1.27887 0.00000 0.00080 0.00016 0.00096 -1.27791 D2 1.84629 0.00001 0.00115 0.00019 0.00134 1.84763 D3 0.73789 0.00000 0.00071 0.00018 0.00089 0.73877 D4 -2.42014 0.00001 0.00105 0.00021 0.00127 -2.41887 D5 2.87874 0.00000 0.00061 0.00016 0.00077 2.87951 D6 -0.27929 0.00000 0.00096 0.00019 0.00115 -0.27813 D7 -1.34024 -0.00001 -0.00144 0.00003 -0.00141 -1.34164 D8 2.82937 0.00000 -0.00137 -0.00002 -0.00138 2.82799 D9 0.79420 0.00000 -0.00134 0.00009 -0.00125 0.79295 D10 2.91738 -0.00001 -0.00129 -0.00004 -0.00133 2.91605 D11 0.80380 0.00001 -0.00122 -0.00009 -0.00130 0.80250 D12 -1.23137 0.00001 -0.00119 0.00002 -0.00118 -1.23254 D13 0.77334 -0.00003 -0.00130 -0.00005 -0.00135 0.77199 D14 -1.34024 -0.00001 -0.00122 -0.00010 -0.00132 -1.34156 D15 2.90778 -0.00001 -0.00120 0.00001 -0.00119 2.90658 D16 -3.13253 0.00000 -0.00039 -0.00003 -0.00042 -3.13295 D17 0.02671 -0.00001 -0.00069 -0.00025 -0.00094 0.02577 D18 -0.00845 0.00001 -0.00001 0.00000 -0.00001 -0.00846 D19 -3.13239 0.00000 -0.00032 -0.00022 -0.00053 -3.13292 D20 -2.41960 0.00001 0.00073 0.00018 0.00091 -2.41870 D21 1.84695 0.00001 0.00068 0.00019 0.00086 1.84781 D22 -0.27879 0.00002 0.00061 0.00020 0.00081 -0.27798 D23 0.73856 0.00000 0.00044 -0.00003 0.00042 0.73898 D24 -1.27808 0.00000 0.00039 -0.00002 0.00037 -1.27771 D25 2.87937 0.00001 0.00032 0.00000 0.00032 2.87970 D26 -1.34069 -0.00001 -0.00097 -0.00001 -0.00097 -1.34166 D27 2.90727 0.00000 -0.00074 -0.00003 -0.00077 2.90649 D28 0.77269 -0.00001 -0.00069 -0.00013 -0.00083 0.77186 D29 0.80350 -0.00001 -0.00110 0.00001 -0.00109 0.80241 D30 -1.23173 0.00000 -0.00086 -0.00002 -0.00088 -1.23261 D31 2.91688 -0.00001 -0.00082 -0.00011 -0.00094 2.91594 D32 2.82897 0.00000 -0.00110 0.00004 -0.00106 2.82790 D33 0.79374 0.00000 -0.00087 0.00001 -0.00086 0.79288 D34 -1.34084 0.00000 -0.00083 -0.00009 -0.00092 -1.34176 D35 -1.03675 0.00002 0.00115 0.00001 0.00117 -1.03558 D36 1.07603 0.00001 0.00112 0.00013 0.00125 1.07728 D37 3.11381 0.00001 0.00107 -0.00002 0.00105 3.11486 D38 1.07591 0.00001 0.00142 -0.00007 0.00135 1.07727 D39 -3.09449 0.00000 0.00139 0.00005 0.00143 -3.09306 D40 -1.05671 0.00001 0.00134 -0.00010 0.00124 -1.05548 D41 3.11376 0.00001 0.00115 -0.00008 0.00108 3.11484 D42 -1.05664 -0.00001 0.00112 0.00004 0.00115 -1.05548 D43 0.98114 0.00000 0.00107 -0.00011 0.00096 0.98210 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002383 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-1.495488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484607 0.087335 -0.107948 2 1 0 1.839081 0.035703 -1.159068 3 1 0 2.395654 0.173718 0.516488 4 6 0 0.634040 1.313653 0.050905 5 1 0 1.182015 2.254137 0.058788 6 6 0 -0.698206 1.276772 0.156997 7 1 0 -1.288290 2.185251 0.263354 8 6 0 -1.491793 0.002912 0.161410 9 1 0 -2.407482 0.123946 -0.450350 10 1 0 -1.840744 -0.193522 1.197180 11 6 0 -0.680615 -1.197610 -0.351984 12 1 0 -0.612041 -1.153287 -1.456016 13 1 0 -1.203760 -2.140224 -0.110650 14 6 0 0.730201 -1.202732 0.251819 15 1 0 0.662815 -1.297557 1.352737 16 1 0 1.294869 -2.083845 -0.102059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110482 0.000000 3 H 1.107876 1.770963 0.000000 4 C 1.500851 2.132912 2.149303 0.000000 5 H 2.194173 2.614643 2.451643 1.088508 0.000000 6 C 2.499926 3.116104 3.304229 1.336972 2.121348 7 H 3.496867 4.052690 4.204972 2.121361 2.479717 8 C 2.989755 3.583219 3.907364 2.499883 3.496826 9 H 3.907293 4.306201 4.899732 3.304166 4.204928 10 H 3.583322 4.375564 4.306422 3.116100 4.052658 11 C 2.529589 2.919128 3.478249 2.863054 3.943688 12 H 2.784306 2.740415 3.833789 3.147907 4.138091 13 H 3.491324 3.884935 4.324744 3.915721 5.003103 14 C 1.537151 2.180353 2.176786 2.526224 3.491610 15 H 2.174137 3.077393 2.422126 2.917878 3.815547 16 H 2.179462 2.430209 2.586680 3.464546 4.342429 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 C 1.500839 2.194177 0.000000 9 H 2.149303 2.451723 1.107875 0.000000 10 H 2.132871 2.614536 1.110483 1.770970 0.000000 11 C 2.526249 3.491656 1.537152 2.176754 2.180368 12 H 2.917947 3.815676 2.174126 2.422044 3.077386 13 H 3.464546 4.342437 2.179452 2.586660 2.430188 14 C 2.863089 3.943713 2.529626 3.478243 2.919241 15 H 3.147911 4.138058 2.784388 3.833866 2.740602 16 H 3.915763 5.003141 3.491340 4.324703 3.885024 11 12 13 14 15 11 C 0.000000 12 H 1.107046 0.000000 13 H 1.104737 1.770363 0.000000 14 C 1.534603 2.172731 2.179560 0.000000 15 H 2.172756 3.087907 2.517080 1.107047 0.000000 16 H 2.179544 2.517031 2.499281 1.104735 1.770359 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 1.490481 0.054501 -0.114459 2 1 0 1.858071 -0.069758 -1.154943 3 1 0 2.394627 0.158620 0.517259 4 6 0 0.666783 1.307141 -0.043954 5 1 0 1.236489 2.233730 -0.085394 6 6 0 -0.667294 1.306913 0.043978 7 1 0 -1.237331 2.233293 0.085516 8 6 0 -1.490503 0.053962 0.114388 9 1 0 -2.394604 0.157699 -0.517457 10 1 0 -1.858175 -0.070380 1.154834 11 6 0 -0.700700 -1.193888 -0.312130 12 1 0 -0.615928 -1.219212 -1.415635 13 1 0 -1.249064 -2.107811 -0.021463 14 6 0 0.701170 -1.193617 0.312183 15 1 0 0.616445 -1.218904 1.415694 16 1 0 1.249847 -2.107361 0.021557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113218 4.5413765 2.5448535 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 146.4424290817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\product_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000001 -0.000959 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508052986E-02 A.U. after 8 cycles NFock= 7 Conv=0.55D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002316 0.000008137 0.000008548 2 1 0.000000581 0.000001890 -0.000000417 3 1 -0.000002496 -0.000000112 0.000000428 4 6 -0.000003792 0.000003939 -0.000002955 5 1 -0.000000406 -0.000000648 -0.000000580 6 6 0.000013603 -0.000000527 0.000000819 7 1 0.000001212 -0.000001223 -0.000000630 8 6 -0.000005093 0.000003751 -0.000004437 9 1 0.000000524 0.000002540 0.000000405 10 1 -0.000001690 -0.000001901 0.000000141 11 6 -0.000009769 -0.000008580 0.000005084 12 1 -0.000003285 0.000000097 -0.000001237 13 1 0.000001447 -0.000000590 -0.000000158 14 6 0.000008870 -0.000006780 -0.000005001 15 1 0.000001796 0.000001139 -0.000000375 16 1 0.000000814 -0.000001131 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013603 RMS 0.000004141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010378 RMS 0.000002500 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.47D-07 DEPred=-1.50D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 6.91D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 -1 1 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00117 0.00301 0.00801 0.01599 0.01646 Eigenvalues --- 0.02907 0.02997 0.03118 0.03219 0.03443 Eigenvalues --- 0.03546 0.03943 0.04537 0.06559 0.06857 Eigenvalues --- 0.07168 0.07535 0.07610 0.08590 0.09664 Eigenvalues --- 0.10051 0.10385 0.10493 0.14064 0.15201 Eigenvalues --- 0.16085 0.24487 0.25108 0.25352 0.25388 Eigenvalues --- 0.25415 0.25425 0.26209 0.27180 0.27398 Eigenvalues --- 0.27939 0.31697 0.35574 0.37039 0.38178 Eigenvalues --- 0.44430 0.72482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.48638893D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11074 -0.08160 -0.03895 0.00954 0.00027 Iteration 1 RMS(Cart)= 0.00016047 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09851 0.00000 -0.00001 0.00001 0.00000 2.09851 R2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R3 2.83620 0.00000 0.00001 -0.00004 -0.00003 2.83617 R4 2.90479 0.00001 0.00002 0.00000 0.00002 2.90482 R5 2.05698 0.00000 -0.00001 0.00000 0.00000 2.05698 R6 2.52651 -0.00001 0.00000 -0.00002 -0.00002 2.52649 R7 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R8 2.83617 0.00001 -0.00001 0.00001 0.00000 2.83618 R9 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R10 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R11 2.90480 0.00000 0.00001 -0.00001 0.00000 2.90480 R12 2.09201 0.00000 0.00001 0.00000 0.00001 2.09202 R13 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R14 2.89998 0.00001 0.00000 0.00003 0.00003 2.90000 R15 2.09202 0.00000 0.00001 0.00000 0.00000 2.09202 R16 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A1 1.84900 0.00000 0.00001 0.00000 0.00000 1.84901 A2 1.89555 0.00000 0.00000 -0.00002 -0.00001 1.89554 A3 1.91684 0.00000 -0.00001 0.00000 -0.00001 1.91683 A4 1.92056 0.00000 -0.00003 0.00000 -0.00003 1.92052 A5 1.91464 0.00000 -0.00003 -0.00002 -0.00004 1.91460 A6 1.96366 0.00000 0.00005 0.00003 0.00009 1.96374 A7 2.00582 0.00000 0.00000 0.00000 0.00000 2.00583 A8 2.15385 0.00000 0.00001 -0.00002 -0.00001 2.15384 A9 2.12339 0.00000 -0.00001 0.00002 0.00001 2.12340 A10 2.12342 0.00000 -0.00001 -0.00001 -0.00002 2.12340 A11 2.15381 0.00001 0.00002 0.00002 0.00004 2.15385 A12 2.00585 0.00000 -0.00001 -0.00001 -0.00002 2.00582 A13 1.92057 0.00000 -0.00001 -0.00003 -0.00004 1.92053 A14 1.89551 0.00000 -0.00001 0.00004 0.00003 1.89553 A15 1.96370 0.00000 0.00003 0.00000 0.00003 1.96373 A16 1.84901 0.00000 0.00001 -0.00002 -0.00001 1.84901 A17 1.91460 0.00000 -0.00001 0.00002 0.00000 1.91460 A18 1.91686 0.00000 -0.00001 0.00000 -0.00002 1.91684 A19 1.91187 0.00000 -0.00003 -0.00001 -0.00004 1.91183 A20 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A21 1.93515 0.00000 0.00007 0.00000 0.00007 1.93522 A22 1.85600 0.00000 -0.00001 0.00000 -0.00001 1.85599 A23 1.91301 0.00000 -0.00003 0.00004 0.00001 1.91302 A24 1.92469 0.00000 0.00000 -0.00004 -0.00004 1.92464 A25 1.93511 0.00000 0.00011 0.00000 0.00010 1.93521 A26 1.91189 0.00000 -0.00003 -0.00003 -0.00006 1.91183 A27 1.92149 0.00000 -0.00002 0.00002 0.00000 1.92148 A28 1.91305 0.00000 -0.00002 0.00000 -0.00002 1.91302 A29 1.92467 0.00000 -0.00003 0.00001 -0.00002 1.92464 A30 1.85600 0.00000 -0.00001 0.00000 0.00000 1.85600 D1 -1.27791 0.00000 0.00022 0.00002 0.00023 -1.27768 D2 1.84763 0.00000 0.00027 -0.00001 0.00026 1.84789 D3 0.73877 0.00000 0.00021 0.00000 0.00021 0.73899 D4 -2.41887 0.00000 0.00026 -0.00003 0.00023 -2.41864 D5 2.87951 0.00000 0.00019 0.00000 0.00019 2.87970 D6 -0.27813 0.00000 0.00024 -0.00003 0.00022 -0.27792 D7 -1.34164 0.00000 -0.00035 -0.00001 -0.00036 -1.34201 D8 2.82799 0.00000 -0.00038 0.00001 -0.00036 2.82763 D9 0.79295 0.00000 -0.00034 0.00001 -0.00033 0.79263 D10 2.91605 0.00000 -0.00034 0.00000 -0.00034 2.91571 D11 0.80250 0.00000 -0.00037 0.00003 -0.00034 0.80216 D12 -1.23254 0.00000 -0.00033 0.00003 -0.00030 -1.23285 D13 0.77199 0.00000 -0.00032 -0.00001 -0.00033 0.77166 D14 -1.34156 0.00000 -0.00034 0.00002 -0.00032 -1.34189 D15 2.90658 0.00000 -0.00030 0.00002 -0.00029 2.90629 D16 -3.13295 0.00000 -0.00005 0.00002 -0.00002 -3.13297 D17 0.02577 0.00000 -0.00011 0.00003 -0.00007 0.02570 D18 -0.00846 0.00000 0.00001 -0.00001 0.00000 -0.00846 D19 -3.13292 0.00000 -0.00005 0.00000 -0.00005 -3.13297 D20 -2.41870 0.00000 0.00006 -0.00001 0.00005 -2.41865 D21 1.84781 0.00000 0.00006 0.00001 0.00006 1.84787 D22 -0.27798 0.00000 0.00006 -0.00001 0.00004 -0.27793 D23 0.73898 0.00000 0.00000 0.00000 0.00000 0.73898 D24 -1.27771 0.00000 0.00000 0.00002 0.00002 -1.27769 D25 2.87970 0.00000 0.00000 0.00000 0.00000 2.87970 D26 -1.34166 0.00000 -0.00014 -0.00006 -0.00020 -1.34187 D27 2.90649 0.00000 -0.00011 -0.00006 -0.00017 2.90632 D28 0.77186 0.00000 -0.00015 -0.00002 -0.00018 0.77168 D29 0.80241 0.00000 -0.00014 -0.00010 -0.00023 0.80218 D30 -1.23261 0.00000 -0.00011 -0.00009 -0.00020 -1.23282 D31 2.91594 0.00000 -0.00015 -0.00005 -0.00020 2.91573 D32 2.82790 0.00000 -0.00014 -0.00011 -0.00025 2.82766 D33 0.79288 0.00000 -0.00011 -0.00011 -0.00022 0.79266 D34 -1.34176 0.00000 -0.00015 -0.00007 -0.00022 -1.34198 D35 -1.03558 0.00001 0.00029 0.00004 0.00033 -1.03525 D36 1.07728 0.00000 0.00031 0.00000 0.00031 1.07759 D37 3.11486 0.00000 0.00027 0.00001 0.00028 3.11514 D38 1.07727 0.00000 0.00028 0.00005 0.00033 1.07760 D39 -3.09306 0.00000 0.00030 0.00002 0.00031 -3.09274 D40 -1.05548 0.00000 0.00026 0.00002 0.00029 -1.05519 D41 3.11484 0.00000 0.00025 0.00005 0.00030 3.11514 D42 -1.05548 0.00000 0.00027 0.00001 0.00028 -1.05520 D43 0.98210 0.00000 0.00023 0.00002 0.00025 0.98235 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-5.420790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9402 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6071 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8267 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0398 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7008 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5093 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9253 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4068 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6614 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6627 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.404 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9266 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0406 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6046 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5117 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9408 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.6983 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.8277 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5421 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0921 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8757 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.341 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6075 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2764 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8734 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.543 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0931 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6094 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2752 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3408 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -73.219 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 105.8614 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 42.3286 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -138.591 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 164.9838 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -15.9358 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -76.8706 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 162.032 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.4327 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 167.0772 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.9797 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -70.6195 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.2316 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -76.8659 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 166.5349 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.5048 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 1.4768 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.4846 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.503 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -138.5811 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 105.8715 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -15.9269 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 42.3402 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -73.2071 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 164.9944 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -76.8717 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 166.5298 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 44.2242 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 45.9748 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -70.6236 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 167.0708 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 162.0269 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 45.4285 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -76.8771 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -59.3346 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 61.7236 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 178.4682 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 61.7227 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -177.2191 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4744 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 178.4671 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4747 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 56.27 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484607 0.087335 -0.107948 2 1 0 1.839081 0.035703 -1.159068 3 1 0 2.395654 0.173718 0.516488 4 6 0 0.634040 1.313653 0.050905 5 1 0 1.182015 2.254137 0.058788 6 6 0 -0.698206 1.276772 0.156997 7 1 0 -1.288290 2.185251 0.263354 8 6 0 -1.491793 0.002912 0.161410 9 1 0 -2.407482 0.123946 -0.450350 10 1 0 -1.840744 -0.193522 1.197180 11 6 0 -0.680615 -1.197610 -0.351984 12 1 0 -0.612041 -1.153287 -1.456016 13 1 0 -1.203760 -2.140224 -0.110650 14 6 0 0.730201 -1.202732 0.251819 15 1 0 0.662815 -1.297557 1.352737 16 1 0 1.294869 -2.083845 -0.102059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110482 0.000000 3 H 1.107876 1.770963 0.000000 4 C 1.500851 2.132912 2.149303 0.000000 5 H 2.194173 2.614643 2.451643 1.088508 0.000000 6 C 2.499926 3.116104 3.304229 1.336972 2.121348 7 H 3.496867 4.052690 4.204972 2.121361 2.479717 8 C 2.989755 3.583219 3.907364 2.499883 3.496826 9 H 3.907293 4.306201 4.899732 3.304166 4.204928 10 H 3.583322 4.375564 4.306422 3.116100 4.052658 11 C 2.529589 2.919128 3.478249 2.863054 3.943688 12 H 2.784306 2.740415 3.833789 3.147907 4.138091 13 H 3.491324 3.884935 4.324744 3.915721 5.003103 14 C 1.537151 2.180353 2.176786 2.526224 3.491610 15 H 2.174137 3.077393 2.422126 2.917878 3.815547 16 H 2.179462 2.430209 2.586680 3.464546 4.342429 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 C 1.500839 2.194177 0.000000 9 H 2.149303 2.451723 1.107875 0.000000 10 H 2.132871 2.614536 1.110483 1.770970 0.000000 11 C 2.526249 3.491656 1.537152 2.176754 2.180368 12 H 2.917947 3.815676 2.174126 2.422044 3.077386 13 H 3.464546 4.342437 2.179452 2.586660 2.430188 14 C 2.863089 3.943713 2.529626 3.478243 2.919241 15 H 3.147911 4.138058 2.784388 3.833866 2.740602 16 H 3.915763 5.003141 3.491340 4.324703 3.885024 11 12 13 14 15 11 C 0.000000 12 H 1.107046 0.000000 13 H 1.104737 1.770363 0.000000 14 C 1.534603 2.172731 2.179560 0.000000 15 H 2.172756 3.087907 2.517080 1.107047 0.000000 16 H 2.179544 2.517031 2.499281 1.104735 1.770359 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 1.490481 0.054501 -0.114459 2 1 0 1.858071 -0.069758 -1.154943 3 1 0 2.394627 0.158620 0.517259 4 6 0 0.666783 1.307141 -0.043954 5 1 0 1.236489 2.233730 -0.085394 6 6 0 -0.667294 1.306913 0.043978 7 1 0 -1.237331 2.233293 0.085516 8 6 0 -1.490503 0.053962 0.114388 9 1 0 -2.394604 0.157699 -0.517457 10 1 0 -1.858175 -0.070380 1.154834 11 6 0 -0.700700 -1.193888 -0.312130 12 1 0 -0.615928 -1.219212 -1.415635 13 1 0 -1.249064 -2.107811 -0.021463 14 6 0 0.701170 -1.193617 0.312183 15 1 0 0.616445 -1.218904 1.415694 16 1 0 1.249847 -2.107361 0.021557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113218 4.5413765 2.5448535 ********************************************************************** 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 -- -1.07420 -0.94992 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860938 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156642 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867976 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156645 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867972 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256197 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860938 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877963 0.000000 0.000000 0.000000 14 C 0.000000 4.245268 0.000000 0.000000 15 H 0.000000 0.000000 0.867551 0.000000 16 H 0.000000 0.000000 0.000000 0.877964 Mulliken charges: 1 1 C -0.256194 2 H 0.139062 3 H 0.132534 4 C -0.156642 5 H 0.132024 6 C -0.156645 7 H 0.132028 8 C -0.256197 9 H 0.132536 10 H 0.139062 11 C -0.245267 12 H 0.132447 13 H 0.122037 14 C -0.245268 15 H 0.132449 16 H 0.122036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015401 4 C -0.024618 6 C -0.024617 8 C 0.015400 11 C 0.009217 14 C 0.009218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464424290817D+02 E-N=-2.509597482268D+02 KE=-2.116775456873D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|AP3714|24-Nov-2016| 0||# opt=calcfc pm6 geom=connectivity genchk||Title Card Required||0,1 |C,1.4846072781,0.0873346075,-0.1079480603|H,1.8390811905,0.0357026065 ,-1.1590678459|H,2.3956540029,0.173717594,0.5164880037|C,0.6340397655, 1.313652554,0.050904681|H,1.1820146954,2.2541365104,0.0587877681|C,-0. 6982059284,1.2767715193,0.1569968471|H,-1.2882900679,2.1852514139,0.26 33544999|C,-1.4917925537,0.0029119199,0.1614099315|H,-2.4074823546,0.1 23946219,-0.4503502283|H,-1.8407437519,-0.193522065,1.1971803106|C,-0. 6806146598,-1.1976101004,-0.3519844401|H,-0.6120411906,-1.1532866146,- 1.456015683|H,-1.2037604024,-2.1402238203,-0.1106498173|C,0.7302012097 ,-1.2027323357,0.2518194331|H,0.6628152934,-1.2975572227,1.3527374217| H,1.2948694737,-2.0838447859,-0.1020588218||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0061851|RMSD=5.485e-009|RMSF=4.141e-006|Dipole=0.003315 1,-0.1459528,-0.009019|PG=C01 [X(C6H10)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:43:58 2016.