Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6288. 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=H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=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 3.91556 4.1731 0.64414 C 3.14411 5.26303 0.64293 C 1.67572 5.26304 0.64432 C 0.90424 4.17309 0.64305 H 3.53013 3.16343 0.64643 H 4.99509 4.21542 0.64291 H 3.59484 6.26046 0.64076 H 1.22499 6.26048 0.64646 H 1.28969 3.16344 0.64097 H -0.17529 4.21544 0.64413 C 3.46148 3.77972 -1.19185 C 2.13523 3.79252 -1.14016 H 4.05941 4.65802 -1.39483 H 4.05636 2.8899 -1.03534 H 1.54035 4.68233 -1.29666 H 1.5373 2.91421 -0.93717 Add virtual bond connecting atoms H16 and H9 Dist= 3.06D+00. The following ModRedundant input section has been read: B 1 11 F B 4 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 estimate D2E/DX2 ! ! R2 R(1,5) 1.0807 estimate D2E/DX2 ! ! R3 R(1,6) 1.0804 estimate D2E/DX2 ! ! R4 R(1,11) 1.9318 Frozen ! ! R5 R(2,3) 1.4684 estimate D2E/DX2 ! ! R6 R(2,7) 1.0945 estimate D2E/DX2 ! ! R7 R(3,4) 1.3353 estimate D2E/DX2 ! ! R8 R(3,8) 1.0946 estimate D2E/DX2 ! ! R9 R(4,9) 1.0807 estimate D2E/DX2 ! ! R10 R(4,10) 1.0804 estimate D2E/DX2 ! ! R11 R(4,12) 2.2 Frozen ! ! R12 R(9,16) 1.6168 estimate D2E/DX2 ! ! R13 R(11,12) 1.3273 estimate D2E/DX2 ! ! R14 R(11,13) 1.0817 estimate D2E/DX2 ! ! R15 R(11,14) 1.0817 estimate D2E/DX2 ! ! R16 R(12,15) 1.0817 estimate D2E/DX2 ! ! R17 R(12,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.8153 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.0455 estimate D2E/DX2 ! ! A3 A(5,1,6) 113.1393 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2909 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.3912 estimate D2E/DX2 ! ! A6 A(3,2,7) 114.3178 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.2911 estimate D2E/DX2 ! ! A8 A(2,3,8) 114.3179 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.391 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.8136 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.0447 estimate D2E/DX2 ! ! A12 A(9,4,10) 113.1416 estimate D2E/DX2 ! ! A13 A(4,9,16) 101.5664 estimate D2E/DX2 ! ! A14 A(12,11,13) 123.4898 estimate D2E/DX2 ! ! A15 A(12,11,14) 123.4898 estimate D2E/DX2 ! ! A16 A(13,11,14) 113.0204 estimate D2E/DX2 ! ! A17 A(11,12,15) 123.4898 estimate D2E/DX2 ! ! A18 A(11,12,16) 123.4898 estimate D2E/DX2 ! ! A19 A(15,12,16) 113.0204 estimate D2E/DX2 ! ! A20 A(9,16,12) 98.202 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0084 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9904 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9908 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0104 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.2067 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.7998 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 179.7944 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.1991 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 0.0088 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -179.9993 estimate D2E/DX2 ! ! D11 D(8,3,4,9) -179.998 estimate D2E/DX2 ! ! D12 D(8,3,4,10) -0.0062 estimate D2E/DX2 ! ! D13 D(3,4,9,16) -84.8326 estimate D2E/DX2 ! ! D14 D(10,4,9,16) 95.1749 estimate D2E/DX2 ! ! D15 D(4,9,16,12) 52.5488 estimate D2E/DX2 ! ! D16 D(13,11,12,15) 0.0 estimate D2E/DX2 ! ! D17 D(13,11,12,16) 180.0 estimate D2E/DX2 ! ! D18 D(14,11,12,15) 180.0 estimate D2E/DX2 ! ! D19 D(14,11,12,16) 0.0 estimate D2E/DX2 ! ! D20 D(11,12,16,9) 97.9244 estimate D2E/DX2 ! ! D21 D(15,12,16,9) -82.0756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.915561 4.173095 0.644143 2 6 0 3.144106 5.263031 0.642934 3 6 0 1.675719 5.263037 0.644317 4 6 0 0.904240 4.173093 0.643047 5 1 0 3.530130 3.163432 0.646430 6 1 0 4.995092 4.215420 0.642905 7 1 0 3.594839 6.260457 0.640758 8 1 0 1.224988 6.260478 0.646456 9 1 0 1.289689 3.163435 0.640973 10 1 0 -0.175287 4.215444 0.644131 11 6 0 3.461476 3.779716 -1.191845 12 6 0 2.135229 3.792515 -1.140159 13 1 0 4.059409 4.658018 -1.394833 14 1 0 4.056356 2.889904 -1.035343 15 1 0 1.540349 4.682328 -1.296661 16 1 0 1.537296 2.914214 -0.937171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335329 0.000000 3 C 2.490957 1.468388 0.000000 4 C 3.011321 2.490977 1.335350 0.000000 5 H 1.080732 2.134793 2.801283 2.813312 0.000000 6 H 1.080361 2.126885 3.480767 4.091071 1.803553 7 H 2.111860 1.094543 2.162841 3.405351 3.097706 8 H 3.405342 2.162852 1.094555 2.111887 3.860748 9 H 2.813295 2.801280 2.134797 1.080733 2.240448 10 H 4.091067 3.480777 2.126893 1.080358 3.851863 11 C 1.931785 2.380623 2.959842 3.171914 1.940045 12 C 2.549149 2.521839 2.357529 2.200000 2.352317 13 H 2.100778 2.314372 3.194709 3.787242 2.584701 14 H 2.118273 3.046400 3.757720 3.794655 1.783282 15 H 3.109288 2.582883 2.030504 2.103907 3.168892 16 H 3.121135 3.255076 2.835003 2.117222 2.557595 6 7 8 9 10 6 H 0.000000 7 H 2.478485 0.000000 8 H 4.289051 2.369858 0.000000 9 H 3.851842 3.860733 3.097724 0.000000 10 H 5.170379 4.289049 2.478495 1.803576 0.000000 11 C 2.430663 3.087118 3.812534 2.907867 4.097160 12 C 3.396614 3.375332 3.179839 2.069568 2.949754 13 H 2.285557 2.631971 3.843005 3.748285 4.720795 14 H 2.335538 3.792486 4.712311 3.246430 4.741782 15 H 3.989382 3.234968 2.523038 2.474731 2.632122 16 H 4.018225 4.233284 3.715225 1.616775 2.669580 11 12 13 14 15 11 C 0.000000 12 C 1.327316 0.000000 13 H 1.081731 2.125188 0.000000 14 H 1.081731 2.125188 1.804292 0.000000 15 H 2.125188 1.081731 2.521090 3.100220 0.000000 16 H 2.125188 1.081731 3.100220 2.521090 1.804292 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 -1.119560 -0.821184 0.621978 2 6 0 -0.174201 -1.209231 -0.237568 3 6 0 1.188559 -0.666167 -0.301831 4 6 0 1.673931 0.295247 0.487635 5 1 0 -0.974319 -0.054957 1.370165 6 1 0 -2.112571 -1.246485 0.637057 7 1 0 -0.382576 -1.992154 -0.973527 8 1 0 1.817871 -1.118101 -1.074989 9 1 0 1.102628 0.778886 1.267181 10 1 0 2.684759 0.668236 0.408400 11 6 0 -1.346293 0.861962 -0.298568 12 6 0 -0.097227 1.309611 -0.333378 13 1 0 -1.778173 0.237304 -1.068909 14 1 0 -2.037811 1.084008 0.503080 15 1 0 0.594290 1.087565 -1.135027 16 1 0 0.334652 1.934269 0.436962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2573497 3.7752008 2.6752652 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 147.5597021859 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) = 0.187477736172 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0089 ********************************************************************** 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 -- -1.11634 -0.98143 -0.93106 -0.80928 -0.75593 Alpha occ. eigenvalues -- -0.66598 -0.62404 -0.60030 -0.55076 -0.52589 Alpha occ. eigenvalues -- -0.50201 -0.46853 -0.45182 -0.43145 -0.41637 Alpha occ. eigenvalues -- -0.34779 -0.31131 Alpha virt. eigenvalues -- 0.00971 0.05312 0.09076 0.16738 0.19179 Alpha virt. eigenvalues -- 0.20566 0.21240 0.21473 0.21859 0.22100 Alpha virt. eigenvalues -- 0.22544 0.23180 0.23640 0.23999 0.24677 Alpha virt. eigenvalues -- 0.24879 0.25201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.180260 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.101142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320703 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835730 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859761 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861847 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853596 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.297215 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.332438 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.846571 0.000000 0.000000 0.000000 14 H 0.000000 0.858479 0.000000 0.000000 15 H 0.000000 0.000000 0.836824 0.000000 16 H 0.000000 0.000000 0.000000 0.855043 Mulliken charges: 1 1 C -0.258527 2 C -0.180260 3 C -0.101142 4 C -0.320703 5 H 0.164270 6 H 0.140239 7 H 0.138153 8 H 0.133906 9 H 0.164227 10 H 0.146404 11 C -0.297215 12 C -0.332438 13 H 0.153429 14 H 0.141521 15 H 0.163176 16 H 0.144957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045981 2 C -0.042106 3 C 0.032764 4 C -0.010071 11 C -0.002264 12 C -0.024304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1045 Y= -0.0846 Z= 0.3094 Tot= 0.3373 N-N= 1.475597021859D+02 E-N=-2.526131200745D+02 KE=-2.115072339854D+01 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 0.020339857 -0.004602315 0.036703367 2 6 -0.020614468 0.043647278 0.040266213 3 6 0.017631310 0.028178936 0.031110619 4 6 -0.019287025 -0.002607297 0.030992432 5 1 0.001964458 -0.011069189 0.032342762 6 1 0.004042488 0.001677274 0.006031418 7 1 -0.000486567 -0.000415725 0.000585632 8 1 0.000070510 0.000184966 -0.000125617 9 1 -0.003933099 -0.006828754 0.017305807 10 1 -0.000767231 0.000305577 -0.001452236 11 6 0.021844785 -0.008424366 -0.043367246 12 6 -0.027805622 -0.021867163 -0.065368031 13 1 0.003065963 0.001486760 -0.024084277 14 1 0.001859455 -0.010032809 -0.016452582 15 1 0.000814045 -0.000604885 -0.029688736 16 1 0.001261139 -0.009028290 -0.014799525 ------------------------------------------------------------------- Cartesian Forces: Max 0.065368031 RMS 0.020838133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111802493 RMS 0.027457487 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.01036 0.01174 0.01892 0.02112 Eigenvalues --- 0.02184 0.02222 0.02563 0.02944 0.02944 Eigenvalues --- 0.03050 0.03050 0.06320 0.12807 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21295 Eigenvalues --- 0.22000 0.34291 0.34293 0.35023 0.35786 Eigenvalues --- 0.35786 0.35786 0.35828 0.35900 0.35906 Eigenvalues --- 0.35951 0.35951 0.58105 0.58264 0.60085 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15646531D-01 EMin= 3.46075813D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.23241763 RMS(Int)= 0.05164433 Iteration 2 RMS(Cart)= 0.20807730 RMS(Int)= 0.02224751 Iteration 3 RMS(Cart)= 0.03062532 RMS(Int)= 0.00812249 Iteration 4 RMS(Cart)= 0.00085714 RMS(Int)= 0.00811852 Iteration 5 RMS(Cart)= 0.00005998 RMS(Int)= 0.00811852 Iteration 6 RMS(Cart)= 0.00000536 RMS(Int)= 0.00811852 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00811852 Iteration 1 RMS(Cart)= 0.00194383 RMS(Int)= 0.00020288 Iteration 2 RMS(Cart)= 0.00006759 RMS(Int)= 0.00020595 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00020626 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00020628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52341 0.03002 0.00000 0.04312 0.04318 2.56659 R2 2.04229 0.00971 0.00000 0.02045 0.02045 2.06274 R3 2.04159 0.00410 0.00000 0.00862 0.00863 2.05021 R4 3.65054 0.11180 0.00000 0.00000 0.00000 3.65054 R5 2.77485 -0.02104 0.00000 -0.04589 -0.04951 2.72534 R6 2.06839 -0.00058 0.00000 -0.00127 -0.00127 2.06712 R7 2.52345 0.02655 0.00000 0.03662 0.03315 2.55659 R8 2.06841 0.00014 0.00000 0.00030 0.00030 2.06871 R9 2.04229 0.00521 0.00000 0.00761 0.00724 2.04953 R10 2.04158 0.00078 0.00000 0.00164 0.00164 2.04322 R11 4.15740 0.09281 0.00000 0.00000 0.00000 4.15740 R12 3.05526 0.00970 0.00000 0.02219 0.01177 3.06703 R13 2.50826 0.05208 0.00000 0.07351 0.07762 2.58588 R14 2.04417 0.00742 0.00000 0.01567 0.01567 2.05985 R15 2.04417 0.00690 0.00000 0.01456 0.01456 2.05874 R16 2.04417 0.00335 0.00000 0.00707 0.00708 2.05125 R17 2.04417 -0.01528 0.00000 -0.03379 -0.03658 2.00759 A1 2.16098 0.00888 0.00000 0.03223 0.02602 2.18700 A2 2.14755 -0.00598 0.00000 -0.02169 -0.02792 2.11963 A3 1.97465 -0.00290 0.00000 -0.01054 -0.01688 1.95777 A4 2.18674 -0.02544 0.00000 -0.08076 -0.08949 2.09725 A5 2.10122 0.01300 0.00000 0.04140 0.04318 2.14440 A6 1.99522 0.01244 0.00000 0.03936 0.04173 2.03696 A7 2.18674 -0.01348 0.00000 -0.04881 -0.05970 2.12704 A8 1.99522 0.00660 0.00000 0.02387 0.02798 2.02320 A9 2.10122 0.00689 0.00000 0.02493 0.03001 2.13123 A10 2.16096 0.02478 0.00000 0.08081 0.07258 2.23353 A11 2.14754 -0.01267 0.00000 -0.04143 -0.04238 2.10515 A12 1.97469 -0.01211 0.00000 -0.03940 -0.04423 1.93046 A13 1.77267 0.05686 0.00000 0.18404 0.17657 1.94924 A14 2.15530 0.00081 0.00000 0.00294 -0.00426 2.15104 A15 2.15530 -0.00189 0.00000 -0.00685 -0.01406 2.14125 A16 1.97258 0.00108 0.00000 0.00390 -0.00348 1.96910 A17 2.15530 -0.00332 0.00000 -0.01217 -0.00836 2.14695 A18 2.15530 -0.00272 0.00000 -0.00967 -0.01972 2.13559 A19 1.97258 0.00605 0.00000 0.02184 0.02518 1.99776 A20 1.71395 0.01385 0.00000 -0.01017 -0.04154 1.67241 D1 -0.00015 -0.03355 0.00000 -0.23957 -0.24151 -0.24166 D2 3.14143 -0.02130 0.00000 -0.13846 -0.13546 3.00597 D3 3.14143 -0.00096 0.00000 -0.01494 -0.01794 3.12349 D4 -0.00018 0.01129 0.00000 0.08617 0.08811 0.08793 D5 -0.00361 0.00404 0.00000 0.04041 0.04435 0.04074 D6 3.13810 0.00969 0.00000 0.09677 0.10590 -3.03919 D7 3.13800 -0.00756 0.00000 -0.05530 -0.05535 3.08265 D8 -0.00347 -0.00191 0.00000 0.00107 0.00620 0.00272 D9 0.00015 0.02327 0.00000 0.19847 0.21024 0.21040 D10 -3.14158 -0.00418 0.00000 0.00045 0.01351 -3.12807 D11 -3.14156 0.01729 0.00000 0.13893 0.14488 -2.99668 D12 -0.00011 -0.01015 0.00000 -0.05910 -0.05186 -0.05197 D13 -1.48061 -0.04346 0.00000 -0.28172 -0.26027 -1.74087 D14 1.66111 -0.01845 0.00000 -0.10120 -0.07957 1.58155 D15 0.91715 -0.04653 0.00000 -0.40453 -0.38520 0.53195 D16 0.00000 -0.01239 0.00000 -0.08959 -0.09130 -0.09130 D17 3.14159 -0.02710 0.00000 -0.18062 -0.17757 2.96402 D18 3.14159 0.02272 0.00000 0.15068 0.14764 -2.99395 D19 0.00000 0.00802 0.00000 0.05966 0.06137 0.06137 D20 1.70910 -0.03013 0.00000 -0.29542 -0.30386 1.40524 D21 -1.43249 -0.04345 0.00000 -0.37790 -0.38332 -1.81581 Item Value Threshold Converged? Maximum Force 0.054539 0.000450 NO RMS Force 0.019580 0.000300 NO Maximum Displacement 1.271689 0.001800 NO RMS Displacement 0.406673 0.001200 NO Predicted change in Energy=-1.007484D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.902533 4.089905 0.670818 2 6 0 3.276404 5.280541 0.857910 3 6 0 1.839602 5.365853 0.767166 4 6 0 1.071949 4.274601 0.543131 5 1 0 3.412853 3.114406 0.660350 6 1 0 4.983116 4.005119 0.717890 7 1 0 3.817861 6.222584 0.984150 8 1 0 1.415075 6.372918 0.830422 9 1 0 1.366481 3.231615 0.584510 10 1 0 -0.002857 4.363760 0.466402 11 6 0 3.251080 4.018684 -1.146413 12 6 0 1.979760 3.544297 -1.323024 13 1 0 3.655761 4.864735 -1.701918 14 1 0 4.016580 3.462992 -0.605962 15 1 0 1.253213 4.026286 -1.969610 16 1 0 1.649777 2.629326 -0.895735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358181 0.000000 3 C 2.427552 1.442189 0.000000 4 C 2.839475 2.443485 1.352891 0.000000 5 H 1.091555 2.179400 2.748734 2.615267 0.000000 6 H 1.084925 2.135222 3.425741 3.924332 1.806213 7 H 2.157236 1.093873 2.166697 3.395463 3.151134 8 H 3.380099 2.158376 1.094716 2.145508 3.825956 9 H 2.678744 2.814365 2.193668 1.084565 2.051129 10 H 3.920313 3.427435 2.118798 1.081224 3.642194 11 C 1.931785 2.368594 2.732933 2.769235 2.026890 12 C 2.823146 3.074460 2.776078 2.200000 2.484419 13 H 2.508214 2.620978 3.105790 3.473412 2.950079 14 H 1.426953 2.448319 3.200875 3.263431 1.445526 15 H 3.740963 3.696123 3.102940 2.531479 3.523104 16 H 3.108422 3.570731 3.207780 2.260785 2.401071 6 7 8 9 10 6 H 0.000000 7 H 2.519100 0.000000 8 H 4.283695 2.412387 0.000000 9 H 3.700831 3.887785 3.151288 0.000000 10 H 5.005176 4.280324 2.485912 1.780670 0.000000 11 C 2.544751 3.117325 3.580671 2.677179 3.648062 12 C 3.660305 3.984331 3.599624 2.027946 2.793624 13 H 2.890723 3.014132 3.702436 3.624312 4.282297 14 H 1.726464 3.191128 4.159170 2.914410 4.256433 15 H 4.597312 4.486184 3.656920 2.677286 2.761477 16 H 3.950663 4.598484 4.129065 1.623001 2.755880 11 12 13 14 15 11 C 0.000000 12 C 1.368389 0.000000 13 H 1.090026 2.167048 0.000000 14 H 1.089437 2.160886 1.815543 0.000000 15 H 2.160829 1.085475 2.558690 3.132576 0.000000 16 H 2.134789 1.062373 3.109816 2.526009 1.806091 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 -1.277892 0.576591 0.594160 2 6 0 -1.304850 -0.509877 -0.220405 3 6 0 -0.156380 -1.377652 -0.309253 4 6 0 0.953249 -1.172682 0.437088 5 1 0 -0.535593 0.763350 1.372367 6 1 0 -2.123671 1.252449 0.664415 7 1 0 -2.133635 -0.719788 -0.902761 8 1 0 -0.214801 -2.173540 -1.058621 9 1 0 1.075075 -0.503405 1.281781 10 1 0 1.807665 -1.828857 0.345151 11 6 0 0.166722 1.332882 -0.441654 12 6 0 1.428520 0.895484 -0.143264 13 1 0 -0.180146 1.506883 -1.460262 14 1 0 -0.506806 1.743146 0.309955 15 1 0 2.150645 0.610920 -0.902089 16 1 0 1.805049 0.880380 0.850030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473516 4.1847292 2.6161988 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 146.4726289270 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.860400 -0.010791 0.029708 0.508639 Ang= -61.28 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) = 0.195290180275 A.U. after 17 cycles NFock= 16 Conv=0.19D-08 -V/T= 1.0092 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 0.011462893 0.023314630 0.078473065 2 6 -0.015608277 0.020643746 0.016280842 3 6 0.004255429 0.004654861 0.011220255 4 6 -0.019954066 0.010693805 0.015994060 5 1 -0.003897589 -0.009576189 0.036599876 6 1 0.005090965 0.001606084 0.003296898 7 1 0.000323847 -0.004772907 -0.000352151 8 1 -0.001040871 -0.003416328 -0.000839748 9 1 -0.000585940 0.001753493 0.016123426 10 1 -0.001016525 0.000639816 -0.003103806 11 6 -0.022453294 -0.006662014 -0.084540211 12 6 0.022292772 0.017050197 -0.019341513 13 1 -0.005850798 0.000045541 0.004028529 14 1 0.024723600 -0.041169574 -0.069857227 15 1 0.003302669 -0.000008697 0.001393222 16 1 -0.001044815 -0.014796466 -0.005375515 ------------------------------------------------------------------- Cartesian Forces: Max 0.084540211 RMS 0.023653044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168143077 RMS 0.048158280 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 7.81D-03 DEPred=-1.01D-01 R=-7.75D-02 Trust test=-7.75D-02 RLast= 8.79D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54672. Iteration 1 RMS(Cart)= 0.19592117 RMS(Int)= 0.01850955 Iteration 2 RMS(Cart)= 0.03681837 RMS(Int)= 0.00208292 Iteration 3 RMS(Cart)= 0.00084546 RMS(Int)= 0.00197233 Iteration 4 RMS(Cart)= 0.00000763 RMS(Int)= 0.00197232 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00197232 Iteration 1 RMS(Cart)= 0.00045387 RMS(Int)= 0.00004836 Iteration 2 RMS(Cart)= 0.00001192 RMS(Int)= 0.00004897 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56659 -0.02312 -0.02361 0.00000 -0.02366 2.54293 R2 2.06274 0.00996 -0.01118 0.00000 -0.01118 2.05156 R3 2.05021 0.00509 -0.00472 0.00000 -0.00472 2.04550 R4 3.65054 0.12530 0.00000 0.00000 0.00000 3.65054 R5 2.72534 -0.04525 0.02707 0.00000 0.02776 2.75310 R6 2.06712 -0.00399 0.00069 0.00000 0.00069 2.06781 R7 2.55659 0.00325 -0.01812 0.00000 -0.01734 2.53925 R8 2.06871 -0.00279 -0.00017 0.00000 -0.00017 2.06855 R9 2.04953 0.03108 -0.00396 0.00000 -0.00378 2.04575 R10 2.04322 0.00128 -0.00089 0.00000 -0.00089 2.04232 R11 4.15740 0.05535 0.00000 0.00000 0.00000 4.15740 R12 3.06703 0.02351 -0.00643 0.00000 -0.00401 3.06301 R13 2.58588 0.01677 -0.04244 0.00000 -0.04322 2.54267 R14 2.05985 -0.00419 -0.00857 0.00000 -0.00857 2.05128 R15 2.05874 0.00372 -0.00796 0.00000 -0.00796 2.05078 R16 2.05125 -0.00304 -0.00387 0.00000 -0.00387 2.04738 R17 2.00759 0.00760 0.02000 0.00000 0.02020 2.02779 A1 2.18700 -0.00728 -0.01423 0.00000 -0.01268 2.17432 A2 2.11963 -0.00188 0.01526 0.00000 0.01681 2.13644 A3 1.95777 0.00340 0.00923 0.00000 0.01078 1.96855 A4 2.09725 -0.03500 0.04892 0.00000 0.05078 2.14803 A5 2.14440 0.01667 -0.02361 0.00000 -0.02390 2.12050 A6 2.03696 0.01840 -0.02282 0.00000 -0.02317 2.01378 A7 2.12704 0.01403 0.03264 0.00000 0.03511 2.16215 A8 2.02320 -0.00361 -0.01530 0.00000 -0.01624 2.00696 A9 2.13123 -0.01063 -0.01641 0.00000 -0.01746 2.11377 A10 2.23353 0.09916 -0.03968 0.00000 -0.03715 2.19638 A11 2.10515 -0.05183 0.02317 0.00000 0.02335 2.12851 A12 1.93046 -0.04581 0.02418 0.00000 0.02485 1.95532 A13 1.94924 -0.04790 -0.09654 0.00000 -0.09564 1.85360 A14 2.15104 -0.00664 0.00233 0.00000 0.00414 2.15518 A15 2.14125 -0.00592 0.00769 0.00000 0.00949 2.15074 A16 1.96910 -0.00023 0.00190 0.00000 0.00371 1.97281 A17 2.14695 0.01095 0.00457 0.00000 0.00422 2.15117 A18 2.13559 -0.03966 0.01078 0.00000 0.01209 2.14768 A19 1.99776 0.02596 -0.01377 0.00000 -0.01405 1.98371 A20 1.67241 0.01436 0.02271 0.00000 0.03051 1.70291 D1 -0.24166 -0.02992 0.13204 0.00000 0.13260 -0.10906 D2 3.00597 -0.03183 0.07406 0.00000 0.07338 3.07935 D3 3.12349 0.00355 0.00981 0.00000 0.01049 3.13398 D4 0.08793 0.00164 -0.04817 0.00000 -0.04874 0.03920 D5 0.04074 -0.02065 -0.02425 0.00000 -0.02520 0.01554 D6 -3.03919 -0.01656 -0.05790 0.00000 -0.06024 -3.09943 D7 3.08265 -0.01870 0.03026 0.00000 0.03030 3.11295 D8 0.00272 -0.01462 -0.00339 0.00000 -0.00473 -0.00201 D9 0.21040 -0.01294 -0.11494 0.00000 -0.11809 0.09231 D10 -3.12807 -0.00869 -0.00739 0.00000 -0.01082 -3.13889 D11 -2.99668 -0.01695 -0.07921 0.00000 -0.08079 -3.07748 D12 -0.05197 -0.01270 0.02835 0.00000 0.02648 -0.02549 D13 -1.74087 -0.03526 0.14229 0.00000 0.13657 -1.60430 D14 1.58155 -0.03670 0.04350 0.00000 0.03774 1.61929 D15 0.53195 0.16814 0.21060 0.00000 0.20777 0.73972 D16 -0.09130 0.02399 0.04992 0.00000 0.05061 -0.04069 D17 2.96402 -0.01564 0.09708 0.00000 0.09624 3.06026 D18 -2.99395 0.09313 -0.08072 0.00000 -0.07988 -3.07383 D19 0.06137 0.05350 -0.03355 0.00000 -0.03424 0.02712 D20 1.40524 0.16254 0.16613 0.00000 0.16890 1.57415 D21 -1.81581 0.12568 0.20957 0.00000 0.21126 -1.60455 Item Value Threshold Converged? Maximum Force 0.171770 0.000450 NO RMS Force 0.045346 0.000300 NO Maximum Displacement 0.731020 0.001800 NO RMS Displacement 0.220482 0.001200 NO Predicted change in Energy=-2.242529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.913179 4.134623 0.667586 2 6 0 3.203746 5.275493 0.744524 3 6 0 1.747899 5.310766 0.702614 4 6 0 0.974672 4.216494 0.601323 5 1 0 3.480489 3.138940 0.665648 6 1 0 4.995234 4.121506 0.692883 7 1 0 3.695153 6.251583 0.800433 8 1 0 1.308511 6.312850 0.733869 9 1 0 1.321576 3.191189 0.620232 10 1 0 -0.103821 4.279069 0.570377 11 6 0 3.385683 3.878001 -1.172981 12 6 0 2.056019 3.682827 -1.238755 13 1 0 3.880419 4.765015 -1.556037 14 1 0 4.080826 3.122972 -0.820252 15 1 0 1.367868 4.413125 -1.647326 16 1 0 1.581736 2.773169 -0.924053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345659 0.000000 3 C 2.464342 1.456878 0.000000 4 C 2.940394 2.471995 1.343716 0.000000 5 H 1.085638 2.155845 2.778500 2.728438 0.000000 6 H 1.082430 2.131614 3.458269 4.022726 1.805722 7 H 2.132300 1.094239 2.164834 3.403270 3.122947 8 H 3.396081 2.160589 1.094628 2.126906 3.846537 9 H 2.758390 2.811109 2.163596 1.082566 2.160022 10 H 4.020772 3.458785 2.123853 1.080750 3.762479 11 C 1.931785 2.379687 2.872806 3.012591 1.983874 12 C 2.699500 2.790566 2.552262 2.200000 2.439606 13 H 2.311485 2.451746 3.153885 3.660388 2.782076 14 H 1.806987 2.801988 3.542332 3.586761 1.602672 15 H 3.451809 3.136092 2.544092 2.291221 3.381798 16 H 3.134086 3.417118 3.018784 2.185975 2.503238 6 7 8 9 10 6 H 0.000000 7 H 2.497801 0.000000 8 H 4.289009 2.388356 0.000000 9 H 3.790321 3.877158 3.123756 0.000000 10 H 5.102960 4.286717 2.481467 1.793802 0.000000 11 C 2.476166 3.102262 3.725482 2.819195 3.921325 12 C 3.544383 3.666546 3.371504 2.058385 2.879822 13 H 2.591247 2.792340 3.775471 3.709549 4.542241 14 H 2.030465 3.544513 4.502927 3.113376 4.558693 15 H 4.326593 3.845479 3.046731 2.576255 2.664967 16 H 4.010544 4.420379 3.918253 1.620877 2.709642 11 12 13 14 15 11 C 0.000000 12 C 1.345520 0.000000 13 H 1.085491 2.144816 0.000000 14 H 1.085224 2.142061 1.810483 0.000000 15 H 2.140779 1.083428 2.538714 3.115876 0.000000 16 H 2.129986 1.073061 3.106573 2.525586 1.805081 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 -1.176590 -0.765416 0.604512 2 6 0 -0.268304 -1.274492 -0.247930 3 6 0 1.109452 -0.805671 -0.314929 4 6 0 1.610936 0.160942 0.472308 5 1 0 -0.954600 -0.038146 1.379373 6 1 0 -2.199604 -1.117281 0.640410 7 1 0 -0.536109 -2.048691 -0.973365 8 1 0 1.723704 -1.283757 -1.084565 9 1 0 1.092718 0.644701 1.290463 10 1 0 2.638491 0.486592 0.394187 11 6 0 -1.188669 0.917947 -0.343083 12 6 0 0.019765 1.501162 -0.243224 13 1 0 -1.587176 0.521044 -1.271495 14 1 0 -1.902114 0.884365 0.473973 15 1 0 0.707816 1.588605 -1.075544 16 1 0 0.377342 1.955731 0.660637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7028722 4.0224582 2.6372566 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 146.6620290378 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999182 -0.018312 0.008387 0.035061 Ang= -4.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878204 -0.000983 -0.014176 -0.478074 Ang= -57.15 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) = 0.162472088758 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0077 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 0.013953181 0.005207227 0.038714391 2 6 -0.020596951 0.027548943 0.024679630 3 6 0.014364913 0.014714978 0.016986503 4 6 -0.012779964 0.004942352 0.017585057 5 1 -0.000450401 -0.007878820 0.031774341 6 1 0.003196510 0.001577579 0.003978236 7 1 0.000092730 -0.002247032 -0.000292989 8 1 -0.000387342 -0.001696148 -0.000788118 9 1 -0.002011192 -0.002641843 0.016390372 10 1 -0.000969616 0.000482645 -0.002780171 11 6 0.005974062 0.000582935 -0.046803249 12 6 -0.008141936 -0.005509463 -0.037322262 13 1 -0.002008615 -0.000699649 -0.009873231 14 1 0.006914759 -0.020727345 -0.032421391 15 1 0.002364726 -0.002033723 -0.009185297 16 1 0.000485137 -0.011622635 -0.010641821 ------------------------------------------------------------------- Cartesian Forces: Max 0.046803249 RMS 0.015684714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095635238 RMS 0.022414363 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.00645 0.01151 0.02000 0.02119 Eigenvalues --- 0.02188 0.02371 0.02607 0.02950 0.02961 Eigenvalues --- 0.03030 0.05758 0.08681 0.13542 0.15490 Eigenvalues --- 0.15982 0.15992 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19792 0.21768 Eigenvalues --- 0.32717 0.33779 0.34293 0.34313 0.35748 Eigenvalues --- 0.35786 0.35788 0.35831 0.35896 0.35949 Eigenvalues --- 0.35951 0.47493 0.57320 0.58123 0.63653 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.50165181D-02 EMin= 4.87496868D-03 Quartic linear search produced a step of 0.01455. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.12359061 RMS(Int)= 0.00536766 Iteration 2 RMS(Cart)= 0.00689026 RMS(Int)= 0.00116468 Iteration 3 RMS(Cart)= 0.00003324 RMS(Int)= 0.00116461 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00116461 Iteration 1 RMS(Cart)= 0.00041462 RMS(Int)= 0.00006440 Iteration 2 RMS(Cart)= 0.00005039 RMS(Int)= 0.00006771 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00006862 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00006875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54293 0.00769 0.00028 0.02307 0.02366 2.56659 R2 2.05156 0.00735 0.00013 0.01270 0.01284 2.06440 R3 2.04550 0.00327 0.00006 0.00544 0.00550 2.05099 R4 3.65054 0.09564 0.00000 0.00000 0.00000 3.65054 R5 2.75310 -0.02995 -0.00032 -0.03671 -0.03735 2.71575 R6 2.06781 -0.00198 -0.00001 -0.00155 -0.00156 2.06625 R7 2.53925 0.01260 0.00023 0.01973 0.01934 2.55859 R8 2.06855 -0.00142 0.00000 -0.00058 -0.00057 2.06797 R9 2.04575 0.01703 0.00005 0.00792 0.00820 2.05395 R10 2.04232 0.00108 0.00001 0.00125 0.00126 2.04358 R11 4.15740 0.05413 0.00000 0.00000 0.00000 4.15740 R12 3.06301 0.01386 0.00011 -0.00424 -0.00436 3.05866 R13 2.54267 0.03548 0.00050 0.04840 0.04926 2.59193 R14 2.05128 0.00200 0.00010 0.00797 0.00807 2.05935 R15 2.05078 0.00831 0.00010 0.01052 0.01062 2.06140 R16 2.04738 0.00059 0.00005 0.00345 0.00349 2.05088 R17 2.02779 -0.00036 -0.00024 -0.01888 -0.01877 2.00902 A1 2.17432 0.00130 0.00019 0.01141 0.01029 2.18461 A2 2.13644 -0.00379 -0.00016 -0.01335 -0.01482 2.12161 A3 1.96855 0.00017 -0.00009 -0.00576 -0.00719 1.96136 A4 2.14803 -0.02258 -0.00056 -0.05233 -0.05400 2.09403 A5 2.12050 0.01051 0.00028 0.02528 0.02583 2.14633 A6 2.01378 0.01185 0.00027 0.02586 0.02647 2.04025 A7 2.16215 -0.00126 -0.00036 -0.02561 -0.02797 2.13418 A8 2.00696 0.00178 0.00017 0.01318 0.01413 2.02109 A9 2.11377 -0.00068 0.00018 0.01185 0.01293 2.12670 A10 2.19638 0.04420 0.00052 0.06611 0.06482 2.26121 A11 2.12851 -0.02296 -0.00028 -0.03471 -0.03423 2.09427 A12 1.95532 -0.02146 -0.00028 -0.03435 -0.03428 1.92104 A13 1.85360 -0.00212 0.00118 0.03507 0.03776 1.89136 A14 2.15518 -0.00526 0.00000 -0.00578 -0.00777 2.14740 A15 2.15074 -0.00190 -0.00007 -0.00662 -0.00868 2.14206 A16 1.97281 0.00379 0.00000 0.00228 0.00025 1.97306 A17 2.15117 0.00696 -0.00006 0.00300 0.00285 2.15401 A18 2.14768 -0.02013 -0.00011 -0.02502 -0.02560 2.12208 A19 1.98371 0.01270 0.00016 0.02063 0.02060 2.00431 A20 1.70291 0.00314 -0.00016 -0.04541 -0.04793 1.65499 D1 -0.10906 -0.02988 -0.00158 -0.10320 -0.10506 -0.21412 D2 3.07935 -0.02401 -0.00090 -0.07193 -0.07235 3.00700 D3 3.13398 0.00032 -0.00011 -0.00238 -0.00297 3.13101 D4 0.03920 0.00618 0.00057 0.02889 0.02974 0.06894 D5 0.01554 -0.00768 0.00028 -0.00788 -0.00699 0.00855 D6 -3.09943 -0.00098 0.00066 0.01655 0.01861 -3.08082 D7 3.11295 -0.01318 -0.00036 -0.03725 -0.03761 3.07535 D8 -0.00201 -0.00648 0.00002 -0.01282 -0.01201 -0.01402 D9 0.09231 0.00514 0.00134 0.05214 0.05526 0.14757 D10 -3.13889 0.00068 0.00004 0.00588 0.00790 -3.13099 D11 -3.07748 -0.00191 0.00093 0.02625 0.02810 -3.04938 D12 -0.02549 -0.00637 -0.00037 -0.02001 -0.01927 -0.04475 D13 -1.60430 -0.01761 -0.00180 -0.07667 -0.07515 -1.67945 D14 1.61929 -0.01307 -0.00061 -0.03371 -0.03091 1.58837 D15 0.73972 0.05128 -0.00258 0.04304 0.04225 0.78198 D16 -0.04069 -0.00032 -0.00059 -0.02038 -0.02133 -0.06202 D17 3.06026 -0.01516 -0.00118 -0.06459 -0.06506 2.99520 D18 -3.07383 0.04026 0.00099 0.10215 0.10242 -2.97141 D19 0.02712 0.02542 0.00039 0.05794 0.05869 0.08581 D20 1.57415 0.03927 -0.00196 0.04918 0.04538 1.61953 D21 -1.60455 0.02569 -0.00250 0.00856 0.00489 -1.59966 Item Value Threshold Converged? Maximum Force 0.050061 0.000450 NO RMS Force 0.017219 0.000300 NO Maximum Displacement 0.419169 0.001800 NO RMS Displacement 0.123667 0.001200 NO Predicted change in Energy=-2.805403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.853182 4.216332 0.630347 2 6 0 3.163363 5.373209 0.804829 3 6 0 1.726455 5.362797 0.782781 4 6 0 1.014298 4.225636 0.601459 5 1 0 3.418512 3.214449 0.656760 6 1 0 4.938330 4.196145 0.632615 7 1 0 3.649667 6.348521 0.893287 8 1 0 1.241675 6.339916 0.870940 9 1 0 1.353333 3.193289 0.575506 10 1 0 -0.066326 4.261917 0.581476 11 6 0 3.442631 3.752026 -1.199315 12 6 0 2.074756 3.660308 -1.241320 13 1 0 3.993280 4.605382 -1.594476 14 1 0 4.083916 2.901157 -0.965402 15 1 0 1.434042 4.450823 -1.618674 16 1 0 1.568074 2.765714 -0.970727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358182 0.000000 3 C 2.420864 1.437115 0.000000 4 C 2.839045 2.444741 1.353949 0.000000 5 H 1.092431 2.178823 2.737579 2.608793 0.000000 6 H 1.085338 2.136737 3.420492 3.924266 1.809463 7 H 2.157958 1.093413 2.163934 3.396612 3.151474 8 H 3.374531 2.152157 1.094325 2.143478 3.814845 9 H 2.701641 2.842682 2.211096 1.086903 2.066885 10 H 3.920077 3.422826 2.113414 1.081418 3.639636 11 C 1.931785 2.592839 3.077100 3.060047 1.932507 12 C 2.641041 2.881981 2.667727 2.200000 2.367948 13 H 2.262924 2.652354 3.370982 3.720305 2.707973 14 H 2.080706 3.176818 3.830592 3.692133 1.781101 15 H 3.311392 3.116843 2.585379 2.270657 3.262567 16 H 3.144749 3.535049 3.137628 2.215809 2.504835 6 7 8 9 10 6 H 0.000000 7 H 2.522167 0.000000 8 H 4.279931 2.408112 0.000000 9 H 3.723061 3.915306 3.162437 0.000000 10 H 5.005349 4.273142 2.472394 1.776917 0.000000 11 C 2.406309 3.341202 3.978359 2.797738 3.967869 12 C 3.463929 3.776689 3.512260 2.009829 2.875544 13 H 2.453676 3.057052 4.081448 3.697586 4.618781 14 H 2.227257 3.940509 4.824474 3.148940 4.633466 15 H 4.172912 3.849701 3.131111 2.530283 2.669729 16 H 3.996931 4.543576 4.034005 1.618571 2.705406 11 12 13 14 15 11 C 0.000000 12 C 1.371589 0.000000 13 H 1.089763 2.167630 0.000000 14 H 1.090843 2.165448 1.818882 0.000000 15 H 2.167627 1.085276 2.564015 3.138481 0.000000 16 H 2.130499 1.063130 3.107260 2.519491 1.810357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753791 -1.098260 0.562938 2 6 0 0.328256 -1.339436 -0.221705 3 6 0 1.403969 -0.387894 -0.273743 4 6 0 1.391069 0.758169 0.447057 5 1 0 -0.816858 -0.318524 1.325460 6 1 0 -1.584864 -1.794433 0.614114 7 1 0 0.399752 -2.203760 -0.887576 8 1 0 2.213464 -0.621884 -0.971964 9 1 0 0.701475 1.080115 1.223052 10 1 0 2.216228 1.453140 0.372283 11 6 0 -1.561001 0.435027 -0.291016 12 6 0 -0.580856 1.394490 -0.292273 13 1 0 -1.833823 -0.136749 -1.177709 14 1 0 -2.274305 0.321615 0.526465 15 1 0 0.034569 1.619063 -1.157516 16 1 0 -0.421511 2.028839 0.545853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7178974 3.8913121 2.5262355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7227141497 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980644 0.015710 -0.001536 -0.195163 Ang= 22.58 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) = 0.145379104515 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0069 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 0.016832021 0.002669744 0.018729711 2 6 -0.011356601 0.011428328 0.012430268 3 6 0.008842721 0.005014360 0.010163530 4 6 -0.014480475 0.007566008 0.014769202 5 1 0.001263198 -0.002112499 0.031273944 6 1 0.001692480 0.001745260 0.003749947 7 1 0.000804018 -0.004177523 -0.000492550 8 1 -0.001699105 -0.002866115 -0.000691248 9 1 0.000900849 0.001643895 0.019088185 10 1 -0.002042379 0.000204850 -0.004204662 11 6 -0.007516483 0.002031237 -0.028015591 12 6 0.011370894 0.003519349 -0.034607566 13 1 -0.003715730 -0.002447932 -0.007496921 14 1 -0.001576895 -0.007175763 -0.016788235 15 1 0.004126634 -0.002652010 -0.008139172 16 1 -0.003445148 -0.014391189 -0.009768841 ------------------------------------------------------------------- Cartesian Forces: Max 0.034607566 RMS 0.011339651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064672913 RMS 0.013111390 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.71D-02 DEPred=-2.81D-02 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.5227D-01 8.2365D-01 Trust test= 6.09D-01 RLast= 2.75D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00917 0.01768 0.01860 0.02136 Eigenvalues --- 0.02279 0.02477 0.02842 0.02968 0.03050 Eigenvalues --- 0.04090 0.05532 0.10048 0.15346 0.15618 Eigenvalues --- 0.15964 0.15973 0.15985 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.18110 0.21139 0.26658 Eigenvalues --- 0.32021 0.34280 0.34295 0.35109 0.35745 Eigenvalues --- 0.35783 0.35786 0.35887 0.35944 0.35951 Eigenvalues --- 0.40786 0.50398 0.57143 0.58202 0.96354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.60664865D-02 EMin= 5.14297454D-03 Quartic linear search produced a step of 0.31096. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.22271716 RMS(Int)= 0.04026231 Iteration 2 RMS(Cart)= 0.05180333 RMS(Int)= 0.00819471 Iteration 3 RMS(Cart)= 0.00461946 RMS(Int)= 0.00710164 Iteration 4 RMS(Cart)= 0.00007496 RMS(Int)= 0.00710144 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00710144 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00710144 Iteration 1 RMS(Cart)= 0.00152248 RMS(Int)= 0.00021116 Iteration 2 RMS(Cart)= 0.00016485 RMS(Int)= 0.00022079 Iteration 3 RMS(Cart)= 0.00002091 RMS(Int)= 0.00022321 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00022353 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56659 0.01531 0.00736 0.04730 0.05459 2.62118 R2 2.06440 0.00219 0.00399 0.01869 0.02269 2.08708 R3 2.05099 0.00167 0.00171 0.00952 0.01123 2.06222 R4 3.65054 0.06467 0.00000 0.00000 0.00000 3.65054 R5 2.71575 -0.00448 -0.01161 -0.05178 -0.06390 2.65185 R6 2.06625 -0.00341 -0.00049 -0.00910 -0.00959 2.05666 R7 2.55859 0.00002 0.00601 0.02153 0.02634 2.58493 R8 2.06797 -0.00186 -0.00018 -0.00472 -0.00489 2.06308 R9 2.05395 -0.00059 0.00255 0.00789 0.01169 2.06564 R10 2.04358 0.00213 0.00039 0.00577 0.00616 2.04974 R11 4.15740 0.02230 0.00000 0.00000 0.00000 4.15740 R12 3.05866 0.02403 -0.00136 0.17450 0.17127 3.22993 R13 2.59193 0.00174 0.01532 0.05850 0.07488 2.66681 R14 2.05935 -0.00108 0.00251 0.00636 0.00887 2.06823 R15 2.06140 0.00107 0.00330 0.01402 0.01732 2.07872 R16 2.05088 -0.00154 0.00109 0.00051 0.00160 2.05248 R17 2.00902 0.01880 -0.00584 0.01911 0.01293 2.02195 A1 2.18461 -0.00475 0.00320 -0.01754 -0.03234 2.15226 A2 2.12161 -0.00235 -0.00461 -0.03153 -0.05445 2.06716 A3 1.96136 0.00246 -0.00223 -0.00510 -0.02831 1.93305 A4 2.09403 -0.00170 -0.01679 -0.06505 -0.08325 2.01078 A5 2.14633 -0.00080 0.00803 0.02432 0.03205 2.17838 A6 2.04025 0.00246 0.00823 0.03837 0.04682 2.08706 A7 2.13418 -0.01082 -0.00870 -0.06921 -0.08404 2.05014 A8 2.02109 0.00863 0.00439 0.04586 0.04846 2.06954 A9 2.12670 0.00183 0.00402 0.01806 0.02241 2.14911 A10 2.26121 -0.01309 0.02016 0.00976 0.02733 2.28854 A11 2.09427 0.00690 -0.01064 -0.00025 -0.00980 2.08448 A12 1.92104 0.00688 -0.01066 -0.00289 -0.01335 1.90768 A13 1.89136 -0.00896 0.01174 -0.01029 0.00650 1.89787 A14 2.14740 -0.00462 -0.00242 -0.03334 -0.05109 2.09631 A15 2.14206 -0.00369 -0.00270 -0.03005 -0.04810 2.09396 A16 1.97306 0.00411 0.00008 0.00949 -0.00813 1.96493 A17 2.15401 -0.00692 0.00088 -0.02253 -0.02017 2.13384 A18 2.12208 0.00707 -0.00796 -0.00007 -0.01117 2.11090 A19 2.00431 -0.00029 0.00640 0.02036 0.02764 2.03194 A20 1.65499 0.01228 -0.01490 -0.02429 -0.04990 1.60509 D1 -0.21412 -0.02671 -0.03267 -0.33063 -0.36039 -0.57450 D2 3.00700 -0.02615 -0.02250 -0.29590 -0.31232 2.69468 D3 3.13101 0.00291 -0.00092 0.01981 0.01281 -3.13937 D4 0.06894 0.00346 0.00925 0.05453 0.06087 0.12981 D5 0.00855 -0.01534 -0.00217 -0.17951 -0.17855 -0.17000 D6 -3.08082 -0.00764 0.00579 -0.06744 -0.05509 -3.13591 D7 3.07535 -0.01599 -0.01169 -0.21244 -0.22417 2.85118 D8 -0.01402 -0.00829 -0.00374 -0.10037 -0.10071 -0.11473 D9 0.14757 -0.00375 0.01718 0.01858 0.04305 0.19062 D10 -3.13099 0.00392 0.00246 0.08595 0.09541 -3.03559 D11 -3.04938 -0.01174 0.00874 -0.09962 -0.08593 -3.13531 D12 -0.04475 -0.00407 -0.00599 -0.03225 -0.03358 -0.07833 D13 -1.67945 -0.00020 -0.02337 0.04717 0.03625 -1.64320 D14 1.58837 -0.00744 -0.00961 -0.01498 -0.01191 1.57646 D15 0.78198 -0.01690 0.01314 -0.16282 -0.13971 0.64227 D16 -0.06202 -0.00578 -0.00663 -0.07126 -0.07617 -0.13819 D17 2.99520 -0.00801 -0.02023 -0.10409 -0.11840 2.87680 D18 -2.97141 0.01700 0.03185 0.22632 0.25225 -2.71916 D19 0.08581 0.01478 0.01825 0.19349 0.21002 0.29583 D20 1.61953 -0.00166 0.01411 -0.01879 -0.01197 1.60755 D21 -1.59966 -0.00406 0.00152 -0.05085 -0.05390 -1.65355 Item Value Threshold Converged? Maximum Force 0.027062 0.000450 NO RMS Force 0.009604 0.000300 NO Maximum Displacement 1.131238 0.001800 NO RMS Displacement 0.244167 0.001200 NO Predicted change in Energy=-3.956726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.711717 4.041981 0.726424 2 6 0 3.174730 5.320839 0.737846 3 6 0 1.773928 5.380399 0.796665 4 6 0 1.085213 4.210255 0.630680 5 1 0 3.254190 3.187201 1.255385 6 1 0 4.796824 3.934315 0.683537 7 1 0 3.745700 6.235787 0.591745 8 1 0 1.292721 6.360341 0.802915 9 1 0 1.426640 3.172101 0.608157 10 1 0 0.002416 4.232954 0.571026 11 6 0 3.453898 3.972932 -1.186834 12 6 0 2.073764 3.688745 -1.264259 13 1 0 3.857846 4.868850 -1.668496 14 1 0 4.182963 3.150252 -1.145798 15 1 0 1.359472 4.392506 -1.681597 16 1 0 1.697164 2.718163 -1.017310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387071 0.000000 3 C 2.356124 1.403300 0.000000 4 C 2.633630 2.368746 1.367887 0.000000 5 H 1.104436 2.196946 2.685464 2.478176 0.000000 6 H 1.091279 2.134617 3.352888 3.722230 1.806906 7 H 2.198199 1.088339 2.159066 3.344023 3.158461 8 H 3.351445 2.150989 1.091735 2.166932 3.757779 9 H 2.447909 2.773033 2.243373 1.093089 1.938833 10 H 3.717463 3.357811 2.122686 1.084677 3.483673 11 C 1.931785 2.366259 2.955931 2.995053 2.573265 12 C 2.602016 2.807896 2.683096 2.200000 2.827289 13 H 2.537855 2.541933 3.268243 3.661618 3.426576 14 H 2.126609 3.045669 3.814468 3.724988 2.574814 15 H 3.384448 3.163963 2.699905 2.335606 3.697105 16 H 2.975151 3.469538 3.222405 2.305795 2.794543 6 7 8 9 10 6 H 0.000000 7 H 2.531810 0.000000 8 H 4.263636 2.465201 0.000000 9 H 3.456125 3.842458 3.196989 0.000000 10 H 4.805017 4.245462 2.498886 1.776288 0.000000 11 C 2.302874 2.892923 3.785434 2.823667 3.882063 12 C 3.356973 3.567569 3.467083 2.047348 2.820447 13 H 2.699462 2.643820 3.861642 3.738030 4.503794 14 H 2.082798 3.568022 4.738740 3.267132 4.647225 15 H 4.197522 3.776222 3.170114 2.595549 2.634648 16 H 3.738957 4.377126 4.091729 1.709206 2.773008 11 12 13 14 15 11 C 0.000000 12 C 1.411214 0.000000 13 H 1.094459 2.176925 0.000000 14 H 1.100010 2.180075 1.825512 0.000000 15 H 2.192590 1.086123 2.543412 3.130875 0.000000 16 H 2.165478 1.069972 3.117378 2.526343 1.832686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611495 -1.025547 0.724168 2 6 0 0.276579 -1.254675 -0.316404 3 6 0 1.370825 -0.377891 -0.372313 4 6 0 1.347490 0.713501 0.451964 5 1 0 -0.302189 -0.640190 1.711898 6 1 0 -1.480909 -1.678293 0.818662 7 1 0 0.117930 -1.967975 -1.122950 8 1 0 2.101667 -0.505282 -1.173267 9 1 0 0.689324 0.970575 1.285975 10 1 0 2.126277 1.463521 0.365447 11 6 0 -1.506109 0.300775 -0.358573 12 6 0 -0.632594 1.400104 -0.217245 13 1 0 -1.733919 -0.095158 -1.353149 14 1 0 -2.335184 0.162804 0.351090 15 1 0 -0.067866 1.803024 -1.052949 16 1 0 -0.583303 1.949370 0.699662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539229 3.9366773 2.7454920 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 146.1895818396 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.015154 -0.020447 -0.011932 Ang= -3.22 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) = 0.145521921755 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0069 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 0.034687469 0.011753933 -0.000267987 2 6 -0.000985648 0.010563544 0.023168461 3 6 -0.001545158 0.006163020 0.002604040 4 6 -0.023255000 0.000165856 -0.006846338 5 1 -0.000336681 0.006094495 -0.013314734 6 1 0.001792471 -0.001191131 0.005377043 7 1 0.002023300 -0.004414998 0.001640976 8 1 -0.002534318 -0.004006795 0.002162958 9 1 0.000210469 0.005787357 0.020105409 10 1 -0.000411183 0.000251322 -0.001881800 11 6 -0.025676430 -0.028391565 -0.005090514 12 6 0.017675911 0.010028944 -0.013325740 13 1 -0.002739206 -0.002442210 0.008299214 14 1 -0.004057808 0.001431533 -0.009048382 15 1 0.005069738 -0.004391234 -0.004251125 16 1 0.000082074 -0.007402073 -0.009331480 ------------------------------------------------------------------- Cartesian Forces: Max 0.034687469 RMS 0.011028578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103761892 RMS 0.028137004 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 5 4 DE= 1.43D-04 DEPred=-3.96D-02 R=-3.61D-03 Trust test=-3.61D-03 RLast= 7.59D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51425. Iteration 1 RMS(Cart)= 0.11612041 RMS(Int)= 0.00932377 Iteration 2 RMS(Cart)= 0.01294157 RMS(Int)= 0.00168500 Iteration 3 RMS(Cart)= 0.00013404 RMS(Int)= 0.00168296 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00168296 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168296 Iteration 1 RMS(Cart)= 0.00032648 RMS(Int)= 0.00004778 Iteration 2 RMS(Cart)= 0.00003701 RMS(Int)= 0.00005006 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00005066 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62118 -0.00143 -0.02807 0.00000 -0.02821 2.59297 R2 2.08708 -0.01095 -0.01167 0.00000 -0.01167 2.07542 R3 2.06222 0.00169 -0.00577 0.00000 -0.00577 2.05645 R4 3.65054 0.01251 0.00000 0.00000 0.00000 3.65054 R5 2.65185 0.03432 0.03286 0.00000 0.03306 2.68491 R6 2.05666 -0.00287 0.00493 0.00000 0.00493 2.06159 R7 2.58493 0.03789 -0.01354 0.00000 -0.01315 2.57178 R8 2.06308 -0.00247 0.00252 0.00000 0.00252 2.06560 R9 2.06564 0.01140 -0.00601 0.00000 -0.00621 2.05942 R10 2.04974 0.00052 -0.00317 0.00000 -0.00317 2.04657 R11 4.15740 0.02574 0.00000 0.00000 0.00000 4.15740 R12 3.22993 0.00173 -0.08808 0.00000 -0.08772 3.14221 R13 2.66681 -0.03560 -0.03851 0.00000 -0.03878 2.62803 R14 2.06823 -0.00666 -0.00456 0.00000 -0.00456 2.06366 R15 2.07872 -0.00410 -0.00891 0.00000 -0.00891 2.06981 R16 2.05248 -0.00455 -0.00082 0.00000 -0.00082 2.05165 R17 2.02195 -0.02509 -0.00665 0.00000 -0.00675 2.01521 A1 2.15226 0.00055 0.01663 0.00000 0.02131 2.17357 A2 2.06716 0.00182 0.02800 0.00000 0.03270 2.09987 A3 1.93305 -0.00046 0.01456 0.00000 0.01955 1.95260 A4 2.01078 0.06024 0.04281 0.00000 0.04343 2.05421 A5 2.17838 -0.03615 -0.01648 0.00000 -0.01658 2.16180 A6 2.08706 -0.02449 -0.02407 0.00000 -0.02425 2.06281 A7 2.05014 0.10376 0.04322 0.00000 0.04507 2.09521 A8 2.06954 -0.04940 -0.02492 0.00000 -0.02473 2.04481 A9 2.14911 -0.05177 -0.01152 0.00000 -0.01161 2.13750 A10 2.28854 0.07065 -0.01405 0.00000 -0.01307 2.27547 A11 2.08448 -0.03640 0.00504 0.00000 0.00455 2.08902 A12 1.90768 -0.03558 0.00687 0.00000 0.00664 1.91432 A13 1.89787 0.03144 -0.00334 0.00000 -0.00443 1.89344 A14 2.09631 0.00217 0.02627 0.00000 0.03019 2.12650 A15 2.09396 -0.00444 0.02474 0.00000 0.02866 2.12262 A16 1.96493 0.00077 0.00418 0.00000 0.00837 1.97330 A17 2.13384 0.02009 0.01037 0.00000 0.01016 2.14400 A18 2.11090 -0.04412 0.00575 0.00000 0.00620 2.11710 A19 2.03194 0.02380 -0.01421 0.00000 -0.01432 2.01763 A20 1.60509 -0.03161 0.02566 0.00000 0.02792 1.63301 D1 -0.57450 0.00615 0.18533 0.00000 0.18492 -0.38958 D2 2.69468 0.01098 0.16061 0.00000 0.15957 2.85425 D3 -3.13937 0.00242 -0.00659 0.00000 -0.00555 3.13826 D4 0.12981 0.00725 -0.03130 0.00000 -0.03090 0.09891 D5 -0.17000 0.02381 0.09182 0.00000 0.09124 -0.07876 D6 -3.13591 0.01339 0.02833 0.00000 0.02694 -3.10897 D7 2.85118 0.01789 0.11528 0.00000 0.11535 2.96653 D8 -0.11473 0.00747 0.05179 0.00000 0.05105 -0.06368 D9 0.19062 0.01617 -0.02214 0.00000 -0.02366 0.16696 D10 -3.03559 -0.00872 -0.04906 0.00000 -0.05059 -3.08617 D11 -3.13531 0.02840 0.04419 0.00000 0.04318 -3.09213 D12 -0.07833 0.00351 0.01727 0.00000 0.01626 -0.06208 D13 -1.64320 -0.03513 -0.01864 0.00000 -0.02146 -1.66466 D14 1.57646 -0.01155 0.00613 0.00000 0.00335 1.57981 D15 0.64227 0.04738 0.07184 0.00000 0.07002 0.71230 D16 -0.13819 0.00561 0.03917 0.00000 0.03899 -0.09920 D17 2.87680 0.00500 0.06089 0.00000 0.05981 2.93660 D18 -2.71916 0.00840 -0.12972 0.00000 -0.12864 -2.84779 D19 0.29583 0.00779 -0.10800 0.00000 -0.10782 0.18801 D20 1.60755 0.00118 0.00616 0.00000 0.00772 1.61528 D21 -1.65355 0.00071 0.02772 0.00000 0.02870 -1.62485 Item Value Threshold Converged? Maximum Force 0.103932 0.000450 NO RMS Force 0.028353 0.000300 NO Maximum Displacement 0.562151 0.001800 NO RMS Displacement 0.123406 0.001200 NO Predicted change in Energy=-9.752860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.789288 4.132440 0.681147 2 6 0 3.169287 5.352763 0.776992 3 6 0 1.748686 5.372577 0.789462 4 6 0 1.049536 4.217955 0.615779 5 1 0 3.326694 3.175574 0.957908 6 1 0 4.875478 4.067981 0.664798 7 1 0 3.697807 6.306795 0.751368 8 1 0 1.263721 6.351139 0.834413 9 1 0 1.390148 3.182994 0.593297 10 1 0 -0.032297 4.246903 0.574686 11 6 0 3.449516 3.862052 -1.201203 12 6 0 2.072514 3.674886 -1.254674 13 1 0 3.929308 4.738593 -1.641698 14 1 0 4.138040 3.022222 -1.058748 15 1 0 1.391778 4.421650 -1.651740 16 1 0 1.629685 2.741098 -0.991700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372143 0.000000 3 C 2.390341 1.420793 0.000000 4 C 2.741865 2.409797 1.360930 0.000000 5 H 1.098263 2.190355 2.710222 2.527658 0.000000 6 H 1.088224 2.138771 3.390330 3.829194 1.811363 7 H 2.177411 1.090948 2.161779 3.375645 3.159893 8 H 3.365205 2.152030 1.093067 2.155029 3.788841 9 H 2.581674 2.811934 2.227399 1.089800 1.970586 10 H 3.824781 3.393228 2.117823 1.083001 3.546467 11 C 1.931785 2.492790 3.022789 3.031169 2.268941 12 C 2.627560 2.854093 2.676848 2.200000 2.591872 13 H 2.404711 2.608620 3.326798 3.695991 3.092591 14 H 2.093190 3.120873 3.827409 3.711155 2.179151 15 H 3.357687 3.150436 2.644072 2.302230 3.479492 16 H 3.065637 3.509905 3.179840 2.258687 2.620988 6 7 8 9 10 6 H 0.000000 7 H 2.531144 0.000000 8 H 4.276257 2.435906 0.000000 9 H 3.596643 3.886954 3.179821 0.000000 10 H 4.911863 4.264745 2.484941 1.776400 0.000000 11 C 2.357484 3.138622 3.888056 2.814666 3.927456 12 C 3.419869 3.686832 3.490094 2.030413 2.846751 13 H 2.581643 2.870472 3.979545 3.723227 4.566008 14 H 2.146634 3.776075 4.788262 3.210297 4.643238 15 H 4.198523 3.827071 3.149648 2.564071 2.648678 16 H 3.878115 4.475445 4.062144 1.662788 2.735543 11 12 13 14 15 11 C 0.000000 12 C 1.390692 0.000000 13 H 1.092044 2.174613 0.000000 14 H 1.095296 2.175030 1.824645 0.000000 15 H 2.179546 1.085688 2.557267 3.138789 0.000000 16 H 2.147606 1.066402 3.114602 2.524949 1.821128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689531 -1.065474 0.643051 2 6 0 0.308698 -1.303484 -0.267809 3 6 0 1.390293 -0.383529 -0.317683 4 6 0 1.367793 0.737173 0.454101 5 1 0 -0.573388 -0.455433 1.548889 6 1 0 -1.539590 -1.741045 0.715408 7 1 0 0.274756 -2.099901 -1.012616 8 1 0 2.164713 -0.564104 -1.067657 9 1 0 0.691433 1.027375 1.257833 10 1 0 2.170174 1.460093 0.373707 11 6 0 -1.536752 0.371097 -0.331768 12 6 0 -0.604505 1.400559 -0.260013 13 1 0 -1.784138 -0.117267 -1.276681 14 1 0 -2.310186 0.242509 0.433045 15 1 0 -0.008347 1.715417 -1.110999 16 1 0 -0.501392 1.994296 0.619793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7212356 3.9091671 2.6233418 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8277071541 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.006836 -0.008245 -0.005735 Ang= -1.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.008364 0.012272 0.006179 Ang= 1.84 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) = 0.134649366143 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0064 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 0.020191579 -0.000235820 0.003706484 2 6 -0.008119851 0.010852690 0.016813319 3 6 0.005917500 0.004991831 0.006387506 4 6 -0.017605460 0.003870413 0.003408627 5 1 0.001194325 0.006113878 0.006509394 6 1 0.001437461 0.000707942 0.004395447 7 1 0.001358708 -0.004627798 0.000161494 8 1 -0.002080420 -0.003476919 0.000804755 9 1 0.001121095 0.003758675 0.019758371 10 1 -0.001157775 0.000155562 -0.003188022 11 6 -0.013821240 -0.008979587 -0.007979096 12 6 0.015571908 0.006710857 -0.022213451 13 1 -0.003961247 -0.003014869 0.000080980 14 1 -0.003031559 -0.002204358 -0.012909043 15 1 0.004457623 -0.003417312 -0.006282261 16 1 -0.001472648 -0.011205185 -0.009454504 ------------------------------------------------------------------- Cartesian Forces: Max 0.022213451 RMS 0.008533996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038941385 RMS 0.012575642 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.01293 0.01745 0.02140 0.02242 Eigenvalues --- 0.02477 0.02618 0.02689 0.03056 0.03490 Eigenvalues --- 0.04952 0.05483 0.10947 0.15254 0.15646 Eigenvalues --- 0.15936 0.15947 0.15972 0.15977 0.15996 Eigenvalues --- 0.16000 0.16041 0.20639 0.23107 0.31896 Eigenvalues --- 0.34056 0.34291 0.34981 0.35380 0.35753 Eigenvalues --- 0.35780 0.35833 0.35907 0.35950 0.36579 Eigenvalues --- 0.43225 0.53856 0.57288 0.64460 1.22794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.99347818D-02 EMin= 5.33326147D-03 Quartic linear search produced a step of 0.00500. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.08897988 RMS(Int)= 0.00300747 Iteration 2 RMS(Cart)= 0.00396223 RMS(Int)= 0.00088987 Iteration 3 RMS(Cart)= 0.00002214 RMS(Int)= 0.00088985 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00088985 Iteration 1 RMS(Cart)= 0.00024457 RMS(Int)= 0.00003822 Iteration 2 RMS(Cart)= 0.00002943 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00004068 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59297 0.00697 0.00013 0.01076 0.01100 2.60397 R2 2.07542 -0.00419 0.00006 -0.00302 -0.00296 2.07245 R3 2.05645 0.00133 0.00003 0.00192 0.00194 2.05839 R4 3.65054 0.03127 0.00000 0.00000 0.00000 3.65054 R5 2.68491 0.01043 -0.00015 0.00860 0.00825 2.69316 R6 2.06159 -0.00339 -0.00002 -0.00585 -0.00587 2.05572 R7 2.57178 0.01690 0.00007 0.00636 0.00608 2.57786 R8 2.06560 -0.00216 -0.00001 -0.00344 -0.00345 2.06214 R9 2.05942 0.00562 0.00003 0.00003 0.00022 2.05965 R10 2.04657 0.00128 0.00001 0.00276 0.00277 2.04935 R11 4.15740 0.02313 0.00000 0.00000 0.00000 4.15740 R12 3.14221 0.01033 0.00042 0.08314 0.08347 3.22569 R13 2.62803 -0.01611 0.00018 -0.01100 -0.01054 2.61749 R14 2.06366 -0.00419 0.00002 -0.00533 -0.00531 2.05836 R15 2.06981 -0.00189 0.00004 -0.00216 -0.00212 2.06769 R16 2.05165 -0.00285 0.00000 -0.00408 -0.00407 2.04758 R17 2.01521 -0.00343 0.00003 0.01376 0.01398 2.02918 A1 2.17357 -0.00543 -0.00006 -0.02795 -0.03024 2.14333 A2 2.09987 -0.00019 -0.00011 -0.01016 -0.01252 2.08735 A3 1.95260 0.00221 -0.00004 -0.00014 -0.00269 1.94991 A4 2.05421 0.02427 -0.00020 0.03453 0.03374 2.08795 A5 2.16180 -0.01612 0.00008 -0.02761 -0.02741 2.13439 A6 2.06281 -0.00857 0.00011 -0.00918 -0.00890 2.05391 A7 2.09521 0.03894 -0.00019 0.03493 0.03356 2.12877 A8 2.04481 -0.01681 0.00012 -0.00888 -0.00842 2.03639 A9 2.13750 -0.02203 0.00005 -0.02845 -0.02784 2.10965 A10 2.27547 0.02625 0.00007 0.00626 0.00553 2.28099 A11 2.08902 -0.01327 -0.00003 -0.00277 -0.00232 2.08670 A12 1.91432 -0.01366 -0.00003 -0.00441 -0.00416 1.91017 A13 1.89344 0.01375 0.00001 -0.02045 -0.01950 1.87393 A14 2.12650 -0.00267 -0.00010 -0.01747 -0.01920 2.10730 A15 2.12262 -0.00435 -0.00010 -0.01909 -0.02082 2.10179 A16 1.97330 0.00263 0.00000 0.00321 0.00139 1.97470 A17 2.14400 0.00701 -0.00005 0.00009 0.00016 2.14416 A18 2.11710 -0.01914 -0.00002 -0.01614 -0.01631 2.10079 A19 2.01763 0.01202 0.00007 0.01655 0.01668 2.03430 A20 1.63301 -0.01373 -0.00011 -0.03234 -0.03362 1.59940 D1 -0.38958 -0.00908 -0.00088 -0.10924 -0.10978 -0.49936 D2 2.85425 -0.00372 -0.00076 -0.08256 -0.08270 2.77155 D3 3.13826 0.00150 0.00004 0.01507 0.01449 -3.13043 D4 0.09891 0.00686 0.00015 0.04176 0.04156 0.14047 D5 -0.07876 0.00783 -0.00044 -0.00387 -0.00390 -0.08265 D6 -3.10897 0.00836 -0.00014 0.02151 0.02236 -3.08661 D7 2.96653 0.00218 -0.00054 -0.03031 -0.03100 2.93553 D8 -0.06368 0.00272 -0.00025 -0.00493 -0.00475 -0.06843 D9 0.16696 0.01195 0.00010 0.04092 0.04199 0.20894 D10 -3.08617 0.00224 0.00022 0.02886 0.03011 -3.05607 D11 -3.09213 0.01203 -0.00021 0.01573 0.01615 -3.07598 D12 -0.06208 0.00232 -0.00009 0.00367 0.00427 -0.05781 D13 -1.66466 -0.01149 0.00007 -0.06235 -0.06033 -1.72499 D14 1.57981 -0.00226 -0.00004 -0.05123 -0.04940 1.53041 D15 0.71230 0.02142 -0.00035 0.02610 0.02692 0.73921 D16 -0.09920 -0.00096 -0.00019 -0.01926 -0.01936 -0.11855 D17 2.93660 -0.00161 -0.00029 -0.01238 -0.01206 2.92454 D18 -2.84779 0.01209 0.00062 0.08362 0.08363 -2.76417 D19 0.18801 0.01143 0.00051 0.09050 0.09092 0.27893 D20 1.61528 -0.00230 -0.00002 -0.06863 -0.06976 1.54551 D21 -1.62485 -0.00303 -0.00013 -0.06301 -0.06371 -1.68857 Item Value Threshold Converged? Maximum Force 0.038534 0.000450 NO RMS Force 0.011641 0.000300 NO Maximum Displacement 0.273242 0.001800 NO RMS Displacement 0.088491 0.001200 NO Predicted change in Energy=-1.082515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.871910 4.179663 0.674497 2 6 0 3.181487 5.364804 0.806929 3 6 0 1.756382 5.353244 0.812180 4 6 0 1.042544 4.211291 0.594765 5 1 0 3.471287 3.217360 1.015397 6 1 0 4.961112 4.187965 0.681057 7 1 0 3.678946 6.332109 0.790882 8 1 0 1.258783 6.322917 0.866321 9 1 0 1.360482 3.169176 0.565870 10 1 0 -0.038729 4.260829 0.527965 11 6 0 3.402326 3.805979 -1.161707 12 6 0 2.030073 3.674354 -1.296394 13 1 0 3.921196 4.672538 -1.569486 14 1 0 4.039253 2.919475 -1.086502 15 1 0 1.402035 4.456313 -1.706455 16 1 0 1.550103 2.739603 -1.075234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377963 0.000000 3 C 2.423161 1.425161 0.000000 4 C 2.830666 2.439402 1.364145 0.000000 5 H 1.096695 2.176915 2.746670 2.657748 0.000000 6 H 1.089253 2.137255 3.412530 3.919587 1.809263 7 H 2.164210 1.087842 2.157517 3.389239 3.129727 8 H 3.385080 2.149022 1.091239 2.139969 3.816003 9 H 2.709272 2.862683 2.233284 1.089918 2.158679 10 H 3.914226 3.415607 2.120513 1.084467 3.694135 11 C 1.931785 2.520760 2.999898 2.969519 2.256326 12 C 2.744470 2.933828 2.709182 2.200000 2.762303 13 H 2.298002 2.583360 3.289698 3.630891 3.000263 14 H 2.171911 3.209436 3.839235 3.670928 2.197567 15 H 3.441766 3.210749 2.696956 2.341983 3.636659 16 H 3.244399 3.618789 3.230480 2.283064 2.879226 6 7 8 9 10 6 H 0.000000 7 H 2.500673 0.000000 8 H 4.277801 2.421355 0.000000 9 H 3.743759 3.928110 3.169652 0.000000 10 H 5.002715 4.263852 2.459721 1.775087 0.000000 11 C 2.443666 3.204755 3.878486 2.749394 3.860407 12 C 3.572827 3.760208 3.505298 2.042446 2.819962 13 H 2.526099 2.895547 3.968041 3.657472 4.499979 14 H 2.362870 3.911580 4.809152 3.157293 4.586466 15 H 4.294095 3.865181 3.181809 2.611879 2.665830 16 H 4.100889 4.573889 4.085908 1.706960 2.721905 11 12 13 14 15 11 C 0.000000 12 C 1.385115 0.000000 13 H 1.089236 2.155759 0.000000 14 H 1.094175 2.156548 1.822207 0.000000 15 H 2.172752 1.083532 2.532131 3.114663 0.000000 16 H 2.139011 1.073798 3.098808 2.495666 1.835063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763834 -1.134472 0.573423 2 6 0 0.302691 -1.335242 -0.275693 3 6 0 1.386903 -0.410273 -0.276032 4 6 0 1.364538 0.729068 0.473829 5 1 0 -0.668576 -0.614574 1.534345 6 1 0 -1.587315 -1.847422 0.580700 7 1 0 0.301259 -2.112461 -1.036831 8 1 0 2.180590 -0.586027 -1.004025 9 1 0 0.691754 1.040984 1.272573 10 1 0 2.174336 1.444748 0.383832 11 6 0 -1.491254 0.435605 -0.285361 12 6 0 -0.566573 1.466849 -0.278826 13 1 0 -1.748931 -0.075267 -1.212209 14 1 0 -2.292001 0.404671 0.459668 15 1 0 0.014957 1.740405 -1.151198 16 1 0 -0.460901 2.095732 0.585108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041227 3.9810391 2.5437822 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1370739465 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.008880 0.008410 0.009956 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126748550704 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0060 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 0.006754309 -0.001990573 0.006126681 2 6 -0.014510677 0.005645796 0.011882593 3 6 0.012061727 0.002126584 0.004068492 4 6 -0.010572173 0.000896242 -0.000251649 5 1 0.000352285 0.004617401 0.003331181 6 1 -0.000457637 -0.000323877 -0.001448906 7 1 0.001513669 -0.001808342 0.000128446 8 1 -0.001754789 -0.001411367 0.001368543 9 1 0.002064928 0.004412873 0.019376545 10 1 -0.000343759 0.000496651 -0.002624025 11 6 0.001517142 -0.005516395 -0.010022549 12 6 0.006261561 0.005096647 -0.005838655 13 1 -0.001837253 -0.001542536 -0.004146451 14 1 -0.002413340 -0.000407738 -0.006673431 15 1 0.003039335 -0.003318474 -0.004797890 16 1 -0.001675326 -0.006972892 -0.010478926 ------------------------------------------------------------------- Cartesian Forces: Max 0.019376545 RMS 0.005976164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021262046 RMS 0.005870359 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -7.90D-03 DEPred=-1.08D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.1213D-01 8.0685D-01 Trust test= 7.30D-01 RLast= 2.69D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01236 0.01670 0.01934 0.02155 Eigenvalues --- 0.02357 0.02513 0.03052 0.03242 0.03627 Eigenvalues --- 0.05482 0.09120 0.10801 0.15183 0.15669 Eigenvalues --- 0.15921 0.15929 0.15962 0.15974 0.15996 Eigenvalues --- 0.16007 0.16198 0.20662 0.24096 0.32114 Eigenvalues --- 0.34148 0.34291 0.34903 0.35643 0.35750 Eigenvalues --- 0.35776 0.35855 0.35949 0.36010 0.38330 Eigenvalues --- 0.47857 0.54687 0.57211 0.77757 1.34716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.80627549D-02 EMin= 6.49322972D-03 Quartic linear search produced a step of 0.40703. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.11702766 RMS(Int)= 0.01145226 Iteration 2 RMS(Cart)= 0.02760693 RMS(Int)= 0.00358582 Iteration 3 RMS(Cart)= 0.00080227 RMS(Int)= 0.00357262 Iteration 4 RMS(Cart)= 0.00001276 RMS(Int)= 0.00357262 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00357262 Iteration 1 RMS(Cart)= 0.00059867 RMS(Int)= 0.00008835 Iteration 2 RMS(Cart)= 0.00006760 RMS(Int)= 0.00009263 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00009370 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00009384 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60397 0.00315 0.00448 0.02231 0.02732 2.63129 R2 2.07245 -0.00314 -0.00121 -0.01103 -0.01224 2.06022 R3 2.05839 -0.00047 0.00079 0.00015 0.00095 2.05934 R4 3.65054 0.01892 0.00000 0.00000 0.00000 3.65054 R5 2.69316 -0.01093 0.00336 -0.01369 -0.01084 2.68233 R6 2.05572 -0.00092 -0.00239 -0.00885 -0.01124 2.04448 R7 2.57786 0.00353 0.00247 0.00382 0.00529 2.58315 R8 2.06214 -0.00039 -0.00141 -0.00434 -0.00574 2.05640 R9 2.05965 -0.00035 0.00009 -0.01487 -0.01431 2.04534 R10 2.04935 0.00053 0.00113 0.00487 0.00600 2.05534 R11 4.15740 0.02126 0.00000 0.00000 0.00000 4.15740 R12 3.22569 0.00643 0.03398 0.14516 0.17902 3.40470 R13 2.61749 0.00121 -0.00429 -0.01269 -0.01640 2.60109 R14 2.05836 -0.00055 -0.00216 -0.00639 -0.00855 2.04981 R15 2.06769 -0.00153 -0.00086 -0.00903 -0.00989 2.05780 R16 2.04758 -0.00234 -0.00166 -0.01033 -0.01199 2.03559 R17 2.02918 0.00249 0.00569 0.03422 0.04027 2.06946 A1 2.14333 -0.00478 -0.01231 -0.05942 -0.07762 2.06571 A2 2.08735 0.00217 -0.00509 -0.00198 -0.01295 2.07440 A3 1.94991 0.00131 -0.00110 0.00459 -0.00385 1.94606 A4 2.08795 -0.00342 0.01373 0.01145 0.02091 2.10885 A5 2.13439 -0.00090 -0.01116 -0.03327 -0.04618 2.08821 A6 2.05391 0.00371 -0.00362 0.00813 0.00244 2.05635 A7 2.12877 0.00088 0.01366 -0.00903 0.00099 2.12976 A8 2.03639 0.00099 -0.00343 0.02081 0.01807 2.05446 A9 2.10965 -0.00194 -0.01133 -0.01702 -0.02693 2.08272 A10 2.28099 0.00370 0.00225 -0.06916 -0.07069 2.21030 A11 2.08670 -0.00234 -0.00094 0.03049 0.02882 2.11552 A12 1.91017 -0.00197 -0.00169 0.02811 0.02476 1.93493 A13 1.87393 0.00098 -0.00794 -0.03114 -0.03665 1.83729 A14 2.10730 -0.00310 -0.00782 -0.04137 -0.05858 2.04872 A15 2.10179 -0.00362 -0.00848 -0.04815 -0.06608 2.03572 A16 1.97470 0.00212 0.00057 0.00472 -0.00701 1.96768 A17 2.14416 0.00103 0.00006 -0.02280 -0.02652 2.11764 A18 2.10079 -0.00532 -0.00664 -0.00187 -0.01307 2.08773 A19 2.03430 0.00351 0.00679 0.01016 0.01231 2.04661 A20 1.59940 0.00296 -0.01368 -0.02472 -0.04089 1.55851 D1 -0.49936 -0.00626 -0.04468 -0.20199 -0.24411 -0.74346 D2 2.77155 -0.00086 -0.03366 -0.07571 -0.10807 2.66348 D3 -3.13043 -0.00370 0.00590 -0.07184 -0.06724 3.08551 D4 0.14047 0.00170 0.01692 0.05444 0.06880 0.20927 D5 -0.08265 0.00570 -0.00159 0.11331 0.11304 0.03039 D6 -3.08661 0.00641 0.00910 0.15736 0.16951 -2.91710 D7 2.93553 0.00023 -0.01262 -0.01028 -0.02420 2.91133 D8 -0.06843 0.00094 -0.00193 0.03377 0.03227 -0.03615 D9 0.20894 0.00907 0.01709 0.18981 0.20883 0.41777 D10 -3.05607 0.00184 0.01225 0.07062 0.08499 -2.97108 D11 -3.07598 0.00857 0.00657 0.14689 0.15500 -2.92098 D12 -0.05781 0.00135 0.00174 0.02771 0.03117 -0.02664 D13 -1.72499 -0.00857 -0.02456 -0.15847 -0.17776 -1.90275 D14 1.53041 -0.00184 -0.02011 -0.04949 -0.06564 1.46477 D15 0.73921 0.01178 0.01096 -0.05252 -0.03838 0.70083 D16 -0.11855 0.00080 -0.00788 -0.00548 -0.01144 -0.12999 D17 2.92454 -0.00885 -0.00491 -0.18621 -0.18600 2.73854 D18 -2.76417 0.01094 0.03404 0.19117 0.22009 -2.54407 D19 0.27893 0.00129 0.03701 0.01044 0.04553 0.32446 D20 1.54551 0.01031 -0.02840 0.13399 0.10389 1.64941 D21 -1.68857 0.00115 -0.02593 -0.03749 -0.06575 -1.75432 Item Value Threshold Converged? Maximum Force 0.010939 0.000450 NO RMS Force 0.004500 0.000300 NO Maximum Displacement 0.423320 0.001800 NO RMS Displacement 0.126188 0.001200 NO Predicted change in Energy=-1.222077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.876223 4.215276 0.634530 2 6 0 3.161131 5.365443 0.957930 3 6 0 1.742922 5.380319 0.901039 4 6 0 1.019251 4.270530 0.564589 5 1 0 3.509983 3.256974 1.003450 6 1 0 4.965256 4.254757 0.637872 7 1 0 3.674173 6.316250 1.014893 8 1 0 1.244518 6.346304 0.952476 9 1 0 1.335293 3.239794 0.660357 10 1 0 -0.049383 4.331684 0.371607 11 6 0 3.422381 3.785437 -1.193326 12 6 0 2.056270 3.634947 -1.268612 13 1 0 3.869826 4.580356 -1.780262 14 1 0 4.015302 2.872098 -1.200389 15 1 0 1.441817 4.350171 -1.789417 16 1 0 1.604225 2.667281 -1.026652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392418 0.000000 3 C 2.445266 1.419427 0.000000 4 C 2.858363 2.437458 1.366942 0.000000 5 H 1.090219 2.137618 2.764342 2.724636 0.000000 6 H 1.089754 2.142645 3.423388 3.946717 1.801955 7 H 2.144666 1.081892 2.149107 3.381768 3.063700 8 H 3.401212 2.153027 1.088200 2.123685 3.831304 9 H 2.721867 2.817910 2.192245 1.082345 2.201654 10 H 3.936123 3.423424 2.142964 1.087640 3.771381 11 C 1.931785 2.681897 3.122595 3.016723 2.261144 12 C 2.696472 3.028667 2.802124 2.200000 2.723676 13 H 2.442242 2.935354 3.514689 3.704065 3.103205 14 H 2.278244 3.406569 3.983827 3.747943 2.293552 15 H 3.438030 3.396282 2.896623 2.392958 3.643144 16 H 3.212132 3.693589 3.331037 2.333377 2.846219 6 7 8 9 10 6 H 0.000000 7 H 2.461461 0.000000 8 H 4.279887 2.430642 0.000000 9 H 3.769256 3.880803 3.121534 0.000000 10 H 5.022293 4.268160 2.463794 1.786877 0.000000 11 C 2.440085 3.368181 3.988181 2.844258 3.847148 12 C 3.532853 3.875744 3.597725 2.096872 2.758538 13 H 2.674576 3.296134 4.180750 3.765313 4.478011 14 H 2.488647 4.109261 4.937830 3.283294 4.596001 15 H 4.279656 4.088158 3.397271 2.691779 2.625651 16 H 4.072745 4.665572 4.193035 1.801692 2.731261 11 12 13 14 15 11 C 0.000000 12 C 1.376436 0.000000 13 H 1.084710 2.108215 0.000000 14 H 1.088941 2.103425 1.809851 0.000000 15 H 2.144034 1.077189 2.438913 3.025636 0.000000 16 H 2.140969 1.095111 3.059532 2.425989 1.854807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433081 -1.300555 0.501592 2 6 0 0.762928 -1.229581 -0.207881 3 6 0 1.508749 -0.022906 -0.257511 4 6 0 1.111879 1.102524 0.409146 5 1 0 -0.481519 -0.829001 1.483360 6 1 0 -1.006286 -2.226988 0.474751 7 1 0 1.008624 -2.004734 -0.921507 8 1 0 2.311858 0.045900 -0.988578 9 1 0 0.472510 1.144913 1.281431 10 1 0 1.600342 2.059483 0.240044 11 6 0 -1.613544 0.011011 -0.284598 12 6 0 -0.993370 1.237845 -0.215042 13 1 0 -1.837558 -0.379532 -1.271457 14 1 0 -2.411975 -0.173793 0.432443 15 1 0 -0.633786 1.734712 -1.100569 16 1 0 -1.083577 1.839017 0.695849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770658 3.7881925 2.4160900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1738116193 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989496 -0.003168 -0.000947 -0.144519 Ang= -16.62 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) = 0.120966365793 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0058 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 0.002579506 -0.006882839 -0.002876884 2 6 -0.018309664 0.004775139 -0.008830472 3 6 0.020681920 0.005238604 0.000197053 4 6 -0.005536733 -0.011128080 -0.009032937 5 1 0.000277146 -0.001963065 0.000732233 6 1 -0.001222089 0.000351609 -0.003453664 7 1 0.001679769 0.002649305 0.002940376 8 1 -0.000537923 0.001662672 0.002831678 9 1 0.000102697 0.000345259 0.014317904 10 1 0.003188571 0.001275410 -0.001461922 11 6 0.016960932 -0.000480573 0.005478860 12 6 -0.027698427 -0.003391880 0.001455615 13 1 0.004560510 0.004504216 0.005624909 14 1 0.005002427 0.000127178 0.001633606 15 1 -0.002438303 -0.000680115 -0.001284379 16 1 0.000709661 0.003597160 -0.008271974 ------------------------------------------------------------------- Cartesian Forces: Max 0.027698427 RMS 0.007562761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024238256 RMS 0.005623742 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.78D-03 DEPred=-1.22D-02 R= 4.73D-01 Trust test= 4.73D-01 RLast= 6.33D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00737 0.01454 0.01886 0.02035 0.02219 Eigenvalues --- 0.02423 0.02625 0.03209 0.03855 0.04346 Eigenvalues --- 0.07538 0.10083 0.10620 0.15520 0.15650 Eigenvalues --- 0.15761 0.15803 0.15894 0.15960 0.15993 Eigenvalues --- 0.16071 0.17030 0.20743 0.24854 0.32224 Eigenvalues --- 0.34205 0.34290 0.34955 0.35664 0.35762 Eigenvalues --- 0.35773 0.35839 0.35947 0.36215 0.38355 Eigenvalues --- 0.47308 0.56017 0.60363 0.78248 1.31961 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.45305381D-03 EMin= 7.37005353D-03 Quartic linear search produced a step of -0.20617. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.05038830 RMS(Int)= 0.00207500 Iteration 2 RMS(Cart)= 0.00338001 RMS(Int)= 0.00058258 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00058256 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058256 Iteration 1 RMS(Cart)= 0.00009161 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001433 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63129 0.00619 -0.00563 0.02104 0.01532 2.64660 R2 2.06022 0.00188 0.00252 0.00012 0.00265 2.06286 R3 2.05934 -0.00122 -0.00020 -0.00048 -0.00068 2.05866 R4 3.65054 -0.01047 0.00000 0.00000 0.00000 3.65054 R5 2.68233 -0.01260 0.00223 -0.04516 -0.04284 2.63949 R6 2.04448 0.00328 0.00232 0.00017 0.00248 2.04696 R7 2.58315 0.01101 -0.00109 0.01813 0.01723 2.60037 R8 2.05640 0.00186 0.00118 0.00039 0.00157 2.05797 R9 2.04534 0.00085 0.00295 -0.00113 0.00177 2.04711 R10 2.05534 -0.00280 -0.00124 -0.00136 -0.00260 2.05275 R11 4.15740 -0.00943 0.00000 0.00000 0.00000 4.15740 R12 3.40470 0.01259 -0.03691 0.18351 0.14669 3.55139 R13 2.60109 0.02424 0.00338 0.03148 0.03475 2.63584 R14 2.04981 0.00214 0.00176 0.00181 0.00357 2.05337 R15 2.05780 0.00261 0.00204 0.00303 0.00507 2.06287 R16 2.03559 0.00156 0.00247 -0.00283 -0.00036 2.03523 R17 2.06946 -0.00400 -0.00830 0.00686 -0.00152 2.06794 A1 2.06571 0.00138 0.01600 -0.02051 -0.00356 2.06215 A2 2.07440 0.00085 0.00267 0.00854 0.01214 2.08654 A3 1.94606 -0.00033 0.00079 0.00901 0.01094 1.95700 A4 2.10885 0.00257 -0.00431 -0.00649 -0.01001 2.09884 A5 2.08821 -0.00029 0.00952 -0.00688 0.00297 2.09118 A6 2.05635 -0.00159 -0.00050 0.01110 0.01099 2.06735 A7 2.12976 0.00340 -0.00020 0.00275 0.00317 2.13294 A8 2.05446 -0.00223 -0.00373 0.00710 0.00323 2.05769 A9 2.08272 -0.00110 0.00555 -0.00922 -0.00394 2.07878 A10 2.21030 0.00068 0.01457 0.00451 0.01979 2.23009 A11 2.11552 -0.00116 -0.00594 -0.00722 -0.01299 2.10253 A12 1.93493 0.00103 -0.00511 0.00106 -0.00372 1.93121 A13 1.83729 -0.00727 0.00756 -0.06864 -0.06137 1.77592 A14 2.04872 0.00686 0.01208 0.00364 0.01715 2.06587 A15 2.03572 0.00579 0.01362 -0.00068 0.01438 2.05010 A16 1.96768 -0.00415 0.00145 0.00084 0.00409 1.97177 A17 2.11764 0.00281 0.00547 0.00327 0.00954 2.12718 A18 2.08773 0.00075 0.00269 -0.01702 -0.01343 2.07430 A19 2.04661 -0.00219 -0.00254 0.00509 0.00354 2.05015 A20 1.55851 -0.00302 0.00843 -0.03022 -0.02120 1.53730 D1 -0.74346 0.00098 0.05033 -0.06036 -0.01046 -0.75393 D2 2.66348 -0.00180 0.02228 -0.05208 -0.02994 2.63353 D3 3.08551 -0.00179 0.01386 -0.05920 -0.04519 3.04032 D4 0.20927 -0.00457 -0.01418 -0.05091 -0.06467 0.14460 D5 0.03039 -0.00338 -0.02331 0.01125 -0.01231 0.01808 D6 -2.91710 -0.00362 -0.03495 0.00850 -0.02705 -2.94415 D7 2.91133 -0.00048 0.00499 0.00052 0.00578 2.91711 D8 -0.03615 -0.00071 -0.00665 -0.00224 -0.00896 -0.04511 D9 0.41777 -0.00129 -0.04305 0.05533 0.01197 0.42974 D10 -2.97108 0.00184 -0.01752 0.04641 0.02852 -2.94256 D11 -2.92098 -0.00116 -0.03196 0.05991 0.02767 -2.89331 D12 -0.02664 0.00197 -0.00643 0.05099 0.04422 0.01758 D13 -1.90275 0.00269 0.03665 -0.06180 -0.02606 -1.92882 D14 1.46477 0.00009 0.01353 -0.05258 -0.03977 1.42499 D15 0.70083 -0.00324 0.00791 0.01548 0.02296 0.72379 D16 -0.12999 0.00447 0.00236 0.06837 0.07056 -0.05943 D17 2.73854 0.01001 0.03835 0.03198 0.06954 2.80808 D18 -2.54407 -0.00522 -0.04538 0.06295 0.01836 -2.52571 D19 0.32446 0.00032 -0.00939 0.02656 0.01734 0.34180 D20 1.64941 -0.00856 -0.02142 -0.03883 -0.05996 1.58944 D21 -1.75432 -0.00250 0.01356 -0.07386 -0.05986 -1.81417 Item Value Threshold Converged? Maximum Force 0.024213 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.228837 0.001800 NO RMS Displacement 0.051867 0.001200 NO Predicted change in Energy=-4.166659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878611 4.222970 0.642157 2 6 0 3.156291 5.385164 0.940522 3 6 0 1.760354 5.377794 0.893164 4 6 0 1.043136 4.246386 0.578443 5 1 0 3.522911 3.275935 1.052321 6 1 0 4.965933 4.264808 0.589580 7 1 0 3.666115 6.339904 0.983968 8 1 0 1.243689 6.335037 0.945449 9 1 0 1.349881 3.213556 0.691024 10 1 0 -0.020837 4.309327 0.368741 11 6 0 3.409231 3.757269 -1.172946 12 6 0 2.024428 3.645098 -1.296529 13 1 0 3.904891 4.593096 -1.659167 14 1 0 3.994027 2.836169 -1.208004 15 1 0 1.437193 4.387701 -1.809972 16 1 0 1.553336 2.677407 -1.098665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400523 0.000000 3 C 2.425621 1.396760 0.000000 4 C 2.836288 2.427621 1.376058 0.000000 5 H 1.091619 2.143771 2.747681 2.704741 0.000000 6 H 1.089396 2.157119 3.406852 3.922856 1.809506 7 H 2.154855 1.083207 2.136780 3.380427 3.068076 8 H 3.390520 2.135493 1.089032 2.130112 3.816331 9 H 2.723193 2.835710 2.212074 1.083284 2.203744 10 H 3.909976 3.402720 2.142261 1.086267 3.754109 11 C 1.931785 2.679695 3.100597 2.984125 2.279566 12 C 2.744164 3.051777 2.804768 2.200000 2.810486 13 H 2.331046 2.818893 3.424789 3.649212 3.038583 14 H 2.315088 3.437345 3.982971 3.726642 2.350407 15 H 3.464188 3.393443 2.896837 2.424825 3.712004 16 H 3.290308 3.749626 3.361893 2.352591 2.977281 6 7 8 9 10 6 H 0.000000 7 H 2.480140 0.000000 8 H 4.274060 2.422737 0.000000 9 H 3.767128 3.901898 3.133632 0.000000 10 H 4.991856 4.253865 2.456648 1.784222 0.000000 11 C 2.405704 3.374651 3.977695 2.830358 3.800912 12 C 3.548789 3.893300 3.587728 2.142804 2.719823 13 H 2.508076 3.177186 4.111007 3.735586 4.427672 14 H 2.493374 4.145893 4.944066 3.277230 4.558010 15 H 4.269070 4.072505 3.379631 2.764276 2.622744 16 H 4.125025 4.713288 4.201492 1.879317 2.700826 11 12 13 14 15 11 C 0.000000 12 C 1.394824 0.000000 13 H 1.086599 2.136902 0.000000 14 H 1.091623 2.131085 1.816118 0.000000 15 H 2.166144 1.077000 2.480820 3.050741 0.000000 16 H 2.148480 1.094305 3.084451 2.448292 1.855951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328347 -1.336266 0.502343 2 6 0 0.855491 -1.167148 -0.226621 3 6 0 1.493918 0.074872 -0.253750 4 6 0 1.011572 1.162715 0.437246 5 1 0 -0.387157 -0.894510 1.498850 6 1 0 -0.867605 -2.280755 0.439697 7 1 0 1.155892 -1.917635 -0.947638 8 1 0 2.298096 0.218796 -0.973871 9 1 0 0.381340 1.162992 1.318331 10 1 0 1.415918 2.154344 0.255167 11 6 0 -1.601810 -0.098771 -0.258374 12 6 0 -1.077942 1.193914 -0.250474 13 1 0 -1.723204 -0.600759 -1.214391 14 1 0 -2.407512 -0.319740 0.444234 15 1 0 -0.744923 1.678201 -1.152966 16 1 0 -1.238137 1.823168 0.630367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417609 3.8118235 2.4256895 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1283186921 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 -0.000112 0.001714 -0.035889 Ang= -4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116869827765 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0056 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 0.000323615 -0.010352180 -0.010992378 2 6 -0.003565387 0.001711823 -0.007088012 3 6 0.005759715 0.003346273 0.001153622 4 6 -0.003223703 -0.011647616 -0.018728751 5 1 0.000864924 -0.000804613 0.000518576 6 1 -0.001524492 0.000800697 -0.000190679 7 1 0.002289139 0.001939825 0.002550064 8 1 -0.001616999 0.001397389 0.002176675 9 1 0.001360317 0.002663729 0.014111789 10 1 0.001928909 0.001028078 -0.000145998 11 6 0.008798107 0.005035563 0.011847594 12 6 -0.014152940 -0.000641196 0.013097049 13 1 0.001162194 0.000790501 -0.000686358 14 1 0.001194267 0.001645646 0.002131002 15 1 -0.000591096 -0.001002802 -0.000841457 16 1 0.000993430 0.004088882 -0.008912737 ------------------------------------------------------------------- Cartesian Forces: Max 0.018728751 RMS 0.006131521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014434293 RMS 0.004990264 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.10D-03 DEPred=-4.17D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 3.5676D-01 7.5669D-01 Trust test= 9.83D-01 RLast= 2.52D-01 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01440 0.01706 0.02038 0.02203 Eigenvalues --- 0.02466 0.02655 0.03189 0.03889 0.04140 Eigenvalues --- 0.06620 0.10616 0.11764 0.15263 0.15625 Eigenvalues --- 0.15726 0.15816 0.15912 0.15945 0.15993 Eigenvalues --- 0.16150 0.17204 0.20167 0.23419 0.34127 Eigenvalues --- 0.34281 0.34823 0.34973 0.35630 0.35747 Eigenvalues --- 0.35790 0.35888 0.35948 0.36385 0.38664 Eigenvalues --- 0.46044 0.55403 0.56724 0.80326 1.42622 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.63338055D-03 EMin= 8.11500721D-03 Quartic linear search produced a step of 0.36447. Iteration 1 RMS(Cart)= 0.07407550 RMS(Int)= 0.00836670 Iteration 2 RMS(Cart)= 0.01600306 RMS(Int)= 0.00044629 Iteration 3 RMS(Cart)= 0.00012685 RMS(Int)= 0.00043798 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043798 Iteration 1 RMS(Cart)= 0.00016029 RMS(Int)= 0.00002301 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00002420 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00002449 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64660 0.00680 0.00558 0.02441 0.03000 2.67660 R2 2.06286 0.00061 0.00096 0.00415 0.00511 2.06798 R3 2.05866 -0.00148 -0.00025 -0.00274 -0.00298 2.05568 R4 3.65054 -0.01418 0.00000 0.00000 0.00000 3.65054 R5 2.63949 0.00175 -0.01561 -0.01057 -0.02618 2.61331 R6 2.04696 0.00289 0.00091 0.00925 0.01015 2.05712 R7 2.60037 0.00464 0.00628 0.02728 0.03355 2.63392 R8 2.05797 0.00210 0.00057 0.00670 0.00727 2.06525 R9 2.04711 -0.00394 0.00065 -0.00079 -0.00027 2.04684 R10 2.05275 -0.00180 -0.00095 -0.00619 -0.00714 2.04561 R11 4.15740 -0.01443 0.00000 0.00000 0.00000 4.15740 R12 3.55139 0.00787 0.05346 0.21441 0.26731 3.81870 R13 2.63584 0.00798 0.01267 0.03476 0.04743 2.68327 R14 2.05337 0.00145 0.00130 0.00570 0.00700 2.06037 R15 2.06287 -0.00082 0.00185 0.00155 0.00340 2.06627 R16 2.03523 0.00003 -0.00013 -0.00071 -0.00084 2.03440 R17 2.06794 -0.00160 -0.00056 -0.01802 -0.01860 2.04934 A1 2.06215 0.00160 -0.00130 0.00903 0.00763 2.06978 A2 2.08654 -0.00168 0.00442 -0.02064 -0.01631 2.07023 A3 1.95700 -0.00009 0.00399 -0.00611 -0.00225 1.95476 A4 2.09884 0.00111 -0.00365 0.01110 0.00621 2.10505 A5 2.09118 -0.00080 0.00108 -0.00638 -0.00659 2.08459 A6 2.06735 0.00037 0.00401 0.01328 0.01610 2.08344 A7 2.13294 -0.00584 0.00116 0.01033 0.01082 2.14375 A8 2.05769 0.00358 0.00118 0.00567 0.00622 2.06391 A9 2.07878 0.00232 -0.00144 -0.00666 -0.00876 2.07002 A10 2.23009 -0.01274 0.00721 -0.00331 0.00331 2.23340 A11 2.10253 0.00536 -0.00474 -0.01379 -0.01908 2.08344 A12 1.93121 0.00747 -0.00136 0.00446 0.00247 1.93367 A13 1.77592 -0.01019 -0.02237 -0.05132 -0.07481 1.70111 A14 2.06587 -0.00003 0.00625 -0.00978 -0.00371 2.06215 A15 2.05010 0.00325 0.00524 0.01469 0.01976 2.06986 A16 1.97177 -0.00141 0.00149 -0.01636 -0.01510 1.95667 A17 2.12718 -0.00275 0.00348 0.00039 0.00368 2.13086 A18 2.07430 0.00861 -0.00489 0.00666 0.00160 2.07589 A19 2.05015 -0.00562 0.00129 -0.01531 -0.01418 2.03597 A20 1.53730 0.00360 -0.00773 -0.00912 -0.01803 1.51928 D1 -0.75393 0.00092 -0.00381 0.01227 0.00823 -0.74569 D2 2.63353 -0.00232 -0.01091 -0.07384 -0.08446 2.54907 D3 3.04032 0.00120 -0.01647 0.04317 0.02641 3.06674 D4 0.14460 -0.00204 -0.02357 -0.04294 -0.06628 0.07832 D5 0.01808 -0.00255 -0.00449 0.03468 0.03002 0.04810 D6 -2.94415 -0.00329 -0.00986 -0.02477 -0.03511 -2.97926 D7 2.91711 0.00049 0.00211 0.11690 0.11950 3.03662 D8 -0.04511 -0.00026 -0.00327 0.05745 0.05437 0.00926 D9 0.42974 -0.00171 0.00436 0.05863 0.06299 0.49273 D10 -2.94256 -0.00006 0.01039 -0.01531 -0.00462 -2.94718 D11 -2.89331 -0.00085 0.01009 0.12001 0.12983 -2.76348 D12 0.01758 0.00081 0.01612 0.04607 0.06222 0.07980 D13 -1.92882 0.00247 -0.00950 0.03215 0.02250 -1.90632 D14 1.42499 0.00088 -0.01450 0.10209 0.08780 1.51279 D15 0.72379 -0.01334 0.00837 -0.13202 -0.12396 0.59983 D16 -0.05943 0.00004 0.02572 0.03360 0.05942 -0.00001 D17 2.80808 0.00022 0.02534 -0.00384 0.02153 2.82961 D18 -2.52571 -0.00218 0.00669 0.05698 0.06365 -2.46207 D19 0.34180 -0.00199 0.00632 0.01953 0.02576 0.36756 D20 1.58944 -0.00361 -0.02186 0.07355 0.05155 1.64099 D21 -1.81417 -0.00310 -0.02182 0.04004 0.01834 -1.79583 Item Value Threshold Converged? Maximum Force 0.012684 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.227943 0.001800 NO RMS Displacement 0.085083 0.001200 NO Predicted change in Energy=-3.056205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.890848 4.175884 0.654421 2 6 0 3.172755 5.369807 0.909507 3 6 0 1.791923 5.390249 0.836638 4 6 0 1.032394 4.252355 0.570133 5 1 0 3.513463 3.238099 1.073573 6 1 0 4.978047 4.212421 0.651144 7 1 0 3.715378 6.306673 1.022857 8 1 0 1.285473 6.357391 0.886988 9 1 0 1.276764 3.220907 0.792830 10 1 0 -0.021416 4.357845 0.346209 11 6 0 3.398813 3.818568 -1.179160 12 6 0 2.000092 3.603935 -1.296176 13 1 0 3.823774 4.707243 -1.646518 14 1 0 4.068151 2.956792 -1.249138 15 1 0 1.359119 4.286880 -1.826945 16 1 0 1.603610 2.612571 -1.106278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416396 0.000000 3 C 2.431742 1.382905 0.000000 4 C 2.860719 2.438241 1.393812 0.000000 5 H 1.094326 2.164989 2.766150 2.727246 0.000000 6 H 1.087818 2.159947 3.401922 3.946687 1.809076 7 H 2.169515 1.088580 2.138736 3.409338 3.075628 8 H 3.406029 2.130179 1.092882 2.143740 3.837803 9 H 2.786498 2.868130 2.230102 1.083142 2.254314 10 H 3.928603 3.397662 2.143497 1.082490 3.778659 11 C 1.931785 2.611507 3.019225 2.974582 2.329140 12 C 2.776133 3.059163 2.789830 2.200000 2.835461 13 H 2.362448 2.719573 3.280393 3.593364 3.107019 14 H 2.267413 3.359184 3.931080 3.768826 2.404537 15 H 3.546710 3.456902 2.915376 2.419488 3.762199 16 H 3.282601 3.758717 3.394978 2.413615 2.964890 6 7 8 9 10 6 H 0.000000 7 H 2.473540 0.000000 8 H 4.276871 2.434229 0.000000 9 H 3.834406 3.939759 3.137909 0.000000 10 H 5.010865 4.268421 2.449201 1.782519 0.000000 11 C 2.449308 3.337628 3.896254 2.957876 3.783588 12 C 3.609782 3.952836 3.585862 2.243626 2.711513 13 H 2.618481 3.113758 3.947735 3.827122 4.344942 14 H 2.452669 4.063018 4.885735 3.468606 4.607889 15 H 4.386696 4.213418 3.414363 2.829541 2.575560 16 H 4.127332 4.758064 4.254174 2.020770 2.792205 11 12 13 14 15 11 C 0.000000 12 C 1.419923 0.000000 13 H 1.090301 2.160056 0.000000 14 H 1.093421 2.167458 1.811549 0.000000 15 H 2.190729 1.076557 2.506747 3.072759 0.000000 16 H 2.163907 1.084464 3.099779 2.492560 1.839143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369610 -1.337235 0.541150 2 6 0 0.804281 -1.182577 -0.236177 3 6 0 1.456902 0.035398 -0.291377 4 6 0 1.044913 1.147288 0.441207 5 1 0 -0.399848 -0.888783 1.538911 6 1 0 -0.896362 -2.288353 0.505744 7 1 0 1.112871 -1.984455 -0.904586 8 1 0 2.264048 0.157364 -1.018035 9 1 0 0.519788 1.163910 1.388394 10 1 0 1.476978 2.115832 0.224348 11 6 0 -1.560197 -0.076336 -0.309985 12 6 0 -1.054861 1.246674 -0.207692 13 1 0 -1.612879 -0.531844 -1.299173 14 1 0 -2.405600 -0.363861 0.321038 15 1 0 -0.727593 1.802136 -1.069859 16 1 0 -1.259974 1.818779 0.690465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4150773 3.8743009 2.4446667 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8486616233 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.002651 -0.000734 0.011447 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) = 0.114164884525 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010019683 -0.004885848 -0.023553650 2 6 0.001142556 -0.000911735 0.001091292 3 6 -0.000519948 -0.000528035 0.005160874 4 6 0.007338088 -0.010181709 -0.028153200 5 1 0.000861535 0.001769187 -0.001293793 6 1 -0.001478034 0.000000335 -0.001970715 7 1 0.000669941 -0.000553758 -0.000584491 8 1 -0.000842072 -0.000501461 -0.000101209 9 1 0.003231853 0.005308916 0.010393401 10 1 0.000365440 0.000520450 -0.001026675 11 6 0.004785169 0.001992528 0.022855946 12 6 -0.003666590 0.007604129 0.026524138 13 1 -0.001295808 -0.000995982 0.000171443 14 1 -0.002824030 0.000865133 -0.001361362 15 1 0.001762433 -0.000663592 -0.001703635 16 1 0.000489149 0.001161440 -0.006448363 ------------------------------------------------------------------- Cartesian Forces: Max 0.028153200 RMS 0.008175697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027190448 RMS 0.005210518 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.70D-03 DEPred=-3.06D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 6.0000D-01 1.2613D+00 Trust test= 8.85D-01 RLast= 4.20D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00719 0.01147 0.01475 0.02084 0.02169 Eigenvalues --- 0.02500 0.02796 0.03290 0.03934 0.04164 Eigenvalues --- 0.06293 0.11203 0.12169 0.15290 0.15555 Eigenvalues --- 0.15782 0.15835 0.15947 0.15969 0.16060 Eigenvalues --- 0.16886 0.18393 0.20091 0.23666 0.34125 Eigenvalues --- 0.34288 0.35015 0.35233 0.35659 0.35730 Eigenvalues --- 0.35827 0.35901 0.35948 0.37571 0.39024 Eigenvalues --- 0.45822 0.56427 0.65594 0.84516 1.48517 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.64337842D-03 EMin= 7.18956962D-03 Quartic linear search produced a step of -0.00247. Iteration 1 RMS(Cart)= 0.08836208 RMS(Int)= 0.01114792 Iteration 2 RMS(Cart)= 0.01419508 RMS(Int)= 0.00142308 Iteration 3 RMS(Cart)= 0.00014561 RMS(Int)= 0.00141892 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00141892 Iteration 1 RMS(Cart)= 0.00038539 RMS(Int)= 0.00005192 Iteration 2 RMS(Cart)= 0.00003262 RMS(Int)= 0.00005388 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00005434 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67660 -0.00331 -0.00007 0.02417 0.02457 2.70117 R2 2.06798 -0.00231 -0.00001 -0.00513 -0.00514 2.06283 R3 2.05568 -0.00147 0.00001 -0.00785 -0.00784 2.04783 R4 3.65054 -0.02719 0.00000 0.00000 0.00000 3.65054 R5 2.61331 -0.00193 0.00006 -0.02796 -0.02841 2.58490 R6 2.05712 -0.00020 -0.00003 0.00709 0.00706 2.06418 R7 2.63392 -0.00138 -0.00008 0.02304 0.02200 2.65592 R8 2.06525 -0.00006 -0.00002 0.00543 0.00541 2.07066 R9 2.04684 -0.00209 0.00000 -0.01222 -0.01194 2.03490 R10 2.04561 -0.00009 0.00002 -0.00632 -0.00630 2.03931 R11 4.15740 -0.01755 0.00000 0.00000 0.00000 4.15740 R12 3.81870 0.00070 -0.00066 0.30153 0.29977 4.11848 R13 2.68327 -0.00699 -0.00012 0.02235 0.02290 2.70616 R14 2.06037 -0.00139 -0.00002 -0.00044 -0.00046 2.05991 R15 2.06627 -0.00232 -0.00001 -0.00537 -0.00538 2.06089 R16 2.03440 -0.00063 0.00000 -0.00451 -0.00451 2.02989 R17 2.04934 -0.00246 0.00005 -0.00271 -0.00222 2.04712 A1 2.06978 0.00065 -0.00002 -0.00224 -0.00228 2.06750 A2 2.07023 0.00071 0.00004 -0.00031 -0.00029 2.06994 A3 1.95476 -0.00002 0.00001 0.00957 0.00956 1.96432 A4 2.10505 -0.00545 -0.00002 0.00207 0.00025 2.10529 A5 2.08459 0.00167 0.00002 -0.01576 -0.01526 2.06933 A6 2.08344 0.00349 -0.00004 0.01863 0.01923 2.10267 A7 2.14375 -0.00459 -0.00003 -0.01407 -0.01709 2.12666 A8 2.06391 0.00307 -0.00002 0.02187 0.02309 2.08699 A9 2.07002 0.00137 0.00002 -0.00889 -0.00727 2.06276 A10 2.23340 -0.00331 -0.00001 -0.07473 -0.07660 2.15680 A11 2.08344 0.00066 0.00005 0.01479 0.01499 2.09843 A12 1.93367 0.00186 -0.00001 0.04100 0.03953 1.97321 A13 1.70111 -0.00822 0.00018 -0.15434 -0.15371 1.54740 A14 2.06215 -0.00056 0.00001 0.00022 0.00021 2.06236 A15 2.06986 -0.00268 -0.00005 0.00568 0.00561 2.07547 A16 1.95667 0.00150 0.00004 -0.00011 -0.00009 1.95658 A17 2.13086 -0.00045 -0.00001 -0.01093 -0.01188 2.11898 A18 2.07589 -0.00412 0.00000 -0.00543 -0.00641 2.06949 A19 2.03597 0.00310 0.00003 -0.00872 -0.01027 2.02570 A20 1.51928 -0.00355 0.00004 -0.03662 -0.04087 1.47841 D1 -0.74569 -0.00064 -0.00002 -0.03203 -0.03266 -0.77836 D2 2.54907 0.00126 0.00021 -0.07084 -0.07001 2.47907 D3 3.06674 -0.00271 -0.00007 -0.04655 -0.04724 3.01950 D4 0.07832 -0.00081 0.00016 -0.08536 -0.08458 -0.00626 D5 0.04810 0.00095 -0.00007 -0.02423 -0.02368 0.02442 D6 -2.97926 0.00239 0.00009 -0.01255 -0.01082 -2.99007 D7 3.03662 -0.00111 -0.00029 0.01157 0.01134 3.04796 D8 0.00926 0.00033 -0.00013 0.02325 0.02421 0.03347 D9 0.49273 0.00419 -0.00016 0.13070 0.13229 0.62502 D10 -2.94718 0.00105 0.00001 0.05410 0.05663 -2.89055 D11 -2.76348 0.00285 -0.00032 0.12089 0.12150 -2.64198 D12 0.07980 -0.00029 -0.00015 0.04430 0.04584 0.12564 D13 -1.90632 -0.00392 -0.00006 -0.16950 -0.16504 -2.07135 D14 1.51279 -0.00092 -0.00022 -0.09647 -0.09241 1.42038 D15 0.59983 0.00900 0.00031 0.14635 0.14819 0.74801 D16 -0.00001 0.00194 -0.00015 0.09526 0.09433 0.09432 D17 2.82961 -0.00304 -0.00005 -0.00034 0.00040 2.83001 D18 -2.46207 0.00405 -0.00016 0.08648 0.08553 -2.37653 D19 0.36756 -0.00094 -0.00006 -0.00912 -0.00840 0.35916 D20 1.64099 0.00711 -0.00013 -0.08113 -0.08397 1.55702 D21 -1.79583 0.00185 -0.00005 -0.17203 -0.17329 -1.96912 Item Value Threshold Converged? Maximum Force 0.009443 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.253114 0.001800 NO RMS Displacement 0.097544 0.001200 NO Predicted change in Energy=-3.015589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.890076 4.220729 0.635205 2 6 0 3.144486 5.406622 0.919677 3 6 0 1.777433 5.398171 0.873176 4 6 0 1.052679 4.231215 0.576121 5 1 0 3.557650 3.279006 1.075943 6 1 0 4.969456 4.290128 0.568450 7 1 0 3.688014 6.342701 1.066280 8 1 0 1.227741 6.342738 0.952484 9 1 0 1.351878 3.247067 0.894678 10 1 0 0.006543 4.292162 0.318321 11 6 0 3.398823 3.728101 -1.166955 12 6 0 1.978909 3.636204 -1.328626 13 1 0 3.907561 4.601883 -1.574282 14 1 0 3.999830 2.822850 -1.260040 15 1 0 1.433715 4.357351 -1.908759 16 1 0 1.504396 2.670694 -1.201588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429395 0.000000 3 C 2.430280 1.367869 0.000000 4 C 2.838032 2.423896 1.405453 0.000000 5 H 1.091605 2.172987 2.775094 2.726060 0.000000 6 H 1.083667 2.168049 3.392584 3.917228 1.809175 7 H 2.174723 1.092319 2.140034 3.412275 3.066483 8 H 3.419301 2.133378 1.095746 2.151935 3.850997 9 H 2.730896 2.806732 2.192899 1.076822 2.213438 10 H 3.897094 3.383834 2.160363 1.079154 3.769726 11 C 1.931785 2.690010 3.095186 2.965777 2.292925 12 C 2.801939 3.089954 2.827199 2.200000 2.898614 13 H 2.242191 2.729418 3.340894 3.593324 2.982639 14 H 2.357556 3.486927 4.015213 3.747089 2.420830 15 H 3.538945 3.468105 2.990085 2.517086 3.818687 16 H 3.386428 3.830792 3.437779 2.408220 3.126187 6 7 8 9 10 6 H 0.000000 7 H 2.470422 0.000000 8 H 4.284988 2.462904 0.000000 9 H 3.779057 3.882001 3.098698 0.000000 10 H 4.969212 4.279881 2.469483 1.798426 0.000000 11 C 2.407155 3.450667 4.005240 2.944776 3.745901 12 C 3.601373 3.997717 3.618431 2.342578 2.651969 13 H 2.411662 3.170366 4.073888 3.802999 4.346931 14 H 2.537018 4.230644 4.996935 3.440119 4.538330 15 H 4.317702 4.227805 3.488681 3.016402 2.645931 16 H 4.214528 4.836843 4.266201 2.179403 2.680083 11 12 13 14 15 11 C 0.000000 12 C 1.432040 0.000000 13 H 1.090057 2.170848 0.000000 14 H 1.090575 2.179534 1.808928 0.000000 15 H 2.192688 1.074172 2.508303 3.059490 0.000000 16 H 2.169831 1.083287 3.105414 2.500752 1.830273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163238 -1.383568 0.495952 2 6 0 1.004899 -1.041597 -0.253504 3 6 0 1.470086 0.244629 -0.270524 4 6 0 0.845736 1.268835 0.461929 5 1 0 -0.265157 -0.989733 1.508921 6 1 0 -0.569496 -2.383211 0.395947 7 1 0 1.452980 -1.801315 -0.897873 8 1 0 2.277097 0.518808 -0.959159 9 1 0 0.397564 1.120680 1.429781 10 1 0 1.079096 2.302531 0.257998 11 6 0 -1.578209 -0.290991 -0.236117 12 6 0 -1.225610 1.096771 -0.259127 13 1 0 -1.556299 -0.843071 -1.175773 14 1 0 -2.391401 -0.617756 0.412956 15 1 0 -1.029257 1.609228 -1.182533 16 1 0 -1.517114 1.719360 0.578082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4676776 3.7749073 2.4000899 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4823941742 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997308 -0.001406 0.000854 -0.073302 Ang= -8.41 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) = 0.112828835900 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013418663 -0.012655850 -0.031386065 2 6 0.010985648 -0.003049555 0.000698486 3 6 -0.008209298 0.001809159 0.000031771 4 6 0.012487566 -0.010158710 -0.036489030 5 1 0.000707616 0.001634913 0.001984799 6 1 0.000496875 0.000603722 0.000839043 7 1 -0.000785409 -0.001767133 -0.001334158 8 1 0.000727871 -0.001462440 -0.000076852 9 1 0.001351333 0.000453927 0.006039138 10 1 -0.000146641 0.000662192 0.000444595 11 6 0.003404349 0.017019471 0.031007723 12 6 -0.003338574 0.005267978 0.037923438 13 1 -0.002231815 -0.001737525 -0.007723909 14 1 -0.003411633 0.001255519 0.002619175 15 1 0.000565705 0.001445363 0.001283965 16 1 0.000815071 0.000678968 -0.005862120 ------------------------------------------------------------------- Cartesian Forces: Max 0.037923438 RMS 0.011217475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034759806 RMS 0.009628446 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.34D-03 DEPred=-3.02D-03 R= 4.43D-01 Trust test= 4.43D-01 RLast= 5.41D-01 DXMaxT set to 6.00D-01 ITU= 0 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01024 0.01457 0.01483 0.02154 0.02290 Eigenvalues --- 0.02538 0.02884 0.03293 0.04013 0.04578 Eigenvalues --- 0.06311 0.11023 0.12037 0.15188 0.15360 Eigenvalues --- 0.15740 0.15868 0.15943 0.15981 0.16124 Eigenvalues --- 0.17432 0.17979 0.19892 0.23524 0.34151 Eigenvalues --- 0.34303 0.35052 0.35298 0.35662 0.35712 Eigenvalues --- 0.35862 0.35939 0.36039 0.36701 0.39060 Eigenvalues --- 0.45913 0.56485 0.60843 0.81408 1.81299 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42067082D-03 EMin= 1.02428647D-02 Quartic linear search produced a step of -0.30595. Iteration 1 RMS(Cart)= 0.05809193 RMS(Int)= 0.00192472 Iteration 2 RMS(Cart)= 0.00365833 RMS(Int)= 0.00027535 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00027524 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027524 Iteration 1 RMS(Cart)= 0.00014802 RMS(Int)= 0.00002229 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00002370 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70117 -0.00063 -0.00752 0.00835 0.00076 2.70193 R2 2.06283 -0.00082 0.00157 -0.00528 -0.00371 2.05912 R3 2.04783 0.00048 0.00240 -0.00211 0.00029 2.04812 R4 3.65054 -0.03246 0.00000 0.00000 0.00000 3.65054 R5 2.58490 0.00623 0.00869 -0.00685 0.00193 2.58683 R6 2.06418 -0.00208 -0.00216 -0.00210 -0.00426 2.05992 R7 2.65592 -0.00591 -0.00673 0.01541 0.00885 2.66477 R8 2.07066 -0.00163 -0.00166 -0.00229 -0.00395 2.06671 R9 2.03490 -0.00369 0.00365 -0.00078 0.00278 2.03768 R10 2.03931 0.00007 0.00193 -0.00344 -0.00151 2.03780 R11 4.15740 -0.03476 0.00000 0.00000 0.00000 4.15740 R12 4.11848 -0.00041 -0.09172 0.19127 0.09941 4.21789 R13 2.70616 -0.01037 -0.00701 0.00205 -0.00507 2.70109 R14 2.05991 0.00045 0.00014 -0.00144 -0.00130 2.05861 R15 2.06089 -0.00315 0.00165 -0.00560 -0.00395 2.05694 R16 2.02989 -0.00001 0.00138 -0.00058 0.00080 2.03069 R17 2.04712 0.00501 0.00068 -0.01058 -0.00997 2.03715 A1 2.06750 -0.00178 0.00070 -0.00108 -0.00038 2.06713 A2 2.06994 -0.00095 0.00009 0.00024 0.00033 2.07027 A3 1.96432 0.00066 -0.00293 0.00427 0.00134 1.96566 A4 2.10529 -0.00666 -0.00008 -0.00108 -0.00094 2.10435 A5 2.06933 0.00330 0.00467 -0.00931 -0.00483 2.06450 A6 2.10267 0.00346 -0.00588 0.00840 0.00228 2.10495 A7 2.12666 -0.01837 0.00523 -0.00024 0.00551 2.13217 A8 2.08699 0.00966 -0.00706 0.00668 -0.00058 2.08641 A9 2.06276 0.00860 0.00222 -0.00745 -0.00551 2.05724 A10 2.15680 -0.01858 0.02343 -0.01698 0.00670 2.16351 A11 2.09843 0.00911 -0.00459 -0.00865 -0.01322 2.08522 A12 1.97321 0.01025 -0.01210 0.00838 -0.00337 1.96984 A13 1.54740 -0.01756 0.04703 -0.06716 -0.02090 1.52649 A14 2.06236 -0.00573 -0.00006 -0.01179 -0.01210 2.05026 A15 2.07547 -0.00126 -0.00172 -0.01009 -0.01205 2.06342 A16 1.95658 0.00277 0.00003 0.00050 0.00022 1.95680 A17 2.11898 -0.00929 0.00363 -0.01592 -0.01227 2.10671 A18 2.06949 0.01668 0.00196 -0.00685 -0.00484 2.06465 A19 2.02570 -0.00800 0.00314 -0.00271 0.00052 2.02622 A20 1.47841 0.00828 0.01250 -0.00852 0.00410 1.48250 D1 -0.77836 -0.00162 0.00999 -0.03751 -0.02734 -0.80570 D2 2.47907 -0.00284 0.02142 -0.01856 0.00268 2.48175 D3 3.01950 0.00145 0.01445 -0.04454 -0.02991 2.98959 D4 -0.00626 0.00023 0.02588 -0.02559 0.00011 -0.00614 D5 0.02442 -0.00376 0.00724 0.01195 0.01912 0.04354 D6 -2.99007 -0.00343 0.00331 0.02187 0.02490 -2.96518 D7 3.04796 -0.00254 -0.00347 -0.00855 -0.01208 3.03588 D8 0.03347 -0.00221 -0.00741 0.00137 -0.00630 0.02717 D9 0.62502 -0.00554 -0.04047 0.08252 0.04170 0.66671 D10 -2.89055 -0.00064 -0.01733 0.02750 0.00970 -2.88085 D11 -2.64198 -0.00575 -0.03717 0.07371 0.03634 -2.60564 D12 0.12564 -0.00086 -0.01403 0.01870 0.00434 0.12998 D13 -2.07135 0.00731 0.05049 -0.01238 0.03722 -2.03414 D14 1.42038 0.00241 0.02827 0.04196 0.06944 1.48982 D15 0.74801 -0.02461 -0.04534 -0.04955 -0.09552 0.65250 D16 0.09432 -0.00562 -0.02886 0.01592 -0.01277 0.08155 D17 2.83001 -0.00897 -0.00012 -0.05618 -0.05630 2.77371 D18 -2.37653 -0.00005 -0.02617 0.04911 0.02293 -2.35360 D19 0.35916 -0.00339 0.00257 -0.02299 -0.02059 0.33857 D20 1.55702 0.00393 0.02569 0.05908 0.08538 1.64240 D21 -1.96912 0.00007 0.05302 -0.01221 0.04096 -1.92816 Item Value Threshold Converged? Maximum Force 0.022024 0.000450 NO RMS Force 0.007289 0.000300 NO Maximum Displacement 0.159875 0.001800 NO RMS Displacement 0.060393 0.001200 NO Predicted change in Energy=-1.669078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.879672 4.182085 0.652451 2 6 0 3.151326 5.381594 0.926331 3 6 0 1.783986 5.395753 0.862689 4 6 0 1.033593 4.235814 0.579966 5 1 0 3.540902 3.253273 1.110558 6 1 0 4.959005 4.237308 0.570881 7 1 0 3.710810 6.309033 1.049097 8 1 0 1.251795 6.350004 0.910238 9 1 0 1.280843 3.253493 0.949603 10 1 0 -0.003978 4.329850 0.301661 11 6 0 3.410796 3.788488 -1.179769 12 6 0 1.995995 3.625809 -1.301968 13 1 0 3.856941 4.669412 -1.639828 14 1 0 4.041269 2.907452 -1.285016 15 1 0 1.413961 4.309739 -1.892075 16 1 0 1.582272 2.638512 -1.174734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429798 0.000000 3 C 2.430862 1.368893 0.000000 4 C 2.847510 2.432607 1.410135 0.000000 5 H 1.089642 2.171511 2.781800 2.744725 0.000000 6 H 1.083818 2.168741 3.392328 3.925423 1.808477 7 H 2.170196 1.090063 2.140439 3.418453 3.061097 8 H 3.416441 2.132204 1.093656 2.150928 3.856149 9 H 2.775697 2.833383 2.202268 1.078294 2.265783 10 H 3.902260 3.384128 2.155857 1.078355 3.792033 11 C 1.931785 2.653483 3.066178 2.991298 2.355628 12 C 2.770818 3.063150 2.804173 2.200000 2.888911 13 H 2.343619 2.755045 3.329760 3.617567 3.109655 14 H 2.324775 3.435613 3.987431 3.780056 2.471586 15 H 3.545509 3.480046 2.984136 2.502225 3.828290 16 H 3.316515 3.794853 3.434263 2.435446 3.071925 6 7 8 9 10 6 H 0.000000 7 H 2.465508 0.000000 8 H 4.280427 2.463274 0.000000 9 H 3.826250 3.905249 3.096897 0.000000 10 H 4.971141 4.274984 2.455271 1.796981 0.000000 11 C 2.379741 3.378018 3.948516 3.058945 3.761435 12 C 3.558219 3.958256 3.587329 2.391576 2.658419 13 H 2.507688 3.152782 4.014226 3.917430 4.334902 14 H 2.460713 4.138604 4.944843 3.568364 4.572175 15 H 4.317260 4.233578 3.470149 3.034552 2.612170 16 H 4.123790 4.790494 4.269836 2.232011 2.748920 11 12 13 14 15 11 C 0.000000 12 C 1.429356 0.000000 13 H 1.089370 2.160179 0.000000 14 H 1.088485 2.167827 1.806758 0.000000 15 H 2.183215 1.074593 2.482164 3.039355 0.000000 16 H 2.160085 1.078013 3.084637 2.476117 1.826447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297331 -1.346658 0.532993 2 6 0 0.881097 -1.133838 -0.248247 3 6 0 1.470676 0.100628 -0.296829 4 6 0 0.985228 1.194277 0.449330 5 1 0 -0.324835 -0.952593 1.548511 6 1 0 -0.819316 -2.291758 0.438234 7 1 0 1.215170 -1.934749 -0.907923 8 1 0 2.266733 0.289842 -1.022483 9 1 0 0.597859 1.114576 1.452481 10 1 0 1.316150 2.191331 0.205967 11 6 0 -1.584809 -0.154257 -0.274703 12 6 0 -1.110784 1.193059 -0.219050 13 1 0 -1.633917 -0.629673 -1.253629 14 1 0 -2.426682 -0.430310 0.357629 15 1 0 -0.887223 1.733764 -1.120387 16 1 0 -1.368399 1.790299 0.640630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455473 3.7964014 2.4231140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5223524804 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998803 0.000917 -0.004646 0.048676 Ang= 5.61 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) = 0.111104771256 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010674520 -0.007809478 -0.039014244 2 6 0.006371762 -0.001985735 0.000236135 3 6 -0.005587107 -0.000245140 0.001055926 4 6 0.016504666 -0.009610972 -0.036805911 5 1 -0.000066336 0.000731271 -0.000948430 6 1 0.001099373 0.000769959 0.002686452 7 1 -0.000679129 -0.000640169 -0.000272672 8 1 0.000346880 -0.000578378 0.000312922 9 1 0.002240290 0.001888068 0.003973941 10 1 -0.000642990 0.000103253 -0.000300556 11 6 0.005200253 0.010289342 0.037269972 12 6 -0.010042284 0.007675982 0.035204407 13 1 -0.000848013 -0.000753114 -0.001368485 14 1 -0.001531358 -0.000124739 0.000797716 15 1 -0.000394637 0.001377165 0.001007309 16 1 -0.001296851 -0.001087314 -0.003834480 ------------------------------------------------------------------- Cartesian Forces: Max 0.039014244 RMS 0.011617338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037984882 RMS 0.007321612 Search for a local minimum. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.72D-03 DEPred=-1.67D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.0091D+00 6.4329D-01 Trust test= 1.03D+00 RLast= 2.14D-01 DXMaxT set to 6.43D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01447 0.01539 0.02168 0.02285 Eigenvalues --- 0.02669 0.02714 0.03734 0.04455 0.04756 Eigenvalues --- 0.06338 0.11202 0.12660 0.15091 0.15226 Eigenvalues --- 0.15738 0.15819 0.15941 0.15949 0.16261 Eigenvalues --- 0.16895 0.18003 0.20035 0.23683 0.33564 Eigenvalues --- 0.34155 0.34320 0.35315 0.35614 0.35729 Eigenvalues --- 0.35896 0.35939 0.35965 0.36839 0.38443 Eigenvalues --- 0.46196 0.55968 0.58593 0.87681 1.81277 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70049391D-03 EMin= 6.82089674D-03 Quartic linear search produced a step of 0.03974. Iteration 1 RMS(Cart)= 0.04581115 RMS(Int)= 0.00192643 Iteration 2 RMS(Cart)= 0.00505386 RMS(Int)= 0.00030908 Iteration 3 RMS(Cart)= 0.00002368 RMS(Int)= 0.00030890 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030890 Iteration 1 RMS(Cart)= 0.00006380 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70193 -0.00118 0.00003 0.00365 0.00373 2.70566 R2 2.05912 -0.00100 -0.00015 -0.00609 -0.00623 2.05289 R3 2.04812 0.00093 0.00001 0.00055 0.00056 2.04868 R4 3.65054 -0.03798 0.00000 0.00000 0.00000 3.65054 R5 2.58683 0.00522 0.00008 0.00160 0.00161 2.58845 R6 2.05992 -0.00092 -0.00017 -0.00350 -0.00367 2.05625 R7 2.66477 -0.00163 0.00035 0.00710 0.00734 2.67211 R8 2.06671 -0.00066 -0.00016 -0.00347 -0.00362 2.06309 R9 2.03768 0.00072 0.00011 0.00281 0.00298 2.04066 R10 2.03780 0.00071 -0.00006 -0.00164 -0.00170 2.03610 R11 4.15740 -0.03649 0.00000 0.00000 0.00000 4.15740 R12 4.21789 -0.00190 0.00395 0.19892 0.20284 4.42073 R13 2.70109 -0.00609 -0.00020 -0.00468 -0.00481 2.69628 R14 2.05861 -0.00038 -0.00005 -0.00135 -0.00140 2.05721 R15 2.05694 -0.00086 -0.00016 -0.00574 -0.00590 2.05104 R16 2.03069 0.00054 0.00003 0.00206 0.00209 2.03278 R17 2.03715 -0.00045 -0.00040 -0.00458 -0.00494 2.03221 A1 2.06713 0.00037 -0.00001 -0.00634 -0.00681 2.06032 A2 2.07027 -0.00210 0.00001 -0.02071 -0.02116 2.04912 A3 1.96566 0.00042 0.00005 -0.00487 -0.00541 1.96025 A4 2.10435 0.00196 -0.00004 0.00129 0.00105 2.10540 A5 2.06450 -0.00095 -0.00019 -0.00472 -0.00483 2.05967 A6 2.10495 -0.00099 0.00009 0.00372 0.00390 2.10885 A7 2.13217 -0.00050 0.00022 -0.01651 -0.01664 2.11553 A8 2.08641 0.00009 -0.00002 0.01127 0.01137 2.09778 A9 2.05724 0.00050 -0.00022 0.00660 0.00655 2.06379 A10 2.16351 -0.00477 0.00027 -0.05910 -0.05970 2.10381 A11 2.08522 0.00201 -0.00053 0.01024 0.00898 2.09420 A12 1.96984 0.00207 -0.00013 0.02505 0.02384 1.99368 A13 1.52649 -0.00579 -0.00083 -0.06572 -0.06630 1.46020 A14 2.05026 -0.00101 -0.00048 -0.01245 -0.01329 2.03697 A15 2.06342 -0.00146 -0.00048 -0.01605 -0.01689 2.04652 A16 1.95680 0.00128 0.00001 0.00027 -0.00020 1.95660 A17 2.10671 -0.00110 -0.00049 -0.01268 -0.01317 2.09354 A18 2.06465 0.00268 -0.00019 0.02807 0.02785 2.09250 A19 2.02622 -0.00097 0.00002 -0.00860 -0.00864 2.01758 A20 1.48250 -0.01119 0.00016 -0.03767 -0.03785 1.44466 D1 -0.80570 0.00055 -0.00109 -0.02522 -0.02620 -0.83189 D2 2.48175 0.00043 0.00011 -0.02777 -0.02744 2.45431 D3 2.98959 0.00249 -0.00119 0.02772 0.02631 3.01590 D4 -0.00614 0.00238 0.00000 0.02517 0.02506 0.01892 D5 0.04354 0.00155 0.00076 0.04206 0.04293 0.08647 D6 -2.96518 0.00073 0.00099 0.02925 0.03044 -2.93473 D7 3.03588 0.00168 -0.00048 0.04395 0.04347 3.07935 D8 0.02717 0.00086 -0.00025 0.03114 0.03099 0.05815 D9 0.66671 0.00108 0.00166 0.07882 0.08055 0.74726 D10 -2.88085 -0.00044 0.00039 0.01353 0.01440 -2.86645 D11 -2.60564 0.00186 0.00144 0.09181 0.09319 -2.51245 D12 0.12998 0.00034 0.00017 0.02651 0.02704 0.15703 D13 -2.03414 -0.00094 0.00148 -0.08097 -0.07896 -2.11309 D14 1.48982 0.00037 0.00276 -0.01796 -0.01468 1.47514 D15 0.65250 -0.00282 -0.00380 0.01972 0.01626 0.66876 D16 0.08155 -0.00230 -0.00051 -0.04892 -0.04936 0.03219 D17 2.77371 -0.00102 -0.00224 -0.03403 -0.03606 2.73765 D18 -2.35360 -0.00111 0.00091 -0.00857 -0.00787 -2.36146 D19 0.33857 0.00017 -0.00082 0.00632 0.00543 0.34400 D20 1.64240 -0.00130 0.00339 0.00849 0.01154 1.65394 D21 -1.92816 -0.00018 0.00163 0.02109 0.02259 -1.90557 Item Value Threshold Converged? Maximum Force 0.006174 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.156681 0.001800 NO RMS Displacement 0.046052 0.001200 NO Predicted change in Energy=-9.405583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875622 4.189161 0.636629 2 6 0 3.151656 5.382901 0.954170 3 6 0 1.785160 5.414818 0.865411 4 6 0 1.043277 4.250256 0.560683 5 1 0 3.529847 3.252775 1.065303 6 1 0 4.957408 4.254260 0.608283 7 1 0 3.720327 6.293394 1.132010 8 1 0 1.253570 6.366909 0.918603 9 1 0 1.291174 3.305544 1.021324 10 1 0 0.015924 4.332992 0.246655 11 6 0 3.408919 3.783839 -1.193588 12 6 0 2.000325 3.586068 -1.305573 13 1 0 3.819601 4.665640 -1.682337 14 1 0 4.044711 2.913348 -1.320184 15 1 0 1.405021 4.275490 -1.877796 16 1 0 1.586647 2.600226 -1.189506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431773 0.000000 3 C 2.434051 1.369747 0.000000 4 C 2.834021 2.425485 1.414021 0.000000 5 H 1.086342 2.166291 2.785375 2.726286 0.000000 6 H 1.084114 2.157361 3.387649 3.914422 1.802712 7 H 2.167328 1.088122 2.141924 3.415761 3.047309 8 H 3.420124 2.138286 1.091739 2.156977 3.860153 9 H 2.758286 2.789501 2.171950 1.079871 2.239727 10 H 3.882015 3.381672 2.164117 1.077457 3.766259 11 C 1.931785 2.689991 3.088068 2.981824 2.323627 12 C 2.766335 3.108152 2.846716 2.200000 2.841052 13 H 2.368074 2.812789 3.345330 3.593280 3.103171 14 H 2.342094 3.474035 4.017429 3.785972 2.463907 15 H 3.526139 3.506726 2.994621 2.465295 3.771294 16 H 3.331500 3.845501 3.490561 2.465971 3.047295 6 7 8 9 10 6 H 0.000000 7 H 2.441869 0.000000 8 H 4.275277 2.477061 0.000000 9 H 3.809454 3.852308 3.063318 0.000000 10 H 4.955325 4.283646 2.473884 1.811636 0.000000 11 C 2.421953 3.435586 3.972296 3.101524 3.726699 12 C 3.585201 4.028626 3.638362 2.448681 2.627766 13 H 2.590517 3.252689 4.030349 3.943677 4.277806 14 H 2.519929 4.188458 4.972898 3.635718 4.549890 15 H 4.335953 4.300175 3.495257 3.059192 2.538935 16 H 4.162920 4.856080 4.329315 2.339348 2.744487 11 12 13 14 15 11 C 0.000000 12 C 1.426812 0.000000 13 H 1.088627 2.148765 0.000000 14 H 1.085362 2.152273 1.803429 0.000000 15 H 2.173814 1.075699 2.453694 3.022304 0.000000 16 H 2.172932 1.075401 3.081380 2.481371 1.820231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154445 -1.365290 0.515232 2 6 0 1.024539 -1.038296 -0.228438 3 6 0 1.467033 0.255950 -0.301466 4 6 0 0.839297 1.287555 0.434193 5 1 0 -0.253275 -0.962265 1.519196 6 1 0 -0.525377 -2.381275 0.441171 7 1 0 1.474943 -1.816988 -0.840635 8 1 0 2.243725 0.531089 -1.017666 9 1 0 0.546558 1.128981 1.461461 10 1 0 1.023758 2.318488 0.181079 11 6 0 -1.566941 -0.319322 -0.286391 12 6 0 -1.258453 1.070553 -0.192190 13 1 0 -1.566933 -0.753984 -1.284478 14 1 0 -2.388075 -0.688445 0.319825 15 1 0 -1.070090 1.640569 -1.084787 16 1 0 -1.591408 1.636927 0.659190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4843310 3.7434021 2.3964155 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3616411603 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998488 -0.001122 0.001160 -0.054945 Ang= -6.30 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) = 0.110621772062 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009986947 -0.009220503 -0.039060498 2 6 0.001570520 -0.000776536 -0.002945182 3 6 -0.001666344 -0.000552640 -0.000977406 4 6 0.017357592 -0.011976547 -0.034924053 5 1 -0.000297685 -0.001211983 0.000884537 6 1 0.000827593 -0.000311514 -0.000673430 7 1 -0.000491359 0.000471855 -0.000537550 8 1 0.000502249 -0.000219168 0.000356271 9 1 0.000554600 -0.000237345 -0.000105224 10 1 -0.000435955 -0.000145399 0.000305683 11 6 0.008726373 0.011458486 0.038924074 12 6 -0.017361370 0.014544336 0.039343190 13 1 0.000516296 0.000218091 0.000408956 14 1 0.001115170 -0.001008092 0.001922577 15 1 -0.000682852 0.000728077 -0.000684478 16 1 -0.000247881 -0.001761120 -0.002237467 ------------------------------------------------------------------- Cartesian Forces: Max 0.039343190 RMS 0.012243665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043980036 RMS 0.008338589 Search for a local minimum. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.83D-04 DEPred=-9.41D-04 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.0819D+00 8.9798D-01 Trust test= 5.14D-01 RLast= 2.99D-01 DXMaxT set to 8.98D-01 ITU= 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00798 0.01544 0.01637 0.02178 0.02330 Eigenvalues --- 0.02531 0.02749 0.03709 0.04269 0.05107 Eigenvalues --- 0.06780 0.11152 0.13330 0.14897 0.15302 Eigenvalues --- 0.15607 0.15778 0.15931 0.16003 0.16368 Eigenvalues --- 0.17483 0.18147 0.20383 0.24845 0.32146 Eigenvalues --- 0.34164 0.34358 0.35582 0.35629 0.35753 Eigenvalues --- 0.35869 0.35939 0.36093 0.37116 0.38803 Eigenvalues --- 0.45157 0.55868 0.58166 0.87134 1.62486 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.51196071D-04 EMin= 7.98428089D-03 Quartic linear search produced a step of -0.30690. Iteration 1 RMS(Cart)= 0.04122296 RMS(Int)= 0.00070550 Iteration 2 RMS(Cart)= 0.00124417 RMS(Int)= 0.00011508 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00011507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011507 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70566 0.00123 -0.00115 -0.00298 -0.00411 2.70155 R2 2.05289 0.00149 0.00191 -0.00185 0.00006 2.05295 R3 2.04868 0.00082 -0.00017 0.00211 0.00194 2.05061 R4 3.65054 -0.04398 0.00000 0.00000 0.00000 3.65054 R5 2.58845 0.00224 -0.00050 0.00991 0.00939 2.59784 R6 2.05625 0.00005 0.00113 -0.00184 -0.00072 2.05554 R7 2.67211 -0.00184 -0.00225 0.00066 -0.00163 2.67048 R8 2.06309 -0.00042 0.00111 -0.00299 -0.00188 2.06121 R9 2.04066 -0.00160 -0.00091 0.00090 0.00001 2.04067 R10 2.03610 0.00032 0.00052 0.00007 0.00059 2.03669 R11 4.15740 -0.04137 0.00000 0.00000 0.00000 4.15740 R12 4.42073 -0.00168 -0.06225 0.09546 0.03312 4.45384 R13 2.69628 -0.00010 0.00148 -0.00795 -0.00645 2.68984 R14 2.05721 0.00019 0.00043 -0.00063 -0.00020 2.05701 R15 2.05104 0.00124 0.00181 -0.00090 0.00092 2.05195 R16 2.03278 0.00121 -0.00064 0.00414 0.00350 2.03628 R17 2.03221 0.00341 0.00151 -0.00244 -0.00091 2.03130 A1 2.06032 -0.00028 0.00209 0.00372 0.00592 2.06624 A2 2.04912 0.00083 0.00649 -0.00501 0.00160 2.05072 A3 1.96025 -0.00026 0.00166 -0.00119 0.00062 1.96087 A4 2.10540 0.00150 -0.00032 0.00752 0.00708 2.11248 A5 2.05967 0.00018 0.00148 -0.00009 0.00138 2.06105 A6 2.10885 -0.00150 -0.00120 -0.00513 -0.00635 2.10250 A7 2.11553 -0.00190 0.00511 -0.00221 0.00277 2.11830 A8 2.09778 0.00074 -0.00349 0.00048 -0.00298 2.09479 A9 2.06379 0.00108 -0.00201 0.00344 0.00148 2.06527 A10 2.10381 -0.00002 0.01832 -0.01331 0.00528 2.10909 A11 2.09420 0.00154 -0.00276 0.00027 -0.00219 2.09201 A12 1.99368 0.00007 -0.00732 0.00613 -0.00092 1.99276 A13 1.46020 -0.01184 0.02035 -0.04750 -0.02722 1.43298 A14 2.03697 0.00096 0.00408 -0.00228 0.00190 2.03886 A15 2.04652 0.00110 0.00518 -0.00399 0.00129 2.04781 A16 1.95660 -0.00021 0.00006 0.00427 0.00445 1.96104 A17 2.09354 -0.00070 0.00404 -0.01183 -0.00801 2.08553 A18 2.09250 0.00263 -0.00855 0.00993 0.00116 2.09366 A19 2.01758 -0.00162 0.00265 -0.01206 -0.00968 2.00790 A20 1.44466 -0.00687 0.01161 -0.01399 -0.00265 1.44201 D1 -0.83189 0.00037 0.00804 0.02327 0.03127 -0.80062 D2 2.45431 -0.00087 0.00842 0.00592 0.01430 2.46860 D3 3.01590 0.00005 -0.00807 0.02731 0.01928 3.03518 D4 0.01892 -0.00119 -0.00769 0.00995 0.00230 0.02122 D5 0.08647 -0.00330 -0.01317 -0.01976 -0.03289 0.05358 D6 -2.93473 -0.00255 -0.00934 -0.03691 -0.04615 -2.98088 D7 3.07935 -0.00188 -0.01334 -0.00145 -0.01483 3.06453 D8 0.05815 -0.00113 -0.00951 -0.01861 -0.02809 0.03006 D9 0.74726 -0.00282 -0.02472 0.00282 -0.02176 0.72550 D10 -2.86645 0.00107 -0.00442 -0.01231 -0.01671 -2.88316 D11 -2.51245 -0.00357 -0.02860 0.01946 -0.00902 -2.52146 D12 0.15703 0.00031 -0.00830 0.00432 -0.00397 0.15306 D13 -2.11309 0.00657 0.02423 0.00276 0.02720 -2.08589 D14 1.47514 0.00252 0.00450 0.01821 0.02286 1.49801 D15 0.66876 -0.00549 -0.00499 0.04761 0.04268 0.71144 D16 0.03219 0.00021 0.01515 -0.02258 -0.00753 0.02466 D17 2.73765 0.00062 0.01107 -0.06179 -0.05069 2.68696 D18 -2.36146 -0.00210 0.00241 -0.02177 -0.01939 -2.38085 D19 0.34400 -0.00169 -0.00167 -0.06098 -0.06255 0.28145 D20 1.65394 -0.00216 -0.00354 -0.00053 -0.00421 1.64972 D21 -1.90557 -0.00161 -0.00693 -0.03834 -0.04530 -1.95087 Item Value Threshold Converged? Maximum Force 0.005703 0.000450 NO RMS Force 0.001838 0.000300 NO Maximum Displacement 0.143346 0.001800 NO RMS Displacement 0.041654 0.001200 NO Predicted change in Energy=-4.599778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.880401 4.178314 0.647511 2 6 0 3.148758 5.376639 0.916711 3 6 0 1.775803 5.398768 0.850732 4 6 0 1.033438 4.227563 0.578354 5 1 0 3.539381 3.252007 1.101241 6 1 0 4.962819 4.248482 0.616322 7 1 0 3.709113 6.298453 1.056154 8 1 0 1.241798 6.347995 0.910135 9 1 0 1.300932 3.284614 1.031596 10 1 0 -0.004036 4.303214 0.296378 11 6 0 3.413720 3.789552 -1.186301 12 6 0 2.004363 3.627323 -1.302342 13 1 0 3.851295 4.653084 -1.684018 14 1 0 4.027919 2.899753 -1.286698 15 1 0 1.435156 4.333746 -1.883796 16 1 0 1.568330 2.648114 -1.221892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429599 0.000000 3 C 2.441340 1.374717 0.000000 4 C 2.848229 2.430934 1.413159 0.000000 5 H 1.086375 2.168110 2.789543 2.739503 0.000000 6 H 1.085138 2.157264 3.396348 3.929620 1.803963 7 H 2.165945 1.087743 2.142270 3.417034 3.051504 8 H 3.426180 2.140110 1.090743 2.156322 3.860123 9 H 2.756789 2.793605 2.174365 1.079877 2.239770 10 H 3.902274 3.387796 2.162261 1.077768 3.782677 11 C 1.931785 2.647963 3.069503 2.995263 2.353209 12 C 2.761346 3.048596 2.797496 2.200000 2.876518 13 H 2.379554 2.789423 3.359861 3.638641 3.133365 14 H 2.323283 3.429708 3.985688 3.769405 2.462723 15 H 3.522910 3.444836 2.954311 2.496965 3.808986 16 H 3.343928 3.810016 3.450349 2.453905 3.105910 6 7 8 9 10 6 H 0.000000 7 H 2.442870 0.000000 8 H 4.282555 2.472129 0.000000 9 H 3.809319 3.857871 3.066358 0.000000 10 H 4.977450 4.283190 2.471827 1.811362 0.000000 11 C 2.420697 3.377936 3.957009 3.104497 3.760750 12 C 3.580442 3.950141 3.588679 2.461612 2.654506 13 H 2.586649 3.199375 4.051151 3.968832 4.348328 14 H 2.512885 4.140261 4.947617 3.599871 4.553295 15 H 4.324612 4.204077 3.449730 3.101323 2.612540 16 H 4.178847 4.805978 4.282672 2.356872 2.741684 11 12 13 14 15 11 C 0.000000 12 C 1.423400 0.000000 13 H 1.088523 2.146862 0.000000 14 H 1.085846 2.150437 1.806441 0.000000 15 H 2.167340 1.077552 2.445325 3.022463 0.000000 16 H 2.170163 1.074917 3.073336 2.473277 1.815821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317129 -1.342992 0.532057 2 6 0 0.858577 -1.140293 -0.255586 3 6 0 1.471194 0.089120 -0.311210 4 6 0 1.002385 1.179977 0.455122 5 1 0 -0.335203 -0.948385 1.544070 6 1 0 -0.811418 -2.305999 0.455776 7 1 0 1.186352 -1.949642 -0.904201 8 1 0 2.273289 0.267229 -1.028595 9 1 0 0.688304 1.042794 1.479167 10 1 0 1.334321 2.179277 0.225334 11 6 0 -1.590046 -0.132477 -0.271765 12 6 0 -1.094169 1.200381 -0.211244 13 1 0 -1.681932 -0.577847 -1.260747 14 1 0 -2.426786 -0.382879 0.373392 15 1 0 -0.854510 1.719215 -1.124750 16 1 0 -1.357279 1.833932 0.616303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481587 3.7882873 2.4264706 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4895337320 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998089 -0.000360 -0.003416 0.061697 Ang= -7.09 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) = 0.110331766191 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010133691 -0.005827247 -0.040118052 2 6 -0.002786785 0.000182422 0.001361884 3 6 0.002306025 -0.001075064 0.001334411 4 6 0.019329350 -0.008846783 -0.034828172 5 1 -0.000664790 -0.000974597 -0.000647307 6 1 0.000424996 -0.000497459 -0.000379462 7 1 -0.000369764 0.000582206 -0.000660375 8 1 0.000505191 0.000199927 -0.000732760 9 1 0.000744100 -0.000163923 -0.000595821 10 1 -0.000016506 -0.000471102 -0.000509797 11 6 0.010852450 0.008091481 0.039674547 12 6 -0.020396086 0.010678215 0.034637212 13 1 0.000729655 0.000283160 0.001278140 14 1 0.001048628 -0.001021113 0.000630336 15 1 -0.001115372 0.001009738 0.001161220 16 1 -0.000457400 -0.002149861 -0.001606004 ------------------------------------------------------------------- Cartesian Forces: Max 0.040118052 RMS 0.012021974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042534975 RMS 0.007862626 Search for a local minimum. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.90D-04 DEPred=-4.60D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.5102D+00 4.3557D-01 Trust test= 6.30D-01 RLast= 1.45D-01 DXMaxT set to 8.98D-01 ITU= 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01459 0.01599 0.01936 0.02316 Eigenvalues --- 0.02568 0.02787 0.04037 0.04248 0.05083 Eigenvalues --- 0.06598 0.12330 0.13488 0.14868 0.15282 Eigenvalues --- 0.15631 0.15848 0.16010 0.16133 0.16389 Eigenvalues --- 0.18115 0.18357 0.20417 0.26271 0.34024 Eigenvalues --- 0.34226 0.34792 0.35572 0.35709 0.35812 Eigenvalues --- 0.35854 0.35945 0.36110 0.37577 0.42692 Eigenvalues --- 0.44991 0.56544 0.60159 0.86775 1.96036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.91024199D-04 EMin= 7.92069982D-03 Quartic linear search produced a step of -0.26167. Iteration 1 RMS(Cart)= 0.01210322 RMS(Int)= 0.00014363 Iteration 2 RMS(Cart)= 0.00015227 RMS(Int)= 0.00003749 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003749 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70155 -0.00096 0.00108 -0.00281 -0.00175 2.69980 R2 2.05295 0.00077 -0.00002 0.00152 0.00150 2.05445 R3 2.05061 0.00040 -0.00051 0.00164 0.00114 2.05175 R4 3.65054 -0.04253 0.00000 0.00000 0.00000 3.65054 R5 2.59784 -0.00329 -0.00246 0.00387 0.00142 2.59926 R6 2.05554 0.00022 0.00019 -0.00024 -0.00006 2.05548 R7 2.67048 0.00082 0.00043 -0.00217 -0.00172 2.66876 R8 2.06121 -0.00011 0.00049 -0.00130 -0.00081 2.06040 R9 2.04067 0.00238 0.00000 0.00153 0.00151 2.04219 R10 2.03669 0.00012 -0.00015 0.00050 0.00035 2.03703 R11 4.15740 -0.03729 0.00000 0.00000 0.00000 4.15740 R12 4.45384 -0.00323 -0.00867 0.01976 0.01111 4.46496 R13 2.68984 0.00229 0.00169 -0.00363 -0.00196 2.68787 R14 2.05701 -0.00007 0.00005 0.00001 0.00006 2.05707 R15 2.05195 0.00137 -0.00024 0.00152 0.00128 2.05323 R16 2.03628 0.00062 -0.00092 0.00267 0.00175 2.03803 R17 2.03130 -0.00120 0.00024 0.00004 0.00027 2.03156 A1 2.06624 0.00032 -0.00155 0.00414 0.00258 2.06881 A2 2.05072 0.00097 -0.00042 0.00443 0.00400 2.05472 A3 1.96087 -0.00029 -0.00016 0.00024 0.00007 1.96094 A4 2.11248 0.00002 -0.00185 -0.00056 -0.00240 2.11008 A5 2.06105 0.00042 -0.00036 0.00337 0.00297 2.06402 A6 2.10250 -0.00056 0.00166 -0.00408 -0.00246 2.10004 A7 2.11830 0.00358 -0.00073 -0.00234 -0.00304 2.11526 A8 2.09479 -0.00233 0.00078 -0.00207 -0.00137 2.09343 A9 2.06527 -0.00128 -0.00039 0.00297 0.00249 2.06776 A10 2.10909 0.00331 -0.00138 -0.00019 -0.00159 2.10750 A11 2.09201 -0.00167 0.00057 0.00358 0.00412 2.09613 A12 1.99276 -0.00195 0.00024 0.00084 0.00109 1.99385 A13 1.43298 -0.00308 0.00712 0.00006 0.00715 1.44013 A14 2.03886 0.00168 -0.00050 0.00416 0.00364 2.04250 A15 2.04781 0.00043 -0.00034 0.00357 0.00321 2.05102 A16 1.96104 -0.00048 -0.00116 0.00320 0.00200 1.96305 A17 2.08553 0.00242 0.00210 0.00143 0.00349 2.08902 A18 2.09366 -0.00337 -0.00030 0.00712 0.00677 2.10044 A19 2.00790 0.00161 0.00253 -0.00282 -0.00032 2.00758 A20 1.44201 -0.01537 0.00069 -0.01708 -0.01630 1.42571 D1 -0.80062 0.00051 -0.00818 0.01179 0.00361 -0.79701 D2 2.46860 0.00159 -0.00374 0.02335 0.01962 2.48823 D3 3.03518 -0.00085 -0.00504 -0.00123 -0.00628 3.02890 D4 0.02122 0.00023 -0.00060 0.01034 0.00974 0.03096 D5 0.05358 0.00107 0.00860 -0.01787 -0.00929 0.04429 D6 -2.98088 0.00146 0.01208 -0.00205 0.00995 -2.97093 D7 3.06453 0.00004 0.00388 -0.02916 -0.02525 3.03928 D8 0.03006 0.00043 0.00735 -0.01334 -0.00601 0.02406 D9 0.72550 0.00142 0.00569 -0.00458 0.00107 0.72658 D10 -2.88316 0.00012 0.00437 0.00606 0.01039 -2.87277 D11 -2.52146 0.00097 0.00236 -0.02043 -0.01812 -2.53958 D12 0.15306 -0.00033 0.00104 -0.00980 -0.00880 0.14426 D13 -2.08589 -0.00328 -0.00712 -0.00413 -0.01136 -2.09726 D14 1.49801 -0.00202 -0.00598 -0.01491 -0.02099 1.47702 D15 0.71144 0.00211 -0.01117 0.02223 0.01100 0.72244 D16 0.02466 0.00017 0.00197 -0.02908 -0.02710 -0.00245 D17 2.68696 0.00216 0.01326 -0.01647 -0.00320 2.68376 D18 -2.38085 -0.00179 0.00507 -0.04489 -0.03982 -2.42067 D19 0.28145 0.00021 0.01637 -0.03227 -0.01592 0.26553 D20 1.64972 -0.00138 0.00110 -0.00587 -0.00469 1.64503 D21 -1.95087 0.00082 0.01185 0.00718 0.01905 -1.93182 Item Value Threshold Converged? Maximum Force 0.006527 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.041605 0.001800 NO RMS Displacement 0.012136 0.001200 NO Predicted change in Energy=-1.901917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878536 4.182369 0.648643 2 6 0 3.149232 5.380218 0.921376 3 6 0 1.775337 5.400427 0.858785 4 6 0 1.038675 4.229217 0.575869 5 1 0 3.537958 3.253153 1.098644 6 1 0 4.961469 4.248607 0.607420 7 1 0 3.706980 6.305742 1.045641 8 1 0 1.242042 6.349967 0.911309 9 1 0 1.312444 3.283244 1.020898 10 1 0 0.002567 4.298900 0.286720 11 6 0 3.410560 3.782859 -1.182527 12 6 0 2.002825 3.620944 -1.305730 13 1 0 3.853202 4.650089 -1.669283 14 1 0 4.028160 2.893833 -1.275980 15 1 0 1.428466 4.344849 -1.861780 16 1 0 1.560737 2.643203 -1.239920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428674 0.000000 3 C 2.439523 1.375469 0.000000 4 C 2.841180 2.428710 1.412248 0.000000 5 H 1.087169 2.169548 2.788395 2.733571 0.000000 6 H 1.085740 2.159471 3.397251 3.922969 1.805163 7 H 2.166968 1.087713 2.141438 3.413575 3.057724 8 H 3.423240 2.139600 1.090316 2.156724 3.859609 9 H 2.744418 2.789444 2.173250 1.080678 2.227075 10 H 3.894573 3.387261 2.164101 1.077952 3.775154 11 C 1.931785 2.654478 3.075294 2.986140 2.345326 12 C 2.766418 3.060931 2.811306 2.200000 2.876268 13 H 2.364780 2.782117 3.357329 3.624832 3.116444 14 H 2.320967 3.432637 3.989417 3.761598 2.451172 15 H 3.511619 3.432052 2.938714 2.471324 3.795506 16 H 3.362722 3.832202 3.471729 2.466796 3.122551 6 7 8 9 10 6 H 0.000000 7 H 2.448996 0.000000 8 H 4.282780 2.468992 0.000000 9 H 3.797141 3.856152 3.069488 0.000000 10 H 4.969516 4.280894 2.476547 1.812829 0.000000 11 C 2.413742 3.378984 3.959377 3.083307 3.746918 12 C 3.578782 3.954900 3.597447 2.450279 2.645100 13 H 2.563751 3.183296 4.045639 3.944716 4.333205 14 H 2.500735 4.139348 4.948894 3.578045 4.541106 15 H 4.311418 4.182084 3.427138 3.074133 2.579021 16 H 4.189865 4.821238 4.297610 2.362753 2.738586 11 12 13 14 15 11 C 0.000000 12 C 1.422362 0.000000 13 H 1.088555 2.148303 0.000000 14 H 1.086522 2.152106 1.808240 0.000000 15 H 2.169312 1.078479 2.451443 3.034307 0.000000 16 H 2.173466 1.075058 3.076904 2.480382 1.816535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275746 -1.351136 0.528331 2 6 0 0.897703 -1.116908 -0.252222 3 6 0 1.475074 0.130492 -0.302741 4 6 0 0.960594 1.205875 0.454428 5 1 0 -0.314185 -0.954891 1.539988 6 1 0 -0.750047 -2.324472 0.447795 7 1 0 1.244699 -1.909751 -0.911093 8 1 0 2.269316 0.333883 -1.021489 9 1 0 0.636386 1.058070 1.474678 10 1 0 1.254302 2.217474 0.225554 11 6 0 -1.584665 -0.176835 -0.271382 12 6 0 -1.134953 1.171364 -0.214519 13 1 0 -1.651593 -0.634814 -1.256638 14 1 0 -2.412258 -0.457572 0.374223 15 1 0 -0.877447 1.687501 -1.125788 16 1 0 -1.427205 1.807456 0.601400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573874 3.7836762 2.4229534 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5091022998 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000190 0.001694 -0.015008 Ang= 1.73 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) = 0.110081539646 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0052 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 -0.009585342 -0.006365585 -0.038164903 2 6 -0.002215239 -0.000470772 0.000224857 3 6 0.001906835 -0.001530682 -0.000550613 4 6 0.018279208 -0.009628173 -0.032910559 5 1 -0.000525684 -0.000472440 -0.000275146 6 1 0.000115126 -0.000242912 0.000124485 7 1 -0.000154312 0.000361511 -0.000036146 8 1 0.000235748 0.000223479 -0.000262468 9 1 0.000373912 0.000070069 -0.000412484 10 1 0.000028391 -0.000247310 0.000026329 11 6 0.010154447 0.008061324 0.037811744 12 6 -0.019230998 0.012474542 0.034629807 13 1 0.000450179 0.000039684 0.000484831 14 1 0.000636969 -0.000771852 0.000385414 15 1 -0.000378496 0.000316651 0.000217225 16 1 -0.000090744 -0.001817532 -0.001292374 ------------------------------------------------------------------- Cartesian Forces: Max 0.038164903 RMS 0.011584009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040069093 RMS 0.007362385 Search for a local minimum. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.50D-04 DEPred=-1.90D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 1.5102D+00 2.3614D-01 Trust test= 1.32D+00 RLast= 7.87D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01013 0.01659 0.02178 0.02355 Eigenvalues --- 0.02624 0.02916 0.04169 0.04375 0.05095 Eigenvalues --- 0.06749 0.11600 0.14251 0.15215 0.15458 Eigenvalues --- 0.15632 0.15950 0.15999 0.16312 0.16422 Eigenvalues --- 0.17584 0.18140 0.20420 0.26084 0.34065 Eigenvalues --- 0.34246 0.34306 0.35542 0.35728 0.35757 Eigenvalues --- 0.35828 0.35953 0.36101 0.36631 0.41076 Eigenvalues --- 0.45167 0.56074 0.58973 0.88430 1.87667 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.20410812D-04 EMin= 6.66124249D-03 Quartic linear search produced a step of 0.48889. Iteration 1 RMS(Cart)= 0.04394857 RMS(Int)= 0.00117644 Iteration 2 RMS(Cart)= 0.00228496 RMS(Int)= 0.00021316 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00021315 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021315 Iteration 1 RMS(Cart)= 0.00005253 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69980 -0.00109 -0.00085 -0.00401 -0.00480 2.69500 R2 2.05445 0.00045 0.00073 0.00191 0.00265 2.05710 R3 2.05175 0.00010 0.00056 0.00162 0.00218 2.05393 R4 3.65054 -0.04007 0.00000 0.00000 0.00000 3.65054 R5 2.59926 -0.00268 0.00069 -0.00519 -0.00457 2.59469 R6 2.05548 0.00022 -0.00003 -0.00050 -0.00053 2.05495 R7 2.66876 -0.00064 -0.00084 -0.00379 -0.00477 2.66400 R8 2.06040 0.00007 -0.00040 -0.00166 -0.00206 2.05834 R9 2.04219 0.00063 0.00074 0.00116 0.00197 2.04415 R10 2.03703 -0.00005 0.00017 -0.00013 0.00004 2.03707 R11 4.15740 -0.03631 0.00000 0.00000 0.00000 4.15740 R12 4.46496 -0.00329 0.00543 0.06369 0.06890 4.53385 R13 2.68787 0.00147 -0.00096 -0.00215 -0.00302 2.68486 R14 2.05707 0.00000 0.00003 0.00003 0.00006 2.05713 R15 2.05323 0.00096 0.00062 0.00280 0.00343 2.05666 R16 2.03803 0.00030 0.00086 0.00291 0.00376 2.04179 R17 2.03156 0.00047 0.00013 0.00544 0.00565 2.03721 A1 2.06881 -0.00011 0.00126 -0.00282 -0.00157 2.06725 A2 2.05472 0.00042 0.00196 0.00204 0.00398 2.05870 A3 1.96094 -0.00003 0.00003 -0.00027 -0.00025 1.96068 A4 2.11008 0.00010 -0.00117 -0.00368 -0.00511 2.10498 A5 2.06402 0.00018 0.00145 0.00545 0.00697 2.07099 A6 2.10004 -0.00031 -0.00120 -0.00146 -0.00257 2.09747 A7 2.11526 0.00193 -0.00149 -0.00463 -0.00655 2.10871 A8 2.09343 -0.00129 -0.00067 -0.00022 -0.00075 2.09268 A9 2.06776 -0.00062 0.00122 0.00555 0.00697 2.07473 A10 2.10750 0.00228 -0.00078 -0.00272 -0.00367 2.10383 A11 2.09613 -0.00090 0.00201 0.00742 0.00945 2.10557 A12 1.99385 -0.00136 0.00053 0.00583 0.00610 1.99994 A13 1.44013 -0.00610 0.00350 -0.02628 -0.02279 1.41734 A14 2.04250 0.00093 0.00178 -0.00031 0.00145 2.04395 A15 2.05102 0.00009 0.00157 -0.00091 0.00064 2.05166 A16 1.96305 -0.00028 0.00098 0.00239 0.00334 1.96639 A17 2.08902 0.00158 0.00171 -0.00021 0.00149 2.09051 A18 2.10044 -0.00261 0.00331 0.00033 0.00369 2.10412 A19 2.00758 0.00112 -0.00016 -0.00447 -0.00473 2.00285 A20 1.42571 -0.01132 -0.00797 -0.02608 -0.03483 1.39088 D1 -0.79701 0.00041 0.00176 0.01929 0.02097 -0.77604 D2 2.48823 0.00070 0.00959 0.01693 0.02661 2.51484 D3 3.02890 0.00001 -0.00307 0.02095 0.01780 3.04670 D4 0.03096 0.00029 0.00476 0.01859 0.02343 0.05439 D5 0.04429 0.00071 -0.00454 0.00001 -0.00440 0.03988 D6 -2.97093 0.00060 0.00486 -0.00697 -0.00185 -2.97278 D7 3.03928 0.00046 -0.01234 0.00298 -0.00935 3.02993 D8 0.02406 0.00036 -0.00294 -0.00400 -0.00679 0.01726 D9 0.72658 0.00036 0.00052 -0.03760 -0.03677 0.68981 D10 -2.87277 0.00005 0.00508 -0.00956 -0.00409 -2.87686 D11 -2.53958 0.00042 -0.00886 -0.03112 -0.03983 -2.57941 D12 0.14426 0.00010 -0.00430 -0.00308 -0.00715 0.13711 D13 -2.09726 -0.00058 -0.00556 -0.00344 -0.00832 -2.10557 D14 1.47702 -0.00033 -0.01026 -0.03050 -0.04015 1.43687 D15 0.72244 0.00054 0.00538 0.06378 0.06935 0.79179 D16 -0.00245 0.00015 -0.01325 -0.04051 -0.05385 -0.05630 D17 2.68376 0.00068 -0.00156 -0.05248 -0.05393 2.62984 D18 -2.42067 -0.00076 -0.01947 -0.04307 -0.06265 -2.48333 D19 0.26553 -0.00023 -0.00778 -0.05504 -0.06273 0.20281 D20 1.64503 -0.00103 -0.00229 -0.02815 -0.03083 1.61420 D21 -1.93182 -0.00035 0.00931 -0.03860 -0.02948 -1.96131 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.135595 0.001800 NO RMS Displacement 0.045056 0.001200 NO Predicted change in Energy=-2.027359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875329 4.196004 0.650267 2 6 0 3.142273 5.391384 0.910174 3 6 0 1.770270 5.395653 0.856714 4 6 0 1.054104 4.210715 0.591471 5 1 0 3.530610 3.267717 1.102411 6 1 0 4.959730 4.260735 0.615327 7 1 0 3.688252 6.326310 1.011792 8 1 0 1.228107 6.339369 0.900024 9 1 0 1.370236 3.269568 1.020913 10 1 0 0.014159 4.248595 0.310218 11 6 0 3.406818 3.760080 -1.172440 12 6 0 1.997606 3.648575 -1.314782 13 1 0 3.888789 4.607639 -1.656560 14 1 0 3.993901 2.846496 -1.244344 15 1 0 1.448953 4.416602 -1.840644 16 1 0 1.520055 2.682179 -1.300455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426133 0.000000 3 C 2.431677 1.373051 0.000000 4 C 2.821876 2.419918 1.409726 0.000000 5 H 1.088570 2.167424 2.772594 2.698775 0.000000 6 H 1.086893 2.160660 3.393960 3.906019 1.807130 7 H 2.168848 1.087431 2.137481 3.404578 3.063994 8 H 3.415285 2.136073 1.089227 2.157927 3.844155 9 H 2.696507 2.766673 2.169614 1.081719 2.161911 10 H 3.876472 3.383934 2.167562 1.077972 3.735655 11 C 1.931785 2.658650 3.077476 2.974848 2.330815 12 C 2.772533 3.049275 2.796312 2.200000 2.887556 13 H 2.343304 2.785618 3.380183 3.639592 3.087978 14 H 2.329117 3.441465 3.982109 3.724744 2.428853 15 H 3.484336 3.374097 2.887478 2.472545 3.783491 16 H 3.412375 3.854642 3.475476 2.476473 3.187311 6 7 8 9 10 6 H 0.000000 7 H 2.457731 0.000000 8 H 4.280979 2.462717 0.000000 9 H 3.745847 3.836268 3.075466 0.000000 10 H 4.954988 4.278792 2.488549 1.817286 0.000000 11 C 2.420393 3.381658 3.961644 3.032996 3.734577 12 C 3.588069 3.929567 3.569015 2.448001 2.633384 13 H 2.535494 3.180275 4.076056 3.911828 4.360033 14 H 2.528097 4.158447 4.944501 3.491990 4.496765 15 H 4.287382 4.098516 3.355155 3.083892 2.590959 16 H 4.241866 4.829830 4.278128 2.399212 2.704746 11 12 13 14 15 11 C 0.000000 12 C 1.420766 0.000000 13 H 1.088587 2.147833 0.000000 14 H 1.088335 2.152554 1.811794 0.000000 15 H 2.170427 1.080470 2.454217 3.049192 0.000000 16 H 2.176726 1.078045 3.073289 2.479932 1.817989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244748 -1.356627 0.520148 2 6 0 0.915873 -1.095623 -0.266422 3 6 0 1.469653 0.160350 -0.300011 4 6 0 0.933792 1.207007 0.477607 5 1 0 -0.285951 -0.957236 1.531965 6 1 0 -0.700008 -2.340762 0.445627 7 1 0 1.269942 -1.867470 -0.945681 8 1 0 2.254543 0.388638 -1.019905 9 1 0 0.585265 1.020793 1.484567 10 1 0 1.200652 2.232115 0.277703 11 6 0 -1.586467 -0.197661 -0.246912 12 6 0 -1.144116 1.152482 -0.243035 13 1 0 -1.671660 -0.688985 -1.214571 14 1 0 -2.394461 -0.464620 0.431581 15 1 0 -0.860124 1.626770 -1.171375 16 1 0 -1.462115 1.831191 0.531829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758512 3.7907292 2.4380065 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6615246992 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000728 0.000244 -0.008224 Ang= -0.95 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) = 0.109891939876 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0052 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 -0.007932795 -0.008537676 -0.035655396 2 6 0.001785509 0.000261239 0.000202626 3 6 -0.002128982 -0.000825618 -0.000342340 4 6 0.016457173 -0.009818347 -0.033841404 5 1 0.000022613 -0.000155847 0.000268338 6 1 -0.000651483 -0.000233919 -0.000318519 7 1 0.000470926 0.000255126 0.000237902 8 1 -0.000489596 0.000509285 -0.000142305 9 1 -0.000549507 0.000094595 -0.000237873 10 1 0.000067418 0.000018163 0.000902718 11 6 0.010418027 0.008584797 0.035247655 12 6 -0.018930433 0.010526549 0.033577634 13 1 0.000438124 -0.000185421 -0.000257451 14 1 0.000151911 0.000181833 0.000550196 15 1 0.000281888 -0.000412273 0.000415924 16 1 0.000589207 -0.000262485 -0.000607705 ------------------------------------------------------------------- Cartesian Forces: Max 0.035655396 RMS 0.011137475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037567342 RMS 0.006902552 Search for a local minimum. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.90D-04 DEPred=-2.03D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.5102D+00 5.5457D-01 Trust test= 9.35D-01 RLast= 1.85D-01 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00982 0.01693 0.02208 0.02405 Eigenvalues --- 0.02747 0.02949 0.04212 0.04329 0.05202 Eigenvalues --- 0.06752 0.11643 0.14128 0.15199 0.15498 Eigenvalues --- 0.15824 0.15928 0.16007 0.16259 0.16482 Eigenvalues --- 0.17468 0.18127 0.20473 0.26182 0.34054 Eigenvalues --- 0.34224 0.34567 0.35605 0.35729 0.35820 Eigenvalues --- 0.35924 0.36002 0.36439 0.37287 0.42818 Eigenvalues --- 0.45702 0.56589 0.59648 0.88932 1.87505 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04498181D-04 EMin= 5.34405414D-03 Quartic linear search produced a step of -0.04948. Iteration 1 RMS(Cart)= 0.01450855 RMS(Int)= 0.00010973 Iteration 2 RMS(Cart)= 0.00012148 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000852 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69500 0.00071 0.00024 -0.00139 -0.00115 2.69385 R2 2.05710 0.00024 -0.00013 0.00135 0.00122 2.05832 R3 2.05393 -0.00065 -0.00011 -0.00079 -0.00089 2.05303 R4 3.65054 -0.03757 0.00000 0.00000 0.00000 3.65054 R5 2.59469 0.00281 0.00023 0.00707 0.00729 2.60198 R6 2.05495 0.00048 0.00003 0.00094 0.00097 2.05592 R7 2.66400 -0.00017 0.00024 -0.00180 -0.00157 2.66243 R8 2.05834 0.00068 0.00010 0.00101 0.00111 2.05945 R9 2.04415 -0.00030 -0.00010 0.00031 0.00021 2.04437 R10 2.03707 -0.00030 0.00000 -0.00062 -0.00062 2.03645 R11 4.15740 -0.03455 0.00000 0.00000 0.00000 4.15740 R12 4.53385 -0.00379 -0.00341 0.02565 0.02224 4.55610 R13 2.68486 0.00190 0.00015 0.00090 0.00105 2.68591 R14 2.05713 0.00016 0.00000 0.00033 0.00033 2.05746 R15 2.05666 -0.00011 -0.00017 0.00082 0.00065 2.05730 R16 2.04179 -0.00064 -0.00019 -0.00007 -0.00025 2.04154 R17 2.03721 0.00033 -0.00028 0.00116 0.00089 2.03810 A1 2.06725 -0.00015 0.00008 -0.00054 -0.00046 2.06678 A2 2.05870 0.00042 -0.00020 0.00327 0.00307 2.06177 A3 1.96068 -0.00013 0.00001 -0.00108 -0.00107 1.95961 A4 2.10498 -0.00011 0.00025 -0.00056 -0.00031 2.10466 A5 2.07099 -0.00021 -0.00035 0.00075 0.00040 2.07140 A6 2.09747 0.00030 0.00013 -0.00060 -0.00047 2.09700 A7 2.10871 0.00003 0.00032 0.00140 0.00172 2.11042 A8 2.09268 0.00016 0.00004 -0.00126 -0.00122 2.09146 A9 2.07473 -0.00021 -0.00034 -0.00042 -0.00076 2.07396 A10 2.10383 0.00023 0.00018 -0.00238 -0.00222 2.10161 A11 2.10557 0.00009 -0.00047 -0.00049 -0.00098 2.10459 A12 1.99994 -0.00040 -0.00030 -0.00167 -0.00199 1.99795 A13 1.41734 -0.00715 0.00113 -0.00249 -0.00136 1.41598 A14 2.04395 0.00043 -0.00007 0.00539 0.00529 2.04924 A15 2.05166 0.00032 -0.00003 0.00238 0.00233 2.05399 A16 1.96639 -0.00039 -0.00017 0.00024 0.00004 1.96643 A17 2.09051 0.00028 -0.00007 0.00152 0.00144 2.09195 A18 2.10412 -0.00032 -0.00018 -0.00274 -0.00293 2.10120 A19 2.00285 -0.00002 0.00023 -0.00105 -0.00082 2.00203 A20 1.39088 -0.00806 0.00172 -0.01600 -0.01427 1.37660 D1 -0.77604 -0.00019 -0.00104 0.00078 -0.00026 -0.77630 D2 2.51484 -0.00010 -0.00132 0.00395 0.00263 2.51747 D3 3.04670 -0.00035 -0.00088 -0.00131 -0.00219 3.04451 D4 0.05439 -0.00026 -0.00116 0.00186 0.00070 0.05509 D5 0.03988 0.00007 0.00022 -0.00849 -0.00828 0.03161 D6 -2.97278 0.00024 0.00009 -0.00588 -0.00579 -2.97858 D7 3.02993 -0.00007 0.00046 -0.01160 -0.01114 3.01879 D8 0.01726 0.00010 0.00034 -0.00899 -0.00866 0.00861 D9 0.68981 0.00036 0.00182 -0.00522 -0.00340 0.68641 D10 -2.87686 0.00002 0.00020 -0.01803 -0.01783 -2.89469 D11 -2.57941 0.00021 0.00197 -0.00787 -0.00590 -2.58530 D12 0.13711 -0.00013 0.00035 -0.02068 -0.02032 0.11679 D13 -2.10557 0.00122 0.00041 0.00243 0.00285 -2.10273 D14 1.43687 0.00144 0.00199 0.01422 0.01620 1.45307 D15 0.79179 -0.00274 -0.00343 0.01674 0.01331 0.80510 D16 -0.05630 -0.00015 0.00266 -0.02312 -0.02044 -0.07674 D17 2.62984 -0.00031 0.00267 -0.02906 -0.02638 2.60345 D18 -2.48333 -0.00049 0.00310 -0.03429 -0.03120 -2.51453 D19 0.20281 -0.00065 0.00310 -0.04024 -0.03714 0.16566 D20 1.61420 -0.00043 0.00153 0.00333 0.00485 1.61906 D21 -1.96131 -0.00050 0.00146 -0.00166 -0.00020 -1.96151 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.043013 0.001800 NO RMS Displacement 0.014497 0.001200 NO Predicted change in Energy=-5.548017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.876774 4.199629 0.649007 2 6 0 3.140994 5.393215 0.906107 3 6 0 1.764941 5.392237 0.857511 4 6 0 1.050837 4.207371 0.590796 5 1 0 3.536415 3.272007 1.107332 6 1 0 4.960420 4.264901 0.607069 7 1 0 3.683821 6.331490 0.998839 8 1 0 1.220156 6.334965 0.904074 9 1 0 1.374498 3.265827 1.013998 10 1 0 0.005878 4.243887 0.329949 11 6 0 3.409284 3.753398 -1.171467 12 6 0 1.998738 3.655860 -1.316380 13 1 0 3.906147 4.592305 -1.655988 14 1 0 3.988386 2.833252 -1.227960 15 1 0 1.455523 4.436030 -1.829583 16 1 0 1.516378 2.691248 -1.323217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425525 0.000000 3 C 2.434261 1.376910 0.000000 4 C 2.826547 2.423716 1.408897 0.000000 5 H 1.089214 2.167111 2.774149 2.705515 0.000000 6 H 1.086419 2.161672 3.397748 3.910040 1.806624 7 H 2.168973 1.087943 2.141090 3.407490 3.064952 8 H 3.417944 2.139279 1.089814 2.157190 3.845527 9 H 2.695662 2.767296 2.167614 1.081832 2.163940 10 H 3.884276 3.388490 2.165949 1.077643 3.743470 11 C 1.931785 2.660318 3.083246 2.978915 2.332557 12 C 2.772265 3.043452 2.792036 2.200000 2.895889 13 H 2.338388 2.791281 3.397400 3.653629 3.084773 14 H 2.324316 3.438855 3.980112 3.718234 2.418754 15 H 3.473003 3.352762 2.868893 2.464608 3.782926 16 H 3.425835 3.861332 3.480330 2.485720 3.213316 6 7 8 9 10 6 H 0.000000 7 H 2.460483 0.000000 8 H 4.285201 2.465489 0.000000 9 H 3.744673 3.838162 3.074981 0.000000 10 H 4.962330 4.281678 2.485296 1.815941 0.000000 11 C 2.414715 3.381147 3.970470 3.025613 3.752066 12 C 3.583594 3.919023 3.565699 2.443861 2.650974 13 H 2.517958 3.181556 4.099430 3.911216 4.390608 14 H 2.522261 4.158012 4.946782 3.470721 4.503037 15 H 4.272102 4.069158 3.336799 3.076019 2.608059 16 H 4.250154 4.831264 4.280799 2.410984 2.724933 11 12 13 14 15 11 C 0.000000 12 C 1.421321 0.000000 13 H 1.088760 2.151853 0.000000 14 H 1.088678 2.154809 1.812247 0.000000 15 H 2.171700 1.080336 2.461729 3.057162 0.000000 16 H 2.175841 1.078514 3.071766 2.477914 1.817794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278197 -1.352114 0.518036 2 6 0 0.886892 -1.117237 -0.269062 3 6 0 1.474584 0.127649 -0.296636 4 6 0 0.963387 1.186848 0.479099 5 1 0 -0.306532 -0.957204 1.532743 6 1 0 -0.762443 -2.321481 0.439682 7 1 0 1.218339 -1.893296 -0.955717 8 1 0 2.267908 0.336872 -1.013963 9 1 0 0.602273 1.006011 1.482720 10 1 0 1.271944 2.202249 0.291839 11 6 0 -1.594775 -0.159215 -0.240522 12 6 0 -1.112100 1.177602 -0.250468 13 1 0 -1.704100 -0.659842 -1.201156 14 1 0 -2.398320 -0.401707 0.452828 15 1 0 -0.803165 1.631015 -1.181113 16 1 0 -1.424644 1.876188 0.509457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4711567 3.7892407 2.4355733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6272792550 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000308 0.000060 0.012321 Ang= 1.41 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) = 0.109849958132 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 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 -0.008332557 -0.008502920 -0.034670971 2 6 -0.001401056 0.000143849 -0.000153454 3 6 0.001271293 -0.000296716 -0.000456891 4 6 0.017099290 -0.009626539 -0.031865227 5 1 -0.000024441 0.000076231 0.000012886 6 1 -0.000394649 0.000010733 -0.000000692 7 1 0.000102858 -0.000078821 0.000371233 8 1 -0.000111767 0.000270306 -0.000182145 9 1 -0.000571002 -0.000127179 -0.000364009 10 1 0.000191788 -0.000138776 -0.000046344 11 6 0.009296608 0.008580726 0.035269851 12 6 -0.017716828 0.010066784 0.032318771 13 1 -0.000052421 -0.000304504 -0.000349612 14 1 -0.000205164 0.000234777 0.000005762 15 1 0.000431956 -0.000414321 0.000087486 16 1 0.000416091 0.000106370 0.000023355 ------------------------------------------------------------------- Cartesian Forces: Max 0.035269851 RMS 0.010814494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036299428 RMS 0.006745643 Search for a local minimum. Step number 17 out of a maximum of 68 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 12 13 14 15 16 17 DE= -4.20D-05 DEPred=-5.55D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 1.5102D+00 2.2974D-01 Trust test= 7.57D-01 RLast= 7.66D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00499 0.01014 0.01809 0.02313 0.02445 Eigenvalues --- 0.02771 0.02948 0.04094 0.04484 0.05022 Eigenvalues --- 0.07231 0.11679 0.14184 0.15195 0.15586 Eigenvalues --- 0.15739 0.15914 0.16005 0.16354 0.16864 Eigenvalues --- 0.17176 0.18989 0.20512 0.26484 0.33887 Eigenvalues --- 0.34257 0.34722 0.35593 0.35737 0.35864 Eigenvalues --- 0.35971 0.36051 0.36658 0.37345 0.44357 Eigenvalues --- 0.47486 0.56317 0.58833 0.88688 1.89047 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-9.57328668D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82224 0.17776 Iteration 1 RMS(Cart)= 0.00507651 RMS(Int)= 0.00001459 Iteration 2 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69385 0.00012 0.00020 0.00049 0.00070 2.69455 R2 2.05832 -0.00005 -0.00022 0.00060 0.00039 2.05870 R3 2.05303 -0.00039 0.00016 -0.00104 -0.00088 2.05216 R4 3.65054 -0.03630 0.00000 0.00000 0.00000 3.65054 R5 2.60198 -0.00127 -0.00130 -0.00074 -0.00203 2.59995 R6 2.05592 0.00001 -0.00017 0.00031 0.00014 2.05605 R7 2.66243 -0.00021 0.00028 -0.00016 0.00012 2.66255 R8 2.05945 0.00028 -0.00020 0.00102 0.00082 2.06027 R9 2.04437 -0.00054 -0.00004 -0.00075 -0.00079 2.04358 R10 2.03645 -0.00018 0.00011 -0.00044 -0.00033 2.03612 R11 4.15740 -0.03431 0.00000 0.00000 0.00000 4.15740 R12 4.55610 -0.00371 -0.00395 0.01284 0.00889 4.56499 R13 2.68591 0.00033 -0.00019 0.00165 0.00146 2.68737 R14 2.05746 -0.00010 -0.00006 -0.00016 -0.00021 2.05724 R15 2.05730 -0.00031 -0.00012 -0.00028 -0.00039 2.05691 R16 2.04154 -0.00056 0.00005 -0.00148 -0.00143 2.04011 R17 2.03810 0.00007 -0.00016 0.00027 0.00011 2.03821 A1 2.06678 -0.00008 0.00008 -0.00100 -0.00091 2.06587 A2 2.06177 -0.00001 -0.00055 0.00140 0.00085 2.06263 A3 1.95961 0.00006 0.00019 0.00018 0.00037 1.95998 A4 2.10466 -0.00020 0.00006 -0.00079 -0.00074 2.10393 A5 2.07140 -0.00004 -0.00007 -0.00018 -0.00025 2.07114 A6 2.09700 0.00023 0.00008 0.00122 0.00130 2.09830 A7 2.11042 -0.00025 -0.00031 0.00098 0.00068 2.11110 A8 2.09146 0.00006 0.00022 -0.00032 -0.00010 2.09136 A9 2.07396 0.00018 0.00014 -0.00076 -0.00063 2.07334 A10 2.10161 0.00056 0.00039 0.00439 0.00478 2.10639 A11 2.10459 0.00007 0.00017 -0.00002 0.00015 2.10474 A12 1.99795 -0.00049 0.00035 -0.00197 -0.00162 1.99633 A13 1.41598 -0.00741 0.00024 -0.00313 -0.00288 1.41310 A14 2.04924 -0.00015 -0.00094 -0.00025 -0.00119 2.04805 A15 2.05399 -0.00011 -0.00041 -0.00101 -0.00143 2.05256 A16 1.96643 -0.00001 -0.00001 -0.00127 -0.00127 1.96516 A17 2.09195 0.00011 -0.00026 0.00082 0.00057 2.09252 A18 2.10120 -0.00004 0.00052 -0.00258 -0.00206 2.09913 A19 2.00203 -0.00003 0.00015 0.00021 0.00035 2.00238 A20 1.37660 -0.00751 0.00254 -0.00413 -0.00158 1.37502 D1 -0.77630 -0.00006 0.00005 -0.00115 -0.00111 -0.77741 D2 2.51747 0.00001 -0.00047 -0.00309 -0.00355 2.51392 D3 3.04451 -0.00004 0.00039 -0.00211 -0.00172 3.04279 D4 0.05509 0.00003 -0.00013 -0.00404 -0.00416 0.05093 D5 0.03161 0.00042 0.00147 0.00413 0.00560 0.03720 D6 -2.97858 0.00046 0.00103 0.00509 0.00612 -2.97246 D7 3.01879 0.00033 0.00198 0.00596 0.00794 3.02673 D8 0.00861 0.00037 0.00154 0.00692 0.00846 0.01707 D9 0.68641 0.00016 0.00060 -0.00835 -0.00775 0.67866 D10 -2.89469 0.00042 0.00317 -0.00248 0.00069 -2.89400 D11 -2.58530 0.00011 0.00105 -0.00927 -0.00822 -2.59353 D12 0.11679 0.00036 0.00361 -0.00340 0.00022 0.11700 D13 -2.10273 0.00090 -0.00051 0.00400 0.00348 -2.09924 D14 1.45307 0.00054 -0.00288 -0.00188 -0.00477 1.44830 D15 0.80510 -0.00332 -0.00237 0.00283 0.00046 0.80556 D16 -0.07674 -0.00046 0.00363 -0.01027 -0.00664 -0.08338 D17 2.60345 -0.00035 0.00469 -0.01405 -0.00936 2.59409 D18 -2.51453 -0.00006 0.00555 -0.00618 -0.00064 -2.51517 D19 0.16566 0.00005 0.00660 -0.00996 -0.00336 0.16230 D20 1.61906 -0.00109 -0.00086 -0.00245 -0.00331 1.61575 D21 -1.96151 -0.00095 0.00004 -0.00584 -0.00581 -1.96731 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.018148 0.001800 NO RMS Displacement 0.005089 0.001200 NO Predicted change in Energy=-1.655733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878126 4.200620 0.650290 2 6 0 3.140874 5.394097 0.905715 3 6 0 1.765975 5.391020 0.855094 4 6 0 1.052958 4.204002 0.594776 5 1 0 3.537681 3.273532 1.110114 6 1 0 4.961281 4.266076 0.607987 7 1 0 3.683331 6.332432 1.000832 8 1 0 1.219795 6.333771 0.894470 9 1 0 1.376680 3.262076 1.016009 10 1 0 0.008660 4.238096 0.331680 11 6 0 3.407691 3.753535 -1.169215 12 6 0 1.996353 3.660432 -1.316908 13 1 0 3.907544 4.588530 -1.657150 14 1 0 3.982643 2.831041 -1.225791 15 1 0 1.456269 4.442228 -1.829347 16 1 0 1.513327 2.696133 -1.328470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425893 0.000000 3 C 2.433141 1.375833 0.000000 4 C 2.825715 2.423303 1.408960 0.000000 5 H 1.089418 2.167032 2.772676 2.702812 0.000000 6 H 1.085955 2.162164 3.396548 3.908838 1.806630 7 H 2.169205 1.088017 2.140969 3.407925 3.064315 8 H 3.417116 2.138611 1.090249 2.157212 3.845017 9 H 2.696636 2.769487 2.170218 1.081415 2.163079 10 H 3.882742 3.387716 2.165953 1.077470 3.740365 11 C 1.931785 2.658566 3.078053 2.976466 2.332947 12 C 2.775381 3.042298 2.786683 2.200000 2.901004 13 H 2.340004 2.793743 3.397304 3.656185 3.086060 14 H 2.325156 3.438190 3.974568 3.712484 2.418728 15 H 3.474531 3.350300 2.863973 2.468964 3.786629 16 H 3.430925 3.862577 3.477671 2.486863 3.221505 6 7 8 9 10 6 H 0.000000 7 H 2.461161 0.000000 8 H 4.284408 2.465831 0.000000 9 H 3.744845 3.840307 3.078100 0.000000 10 H 4.960402 4.282197 2.485042 1.814497 0.000000 11 C 2.415531 3.381685 3.962739 3.023532 3.747119 12 C 3.586478 3.918852 3.555275 2.446464 2.646217 13 H 2.518965 3.186901 4.096416 3.912868 4.390848 14 H 2.525827 4.160190 4.939429 3.464463 4.494226 15 H 4.272790 4.067258 3.324610 3.081419 2.609077 16 H 4.254759 4.832932 4.273176 2.415688 2.719885 11 12 13 14 15 11 C 0.000000 12 C 1.422096 0.000000 13 H 1.088646 2.151693 0.000000 14 H 1.088470 2.154423 1.811209 0.000000 15 H 2.172123 1.079579 2.461667 3.056595 0.000000 16 H 2.175333 1.078573 3.069441 2.475129 1.817411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272631 -1.354948 0.517638 2 6 0 0.890403 -1.113766 -0.271257 3 6 0 1.470627 0.133438 -0.298411 4 6 0 0.959237 1.187889 0.483754 5 1 0 -0.300122 -0.961127 1.533011 6 1 0 -0.753492 -2.325452 0.438942 7 1 0 1.225880 -1.888940 -0.957072 8 1 0 2.258184 0.349502 -1.020709 9 1 0 0.597950 1.006164 1.486703 10 1 0 1.260886 2.205306 0.297176 11 6 0 -1.592443 -0.163845 -0.238116 12 6 0 -1.113636 1.175138 -0.253155 13 1 0 -1.706699 -0.664871 -1.197839 14 1 0 -2.394043 -0.405023 0.457611 15 1 0 -0.807025 1.626465 -1.184704 16 1 0 -1.430865 1.874535 0.504161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4661348 3.7950148 2.4390395 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6433845271 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000356 -0.000231 -0.001644 Ang= -0.19 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) = 0.109829896321 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0052 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 -0.008859422 -0.008663605 -0.034999935 2 6 -0.000350956 0.000120510 0.000042533 3 6 0.000240228 -0.000108561 -0.000083845 4 6 0.016900184 -0.009475965 -0.033141529 5 1 0.000057769 0.000113728 -0.000040603 6 1 -0.000236659 0.000044161 -0.000022197 7 1 0.000064423 -0.000071848 0.000186942 8 1 -0.000079267 0.000099560 -0.000009629 9 1 -0.000344126 -0.000014894 -0.000105329 10 1 -0.000031637 -0.000028508 0.000156307 11 6 0.009225469 0.008536340 0.035029102 12 6 -0.017063296 0.009475683 0.032956559 13 1 -0.000003546 -0.000154563 -0.000175668 14 1 -0.000112589 0.000128881 0.000085221 15 1 0.000282011 -0.000152011 0.000047325 16 1 0.000311413 0.000151094 0.000074747 ------------------------------------------------------------------- Cartesian Forces: Max 0.035029102 RMS 0.010902255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036744829 RMS 0.006762930 Search for a local minimum. Step number 18 out of a maximum of 68 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 12 13 14 15 16 17 18 DE= -2.01D-05 DEPred=-1.66D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.5102D+00 8.1069D-02 Trust test= 1.21D+00 RLast= 2.70D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00538 0.01053 0.01699 0.02239 0.02431 Eigenvalues --- 0.02768 0.02913 0.03956 0.04733 0.05073 Eigenvalues --- 0.06980 0.12109 0.13721 0.14414 0.15391 Eigenvalues --- 0.15721 0.15909 0.15996 0.16220 0.16397 Eigenvalues --- 0.17392 0.18176 0.20903 0.27323 0.33173 Eigenvalues --- 0.34236 0.34775 0.35370 0.35638 0.35737 Eigenvalues --- 0.35951 0.36033 0.36466 0.37078 0.44056 Eigenvalues --- 0.46260 0.56370 0.58778 0.89239 1.93142 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-8.74726188D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32980 -0.26478 -0.06502 Iteration 1 RMS(Cart)= 0.00428863 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69455 0.00004 0.00015 0.00043 0.00059 2.69514 R2 2.05870 -0.00013 0.00021 -0.00032 -0.00011 2.05859 R3 2.05216 -0.00023 -0.00035 -0.00066 -0.00101 2.05115 R4 3.65054 -0.03674 0.00000 0.00000 0.00000 3.65054 R5 2.59995 -0.00038 -0.00020 -0.00129 -0.00149 2.59846 R6 2.05605 -0.00001 0.00011 -0.00014 -0.00004 2.05602 R7 2.66255 -0.00014 -0.00006 0.00013 0.00006 2.66261 R8 2.06027 0.00013 0.00034 0.00036 0.00071 2.06098 R9 2.04358 -0.00008 -0.00025 -0.00043 -0.00067 2.04291 R10 2.03612 -0.00001 -0.00015 0.00008 -0.00007 2.03606 R11 4.15740 -0.03412 0.00000 0.00000 0.00000 4.15740 R12 4.56499 -0.00399 0.00438 -0.00365 0.00074 4.56572 R13 2.68737 0.00019 0.00055 0.00044 0.00099 2.68836 R14 2.05724 -0.00004 -0.00005 -0.00018 -0.00023 2.05701 R15 2.05691 -0.00017 -0.00009 -0.00058 -0.00066 2.05625 R16 2.04011 -0.00027 -0.00049 -0.00098 -0.00147 2.03864 R17 2.03821 -0.00005 0.00009 -0.00028 -0.00018 2.03803 A1 2.06587 0.00004 -0.00033 -0.00062 -0.00095 2.06492 A2 2.06263 -0.00008 0.00048 -0.00075 -0.00027 2.06236 A3 1.95998 0.00003 0.00005 0.00016 0.00021 1.96019 A4 2.10393 -0.00025 -0.00026 0.00035 0.00009 2.10401 A5 2.07114 0.00001 -0.00006 -0.00067 -0.00073 2.07042 A6 2.09830 0.00021 0.00040 0.00071 0.00111 2.09941 A7 2.11110 -0.00025 0.00033 0.00066 0.00099 2.11210 A8 2.09136 0.00008 -0.00011 0.00001 -0.00010 2.09125 A9 2.07334 0.00015 -0.00026 -0.00050 -0.00076 2.07258 A10 2.10639 0.00020 0.00143 0.00044 0.00186 2.10825 A11 2.10474 0.00004 -0.00001 -0.00093 -0.00095 2.10379 A12 1.99633 -0.00033 -0.00066 -0.00150 -0.00217 1.99416 A13 1.41310 -0.00702 -0.00104 0.00075 -0.00028 1.41282 A14 2.04805 -0.00004 -0.00005 -0.00043 -0.00049 2.04757 A15 2.05256 -0.00004 -0.00032 -0.00033 -0.00066 2.05190 A16 1.96516 -0.00001 -0.00042 -0.00064 -0.00106 1.96409 A17 2.09252 0.00006 0.00028 -0.00062 -0.00034 2.09218 A18 2.09913 -0.00021 -0.00087 -0.00135 -0.00222 2.09691 A19 2.00238 0.00014 0.00006 0.00097 0.00103 2.00341 A20 1.37502 -0.00798 -0.00145 0.00152 0.00007 1.37509 D1 -0.77741 -0.00012 -0.00038 -0.00373 -0.00412 -0.78153 D2 2.51392 0.00006 -0.00100 -0.00682 -0.00781 2.50610 D3 3.04279 -0.00012 -0.00071 -0.00197 -0.00268 3.04012 D4 0.05093 0.00006 -0.00133 -0.00505 -0.00637 0.04456 D5 0.03720 0.00040 0.00131 0.00011 0.00142 0.03863 D6 -2.97246 0.00047 0.00164 -0.00136 0.00029 -2.97217 D7 3.02673 0.00019 0.00190 0.00313 0.00502 3.03176 D8 0.01707 0.00027 0.00223 0.00166 0.00389 0.02096 D9 0.67866 0.00061 -0.00278 0.00260 -0.00018 0.67848 D10 -2.89400 0.00026 -0.00093 -0.00316 -0.00409 -2.89809 D11 -2.59353 0.00053 -0.00310 0.00409 0.00099 -2.59254 D12 0.11700 0.00018 -0.00125 -0.00167 -0.00292 0.11408 D13 -2.09924 0.00046 0.00133 -0.00137 -0.00003 -2.09927 D14 1.44830 0.00071 -0.00052 0.00396 0.00345 1.45174 D15 0.80556 -0.00249 0.00102 -0.00143 -0.00041 0.80515 D16 -0.08338 -0.00022 -0.00352 -0.00002 -0.00354 -0.08692 D17 2.59409 -0.00019 -0.00480 -0.00222 -0.00702 2.58707 D18 -2.51517 -0.00009 -0.00224 0.00220 -0.00004 -2.51520 D19 0.16230 -0.00006 -0.00352 0.00001 -0.00352 0.15878 D20 1.61575 -0.00057 -0.00078 -0.00025 -0.00103 1.61472 D21 -1.96731 -0.00056 -0.00193 -0.00271 -0.00463 -1.97195 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.013312 0.001800 NO RMS Displacement 0.004289 0.001200 NO Predicted change in Energy=-6.064644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.879102 4.203055 0.649210 2 6 0 3.139893 5.395295 0.906493 3 6 0 1.765803 5.390443 0.855504 4 6 0 1.053183 4.203246 0.594740 5 1 0 3.541363 3.275987 1.110924 6 1 0 4.961497 4.270857 0.604906 7 1 0 3.681962 6.333301 1.006714 8 1 0 1.218254 6.332783 0.896079 9 1 0 1.375620 3.260646 1.014536 10 1 0 0.008021 4.237852 0.335310 11 6 0 3.407664 3.751006 -1.168809 12 6 0 1.995686 3.662304 -1.318130 13 1 0 3.910819 4.581486 -1.660763 14 1 0 3.978793 2.826401 -1.222833 15 1 0 1.459571 4.444475 -1.832523 16 1 0 1.511958 2.698485 -1.331272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426204 0.000000 3 C 2.432792 1.375045 0.000000 4 C 2.826444 2.423330 1.408993 0.000000 5 H 1.089359 2.166665 2.772865 2.705050 0.000000 6 H 1.085421 2.161840 3.395399 3.908912 1.806267 7 H 2.169014 1.087998 2.140914 3.408421 3.062319 8 H 3.417132 2.138151 1.090624 2.157076 3.845386 9 H 2.699819 2.771473 2.171076 1.081060 2.167941 10 H 3.883942 3.387410 2.165379 1.077434 3.743162 11 C 1.931785 2.661252 3.079172 2.976274 2.332531 12 C 2.776705 3.043257 2.786394 2.200000 2.904937 13 H 2.340981 2.801324 3.403984 3.660115 3.085948 14 H 2.325868 3.440493 3.973805 3.709241 2.416587 15 H 3.474394 3.351082 2.866029 2.472842 3.789869 16 H 3.433571 3.864006 3.477508 2.486825 3.227431 6 7 8 9 10 6 H 0.000000 7 H 2.460149 0.000000 8 H 4.283478 2.466191 0.000000 9 H 3.747911 3.841938 3.078445 0.000000 10 H 4.960917 4.282468 2.483518 1.812900 0.000000 11 C 2.414686 3.387681 3.965205 3.022690 3.749262 12 C 3.586703 3.922072 3.555078 2.446864 2.648760 13 H 2.516679 3.199479 4.105410 3.915237 4.397070 14 H 2.528397 4.166213 4.940150 3.459899 4.492998 15 H 4.270210 4.070375 3.327042 3.084517 2.617096 16 H 4.256813 4.836009 4.272642 2.416077 2.721943 11 12 13 14 15 11 C 0.000000 12 C 1.422619 0.000000 13 H 1.088522 2.151750 0.000000 14 H 1.088119 2.154189 1.810173 0.000000 15 H 2.171747 1.078801 2.461076 3.055547 0.000000 16 H 2.174373 1.078477 3.067375 2.472529 1.817272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268220 -1.356939 0.515430 2 6 0 0.895385 -1.110772 -0.271643 3 6 0 1.470115 0.138125 -0.297867 4 6 0 0.955024 1.190900 0.484187 5 1 0 -0.296563 -0.966206 1.531908 6 1 0 -0.745864 -2.328197 0.433858 7 1 0 1.236733 -1.886330 -0.954087 8 1 0 2.258061 0.357491 -1.019310 9 1 0 0.593727 1.009984 1.486896 10 1 0 1.256714 2.208571 0.299275 11 6 0 -1.593131 -0.168315 -0.235288 12 6 0 -1.116976 1.172107 -0.255044 13 1 0 -1.712835 -0.670089 -1.193815 14 1 0 -2.391451 -0.408839 0.463881 15 1 0 -0.814946 1.621342 -1.188199 16 1 0 -1.436756 1.871640 0.500937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4659468 3.7930618 2.4372042 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6287049442 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 -0.000077 -0.001587 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) = 0.109822888134 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0052 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 -0.009175587 -0.008983341 -0.035342465 2 6 0.000177282 0.000081212 0.000081480 3 6 -0.000201791 0.000209873 0.000038046 4 6 0.016741180 -0.009583151 -0.033542739 5 1 0.000042521 0.000054782 -0.000039951 6 1 0.000036263 0.000055543 0.000001791 7 1 0.000028320 -0.000005001 0.000027124 8 1 -0.000023414 -0.000010183 0.000013122 9 1 -0.000134077 -0.000067863 -0.000008111 10 1 -0.000064132 -0.000017661 -0.000051009 11 6 0.009198605 0.008903753 0.035256348 12 6 -0.016782020 0.009170824 0.033413353 13 1 0.000009058 -0.000020401 -0.000081324 14 1 -0.000015352 -0.000035210 0.000128553 15 1 0.000029998 0.000122233 0.000015603 16 1 0.000133146 0.000124593 0.000090177 ------------------------------------------------------------------- Cartesian Forces: Max 0.035342465 RMS 0.010992944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037189279 RMS 0.006858449 Search for a local minimum. Step number 19 out of a maximum of 68 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 12 13 14 15 16 17 18 19 DE= -7.01D-06 DEPred=-6.06D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.5102D+00 5.4785D-02 Trust test= 1.16D+00 RLast= 1.83D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00544 0.01026 0.01562 0.02192 0.02445 Eigenvalues --- 0.02709 0.03115 0.04163 0.04562 0.05105 Eigenvalues --- 0.06988 0.11840 0.12453 0.14258 0.15489 Eigenvalues --- 0.15707 0.15948 0.15998 0.16164 0.16432 Eigenvalues --- 0.17327 0.18012 0.20879 0.26925 0.33688 Eigenvalues --- 0.34239 0.34830 0.35110 0.35727 0.35814 Eigenvalues --- 0.35934 0.36033 0.36386 0.37422 0.43750 Eigenvalues --- 0.47013 0.56528 0.59153 0.90414 1.95047 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-8.70955092D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17029 -0.14574 -0.01783 -0.00672 Iteration 1 RMS(Cart)= 0.00162735 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69514 0.00020 0.00011 0.00024 0.00035 2.69548 R2 2.05859 -0.00008 0.00000 -0.00018 -0.00018 2.05841 R3 2.05115 0.00004 -0.00020 0.00008 -0.00012 2.05103 R4 3.65054 -0.03719 0.00000 0.00000 0.00000 3.65054 R5 2.59846 0.00017 -0.00025 0.00054 0.00029 2.59875 R6 2.05602 0.00001 0.00000 0.00004 0.00005 2.05607 R7 2.66261 0.00003 0.00000 0.00021 0.00022 2.66283 R8 2.06098 0.00000 0.00015 0.00006 0.00021 2.06119 R9 2.04291 0.00005 -0.00013 -0.00008 -0.00021 2.04270 R10 2.03606 0.00007 -0.00002 0.00022 0.00020 2.03625 R11 4.15740 -0.03469 0.00000 0.00000 0.00000 4.15740 R12 4.56572 -0.00389 0.00049 -0.00170 -0.00121 4.56452 R13 2.68836 0.00016 0.00021 0.00017 0.00038 2.68875 R14 2.05701 0.00003 -0.00004 0.00003 -0.00001 2.05700 R15 2.05625 0.00002 -0.00012 0.00005 -0.00007 2.05618 R16 2.03864 0.00007 -0.00029 0.00012 -0.00017 2.03847 R17 2.03803 0.00006 -0.00002 -0.00029 -0.00031 2.03772 A1 2.06492 0.00006 -0.00019 0.00009 -0.00009 2.06483 A2 2.06236 -0.00009 0.00000 -0.00074 -0.00075 2.06161 A3 1.96019 0.00002 0.00004 0.00000 0.00004 1.96023 A4 2.10401 -0.00022 -0.00001 0.00016 0.00015 2.10417 A5 2.07042 0.00005 -0.00013 -0.00032 -0.00044 2.06997 A6 2.09941 0.00014 0.00022 0.00012 0.00034 2.09975 A7 2.11210 -0.00046 0.00020 -0.00004 0.00016 2.11226 A8 2.09125 0.00020 -0.00003 0.00014 0.00011 2.09136 A9 2.07258 0.00024 -0.00015 -0.00014 -0.00029 2.07229 A10 2.10825 -0.00005 0.00042 0.00077 0.00119 2.10944 A11 2.10379 0.00018 -0.00017 -0.00001 -0.00017 2.10362 A12 1.99416 -0.00014 -0.00042 -0.00052 -0.00095 1.99322 A13 1.41282 -0.00723 -0.00013 0.00037 0.00025 1.41307 A14 2.04757 -0.00001 -0.00008 0.00021 0.00013 2.04770 A15 2.05190 0.00000 -0.00013 0.00001 -0.00012 2.05178 A16 1.96409 0.00003 -0.00021 0.00011 -0.00010 1.96399 A17 2.09218 -0.00003 -0.00003 -0.00021 -0.00024 2.09193 A18 2.09691 0.00014 -0.00045 -0.00010 -0.00055 2.09636 A19 2.00341 -0.00002 0.00018 0.00067 0.00085 2.00426 A20 1.37509 -0.00804 -0.00012 0.00113 0.00102 1.37611 D1 -0.78153 -0.00010 -0.00073 -0.00198 -0.00271 -0.78424 D2 2.50610 0.00009 -0.00140 -0.00173 -0.00313 2.50297 D3 3.04012 -0.00010 -0.00051 -0.00100 -0.00152 3.03860 D4 0.04456 0.00010 -0.00118 -0.00075 -0.00193 0.04263 D5 0.03863 0.00024 0.00032 0.00108 0.00140 0.04003 D6 -2.97217 0.00039 0.00016 0.00143 0.00159 -2.97059 D7 3.03176 0.00004 0.00098 0.00078 0.00176 3.03351 D8 0.02096 0.00018 0.00081 0.00113 0.00194 0.02290 D9 0.67848 0.00047 -0.00024 0.00130 0.00106 0.67954 D10 -2.89809 0.00039 -0.00080 0.00181 0.00101 -2.89708 D11 -2.59254 0.00033 -0.00007 0.00098 0.00090 -2.59163 D12 0.11408 0.00025 -0.00063 0.00148 0.00086 0.11494 D13 -2.09927 0.00062 0.00010 -0.00047 -0.00037 -2.09965 D14 1.45174 0.00062 0.00058 -0.00105 -0.00047 1.45128 D15 0.80515 -0.00272 0.00003 -0.00192 -0.00189 0.80327 D16 -0.08692 -0.00019 -0.00090 -0.00113 -0.00203 -0.08895 D17 2.58707 0.00003 -0.00160 -0.00007 -0.00167 2.58540 D18 -2.51520 -0.00022 -0.00023 -0.00163 -0.00187 -2.51707 D19 0.15878 0.00000 -0.00093 -0.00058 -0.00151 0.15728 D20 1.61472 -0.00054 -0.00022 0.00067 0.00045 1.61516 D21 -1.97195 -0.00033 -0.00093 0.00147 0.00054 -1.97141 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006088 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-1.252054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.879656 4.203652 0.648464 2 6 0 3.139937 5.395406 0.907547 3 6 0 1.765714 5.390490 0.856030 4 6 0 1.053010 4.203358 0.594584 5 1 0 3.543426 3.276310 1.110502 6 1 0 4.961869 4.272865 0.603449 7 1 0 3.682186 6.333104 1.009935 8 1 0 1.217939 6.332828 0.896540 9 1 0 1.373630 3.260247 1.014338 10 1 0 0.008072 4.238410 0.333884 11 6 0 3.407539 3.750629 -1.169136 12 6 0 1.995325 3.662185 -1.318313 13 1 0 3.911185 4.579723 -1.662906 14 1 0 3.978157 2.825639 -1.221224 15 1 0 1.459599 4.444408 -1.832846 16 1 0 1.511945 2.698366 -1.330763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426389 0.000000 3 C 2.433192 1.375198 0.000000 4 C 2.827160 2.423673 1.409107 0.000000 5 H 1.089263 2.166694 2.773946 2.706984 0.000000 6 H 1.085358 2.161483 3.395334 3.909487 1.806158 7 H 2.168922 1.088023 2.141279 3.408945 3.061594 8 H 3.417553 2.138448 1.090733 2.157087 3.846553 9 H 2.702600 2.773112 2.171802 1.080948 2.171985 10 H 3.884499 3.387670 2.165463 1.077538 3.745330 11 C 1.931785 2.662614 3.079940 2.976487 2.332422 12 C 2.777068 3.044445 2.787028 2.200000 2.905970 13 H 2.341977 2.804887 3.406674 3.661568 3.086410 14 H 2.324727 3.440636 3.973455 3.708335 2.414341 15 H 3.474412 3.352266 2.866850 2.473021 3.790790 16 H 3.433553 3.864507 3.477642 2.486480 3.228113 6 7 8 9 10 6 H 0.000000 7 H 2.459147 0.000000 8 H 4.283266 2.466855 0.000000 9 H 3.750958 3.843423 3.078777 0.000000 10 H 4.961246 4.282978 2.483334 1.812338 0.000000 11 C 2.414690 3.390127 3.965995 3.024040 3.748783 12 C 3.586989 3.924290 3.555593 2.447308 2.647822 13 H 2.516836 3.204819 4.108250 3.917631 4.397494 14 H 2.528158 4.167491 4.940051 3.459795 4.491754 15 H 4.269761 4.072895 3.327774 3.084815 2.616120 16 H 4.257018 4.837369 4.272778 2.415437 2.721106 11 12 13 14 15 11 C 0.000000 12 C 1.422823 0.000000 13 H 1.088516 2.152009 0.000000 14 H 1.088083 2.154265 1.810077 0.000000 15 H 2.171707 1.078712 2.461192 3.055753 0.000000 16 H 2.174088 1.078312 3.066949 2.471922 1.817550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266894 -1.357671 0.514571 2 6 0 0.897591 -1.110032 -0.271072 3 6 0 1.470315 0.139948 -0.297626 4 6 0 0.953451 1.192359 0.483953 5 1 0 -0.296305 -0.968339 1.531453 6 1 0 -0.742907 -2.329531 0.431494 7 1 0 1.241227 -1.885999 -0.951942 8 1 0 2.257995 0.360562 -1.019145 9 1 0 0.592934 1.012773 1.487060 10 1 0 1.253029 2.210551 0.297872 11 6 0 -1.593341 -0.170099 -0.235098 12 6 0 -1.118614 1.171043 -0.255028 13 1 0 -1.714683 -0.671481 -1.193617 14 1 0 -2.389923 -0.411782 0.465595 15 1 0 -0.817460 1.620337 -1.188334 16 1 0 -1.438954 1.869617 0.501368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4650159 3.7919284 2.4358412 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6158658894 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000020 -0.000639 Ang= -0.07 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) = 0.109821452761 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0052 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 -0.009291150 -0.008888858 -0.035336067 2 6 -0.000054946 -0.000001012 -0.000010066 3 6 0.000023659 0.000129941 0.000041003 4 6 0.016691523 -0.009544450 -0.033690964 5 1 0.000008950 0.000024195 -0.000043699 6 1 0.000087619 0.000027932 -0.000009912 7 1 -0.000023871 -0.000000253 -0.000021139 8 1 0.000027458 -0.000059668 0.000041918 9 1 -0.000027590 -0.000033267 0.000025530 10 1 -0.000049644 0.000020466 -0.000016668 11 6 0.009152198 0.008932755 0.035372280 12 6 -0.016574101 0.009267419 0.033563342 13 1 -0.000014914 0.000001547 -0.000010213 14 1 -0.000010200 -0.000071819 0.000049427 15 1 -0.000003788 0.000119497 -0.000016704 16 1 0.000058796 0.000075575 0.000061930 ------------------------------------------------------------------- Cartesian Forces: Max 0.035372280 RMS 0.011012001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037330191 RMS 0.006884784 Search for a local minimum. Step number 20 out of a maximum of 68 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 12 13 14 15 16 17 18 19 20 DE= -1.44D-06 DEPred=-1.25D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 1.5102D+00 2.3821D-02 Trust test= 1.15D+00 RLast= 7.94D-03 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00542 0.01035 0.01743 0.02056 0.02436 Eigenvalues --- 0.02560 0.03254 0.04100 0.04439 0.05056 Eigenvalues --- 0.07163 0.11147 0.12097 0.14293 0.15444 Eigenvalues --- 0.15870 0.15923 0.16000 0.16179 0.16388 Eigenvalues --- 0.17256 0.17808 0.20713 0.26766 0.33989 Eigenvalues --- 0.34186 0.34310 0.35092 0.35727 0.35873 Eigenvalues --- 0.35964 0.36017 0.36702 0.36944 0.43714 Eigenvalues --- 0.47597 0.56758 0.60230 0.89926 1.96789 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.71651653D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20035 -0.11478 -0.17459 0.06800 0.02103 Iteration 1 RMS(Cart)= 0.00100972 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69548 0.00008 0.00008 0.00000 0.00009 2.69557 R2 2.05841 -0.00004 -0.00011 -0.00007 -0.00017 2.05824 R3 2.05103 0.00009 -0.00001 0.00022 0.00020 2.05123 R4 3.65054 -0.03733 0.00000 0.00000 0.00000 3.65054 R5 2.59875 -0.00016 -0.00004 -0.00019 -0.00023 2.59852 R6 2.05607 -0.00001 -0.00003 0.00000 -0.00003 2.05604 R7 2.66283 -0.00010 0.00007 -0.00001 0.00006 2.66289 R8 2.06119 -0.00006 0.00001 -0.00012 -0.00012 2.06107 R9 2.04270 0.00008 -0.00003 0.00000 -0.00004 2.04266 R10 2.03625 0.00005 0.00008 0.00010 0.00018 2.03643 R11 4.15740 -0.03483 0.00000 0.00000 0.00000 4.15740 R12 4.56452 -0.00383 -0.00144 0.00054 -0.00090 4.56362 R13 2.68875 0.00004 0.00001 -0.00005 -0.00004 2.68871 R14 2.05700 0.00000 -0.00001 -0.00002 -0.00003 2.05697 R15 2.05618 0.00005 -0.00005 0.00015 0.00010 2.05628 R16 2.03847 0.00010 -0.00003 0.00021 0.00018 2.03865 R17 2.03772 0.00013 -0.00011 -0.00021 -0.00032 2.03740 A1 2.06483 0.00004 -0.00001 0.00016 0.00015 2.06498 A2 2.06161 -0.00003 -0.00031 -0.00003 -0.00034 2.06127 A3 1.96023 0.00001 0.00002 0.00016 0.00018 1.96041 A4 2.10417 -0.00022 0.00011 0.00004 0.00015 2.10431 A5 2.06997 0.00011 -0.00014 0.00007 -0.00006 2.06991 A6 2.09975 0.00009 0.00006 -0.00010 -0.00005 2.09971 A7 2.11226 -0.00044 0.00002 -0.00005 -0.00003 2.11223 A8 2.09136 0.00018 0.00005 0.00004 0.00009 2.09145 A9 2.07229 0.00024 -0.00005 0.00002 -0.00003 2.07226 A10 2.10944 -0.00004 0.00002 0.00033 0.00035 2.10979 A11 2.10362 0.00014 -0.00011 -0.00026 -0.00037 2.10324 A12 1.99322 -0.00011 -0.00019 -0.00017 -0.00036 1.99286 A13 1.41307 -0.00730 0.00031 -0.00028 0.00004 1.41311 A14 2.04770 0.00000 -0.00002 -0.00004 -0.00006 2.04763 A15 2.05178 -0.00004 0.00000 -0.00042 -0.00042 2.05136 A16 1.96399 0.00005 0.00000 0.00022 0.00022 1.96422 A17 2.09193 -0.00001 -0.00016 -0.00016 -0.00032 2.09162 A18 2.09636 0.00011 -0.00005 0.00005 -0.00001 2.09636 A19 2.00426 -0.00001 0.00024 0.00040 0.00064 2.00490 A20 1.37611 -0.00814 0.00065 -0.00013 0.00053 1.37664 D1 -0.78424 -0.00006 -0.00079 0.00039 -0.00040 -0.78464 D2 2.50297 0.00010 -0.00103 0.00032 -0.00071 2.50226 D3 3.03860 -0.00009 -0.00033 -0.00011 -0.00045 3.03815 D4 0.04263 0.00007 -0.00058 -0.00019 -0.00076 0.04186 D5 0.04003 0.00015 0.00008 -0.00082 -0.00074 0.03929 D6 -2.97059 0.00030 -0.00008 -0.00094 -0.00102 -2.97160 D7 3.03351 -0.00001 0.00031 -0.00073 -0.00042 3.03309 D8 0.02290 0.00013 0.00015 -0.00085 -0.00070 0.02220 D9 0.67954 0.00042 0.00096 0.00048 0.00144 0.68098 D10 -2.89708 0.00038 0.00017 0.00015 0.00032 -2.89676 D11 -2.59163 0.00027 0.00112 0.00060 0.00172 -2.58991 D12 0.11494 0.00023 0.00033 0.00027 0.00060 0.11554 D13 -2.09965 0.00065 -0.00045 -0.00033 -0.00078 -2.10042 D14 1.45128 0.00064 0.00029 0.00001 0.00029 1.45157 D15 0.80327 -0.00253 -0.00073 0.00036 -0.00037 0.80290 D16 -0.08895 -0.00014 0.00031 -0.00207 -0.00176 -0.09071 D17 2.58540 0.00010 0.00045 -0.00126 -0.00081 2.58459 D18 -2.51707 -0.00016 0.00034 -0.00181 -0.00147 -2.51855 D19 0.15728 0.00008 0.00048 -0.00100 -0.00052 0.15675 D20 1.61516 -0.00047 0.00019 -0.00055 -0.00035 1.61481 D21 -1.97141 -0.00025 0.00023 0.00009 0.00032 -1.97109 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003470 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-3.692132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.879801 4.204122 0.648213 2 6 0 3.139730 5.395619 0.907724 3 6 0 1.765616 5.390469 0.856567 4 6 0 1.053109 4.203392 0.594160 5 1 0 3.544350 3.276639 1.110322 6 1 0 4.962045 4.274141 0.602612 7 1 0 3.681777 6.333379 1.010473 8 1 0 1.217594 6.332534 0.898376 9 1 0 1.373003 3.260017 1.013826 10 1 0 0.008082 4.238872 0.333483 11 6 0 3.407558 3.750080 -1.169100 12 6 0 1.995384 3.662057 -1.318711 13 1 0 3.911688 4.578335 -1.663752 14 1 0 3.977459 2.824529 -1.220121 15 1 0 1.460241 4.444888 -1.833127 16 1 0 1.511753 2.698549 -1.330859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426435 0.000000 3 C 2.433231 1.375076 0.000000 4 C 2.827209 2.423576 1.409140 0.000000 5 H 1.089172 2.166758 2.774268 2.707688 0.000000 6 H 1.085465 2.161397 3.395268 3.909586 1.806278 7 H 2.168913 1.088010 2.141131 3.408821 3.061456 8 H 3.417611 2.138342 1.090671 2.157047 3.846714 9 H 2.703524 2.773695 2.172027 1.080929 2.173554 10 H 3.884646 3.387483 2.165345 1.077633 3.746273 11 C 1.931785 2.663217 3.080613 2.976240 2.332085 12 C 2.777346 3.044959 2.787836 2.200000 2.906551 13 H 2.342271 2.806485 3.408400 3.661997 3.086233 14 H 2.324540 3.440933 3.973529 3.707385 2.413079 15 H 3.474088 3.352139 2.867373 2.473015 3.791069 16 H 3.433822 3.864680 3.477889 2.486082 3.228777 6 7 8 9 10 6 H 0.000000 7 H 2.458841 0.000000 8 H 4.283150 2.466732 0.000000 9 H 3.752169 3.843957 3.078611 0.000000 10 H 4.961394 4.282676 2.483031 1.812190 0.000000 11 C 2.414546 3.391042 3.967300 3.024027 3.748747 12 C 3.587089 3.924918 3.556948 2.447390 2.647985 13 H 2.516384 3.206948 4.110944 3.918202 4.397990 14 H 2.528466 4.168334 4.940748 3.458809 4.491103 15 H 4.269029 4.072798 3.329143 3.084910 2.616373 16 H 4.257384 4.837648 4.273391 2.414963 2.720966 11 12 13 14 15 11 C 0.000000 12 C 1.422803 0.000000 13 H 1.088501 2.151939 0.000000 14 H 1.088134 2.154019 1.810241 0.000000 15 H 2.171574 1.078808 2.460912 3.055769 0.000000 16 H 2.173928 1.078145 3.066611 2.471405 1.817864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265396 -1.358119 0.514112 2 6 0 0.899188 -1.109002 -0.271000 3 6 0 1.470618 0.141445 -0.297166 4 6 0 0.951805 1.193470 0.483701 5 1 0 -0.295677 -0.969458 1.531128 6 1 0 -0.740324 -2.330545 0.430050 7 1 0 1.244103 -1.884584 -0.951640 8 1 0 2.258985 0.362731 -1.017633 9 1 0 0.591534 1.014286 1.486948 10 1 0 1.250565 2.211939 0.297268 11 6 0 -1.593396 -0.171753 -0.234717 12 6 0 -1.120238 1.169913 -0.255274 13 1 0 -1.715421 -0.673207 -1.193095 14 1 0 -2.388989 -0.413862 0.467030 15 1 0 -0.819360 1.618767 -1.188992 16 1 0 -1.440901 1.868202 0.501008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4654931 3.7910567 2.4351938 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6119566392 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000032 -0.000566 Ang= 0.06 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) = 0.109820985618 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0052 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 -0.009240666 -0.008865241 -0.035409269 2 6 0.000023041 -0.000025231 -0.000008529 3 6 -0.000011712 0.000076783 0.000021483 4 6 0.016582338 -0.009568933 -0.033676964 5 1 -0.000004040 0.000007166 -0.000010715 6 1 0.000045872 0.000007823 0.000003697 7 1 -0.000009893 0.000009411 -0.000019885 8 1 0.000010583 -0.000028177 0.000016459 9 1 0.000011413 -0.000019253 0.000015345 10 1 -0.000017092 0.000012861 -0.000026468 11 6 0.009206588 0.008913375 0.035380023 12 6 -0.016606664 0.009442836 0.033658133 13 1 -0.000002707 0.000007029 0.000016258 14 1 0.000011749 -0.000047427 0.000028884 15 1 -0.000006818 0.000057101 -0.000018808 16 1 0.000008008 0.000019877 0.000030357 ------------------------------------------------------------------- Cartesian Forces: Max 0.035409269 RMS 0.011022960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037370566 RMS 0.006897313 Search for a local minimum. Step number 21 out of a maximum of 68 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 12 13 14 15 16 17 18 19 20 21 DE= -4.67D-07 DEPred=-3.69D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.38D-03 DXMaxT set to 8.98D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 -1 1 0 -1 ITU= 0 Eigenvalues --- 0.00538 0.01044 0.01741 0.01875 0.02264 Eigenvalues --- 0.02727 0.03415 0.03892 0.04440 0.05068 Eigenvalues --- 0.07141 0.10212 0.12103 0.14457 0.14981 Eigenvalues --- 0.15772 0.15934 0.16001 0.16088 0.16411 Eigenvalues --- 0.17381 0.18288 0.20602 0.27187 0.32726 Eigenvalues --- 0.34200 0.34492 0.35103 0.35609 0.35740 Eigenvalues --- 0.35947 0.35984 0.36472 0.37183 0.42884 Eigenvalues --- 0.47753 0.56552 0.60728 0.89319 1.97503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.73043850D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38339 -0.34787 -0.11617 0.08447 -0.00382 Iteration 1 RMS(Cart)= 0.00069610 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69557 0.00007 0.00000 -0.00005 -0.00005 2.69553 R2 2.05824 -0.00001 -0.00006 -0.00002 -0.00008 2.05815 R3 2.05123 0.00005 0.00015 0.00003 0.00019 2.05142 R4 3.65054 -0.03737 0.00000 0.00000 0.00000 3.65054 R5 2.59852 -0.00006 0.00003 0.00003 0.00006 2.59858 R6 2.05604 0.00000 0.00000 0.00001 0.00001 2.05605 R7 2.66289 -0.00010 0.00003 0.00004 0.00006 2.66295 R8 2.06107 -0.00003 -0.00009 -0.00003 -0.00012 2.06095 R9 2.04266 0.00006 0.00003 0.00001 0.00004 2.04270 R10 2.03643 0.00002 0.00008 0.00003 0.00011 2.03654 R11 4.15740 -0.03492 0.00000 0.00000 0.00000 4.15740 R12 4.56362 -0.00380 -0.00041 -0.00012 -0.00053 4.56309 R13 2.68871 0.00011 -0.00008 0.00005 -0.00003 2.68868 R14 2.05697 0.00000 0.00001 -0.00003 -0.00002 2.05695 R15 2.05628 0.00005 0.00009 0.00007 0.00016 2.05644 R16 2.03865 0.00005 0.00018 0.00004 0.00021 2.03886 R17 2.03740 0.00022 -0.00012 0.00000 -0.00012 2.03728 A1 2.06498 0.00000 0.00013 -0.00010 0.00003 2.06501 A2 2.06127 -0.00001 -0.00013 -0.00003 -0.00016 2.06111 A3 1.96041 0.00001 0.00005 0.00002 0.00007 1.96048 A4 2.10431 -0.00022 0.00005 0.00004 0.00009 2.10441 A5 2.06991 0.00010 0.00002 0.00001 0.00003 2.06994 A6 2.09971 0.00010 -0.00009 -0.00005 -0.00014 2.09957 A7 2.11223 -0.00044 -0.00008 -0.00001 -0.00009 2.11213 A8 2.09145 0.00018 0.00005 0.00002 0.00007 2.09152 A9 2.07226 0.00024 0.00004 -0.00002 0.00002 2.07228 A10 2.10979 -0.00005 0.00004 0.00003 0.00008 2.10987 A11 2.10324 0.00017 -0.00007 -0.00003 -0.00011 2.10314 A12 1.99286 -0.00010 0.00000 0.00008 0.00008 1.99294 A13 1.41311 -0.00738 0.00003 -0.00038 -0.00034 1.41277 A14 2.04763 0.00001 0.00001 0.00010 0.00012 2.04775 A15 2.05136 -0.00001 -0.00012 0.00003 -0.00009 2.05127 A16 1.96422 0.00002 0.00016 0.00010 0.00026 1.96448 A17 2.09162 0.00001 -0.00010 -0.00015 -0.00025 2.09136 A18 2.09636 0.00013 0.00015 0.00001 0.00016 2.09651 A19 2.00490 -0.00005 0.00020 0.00007 0.00027 2.00517 A20 1.37664 -0.00811 0.00023 0.00016 0.00040 1.37703 D1 -0.78464 -0.00007 0.00008 0.00008 0.00016 -0.78448 D2 2.50226 0.00008 0.00023 0.00006 0.00029 2.50255 D3 3.03815 -0.00007 -0.00002 0.00024 0.00022 3.03837 D4 0.04186 0.00008 0.00014 0.00021 0.00035 0.04221 D5 0.03929 0.00013 -0.00033 -0.00029 -0.00062 0.03867 D6 -2.97160 0.00029 -0.00033 -0.00022 -0.00056 -2.97216 D7 3.03309 -0.00002 -0.00047 -0.00026 -0.00073 3.03236 D8 0.02220 0.00013 -0.00048 -0.00019 -0.00067 0.02153 D9 0.68098 0.00036 0.00057 0.00003 0.00061 0.68158 D10 -2.89676 0.00039 0.00049 0.00028 0.00077 -2.89599 D11 -2.58991 0.00020 0.00058 -0.00003 0.00055 -2.58937 D12 0.11554 0.00023 0.00050 0.00021 0.00071 0.11625 D13 -2.10042 0.00074 -0.00030 -0.00008 -0.00038 -2.10081 D14 1.45157 0.00064 -0.00020 -0.00029 -0.00049 1.45108 D15 0.80290 -0.00252 -0.00017 0.00071 0.00053 0.80343 D16 -0.09071 -0.00010 -0.00049 -0.00016 -0.00064 -0.09135 D17 2.58459 0.00012 0.00016 -0.00033 -0.00016 2.58443 D18 -2.51855 -0.00013 -0.00063 -0.00052 -0.00115 -2.51970 D19 0.15675 0.00008 0.00002 -0.00069 -0.00067 0.15608 D20 1.61481 -0.00044 -0.00005 -0.00040 -0.00045 1.61436 D21 -1.97109 -0.00022 0.00049 -0.00062 -0.00013 -1.97122 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-8.601246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4264 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9318 -DE/DX = -0.0374 ! ! R5 R(2,3) 1.3751 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4091 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0809 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0776 -DE/DX = 0.0 ! ! R11 R(4,12) 2.2 -DE/DX = -0.0349 ! ! R12 R(9,16) 2.415 -DE/DX = -0.0038 ! ! R13 R(11,12) 1.4228 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0881 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0788 -DE/DX = 0.0001 ! ! R17 R(12,16) 1.0781 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 118.3149 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1023 -DE/DX = 0.0 ! ! A3 A(5,1,6) 112.323 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5683 -DE/DX = -0.0002 ! ! A5 A(1,2,7) 118.5971 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 120.3044 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 121.0216 -DE/DX = -0.0004 ! ! A8 A(2,3,8) 119.8315 -DE/DX = 0.0002 ! ! A9 A(4,3,8) 118.7317 -DE/DX = 0.0002 ! ! A10 A(3,4,9) 120.8822 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 120.507 -DE/DX = 0.0002 ! ! A12 A(9,4,10) 114.1822 -DE/DX = -0.0001 ! ! A13 A(4,9,16) 80.9652 -DE/DX = -0.0074 ! ! A14 A(12,11,13) 117.3207 -DE/DX = 0.0 ! ! A15 A(12,11,14) 117.5341 -DE/DX = 0.0 ! ! A16 A(13,11,14) 112.5412 -DE/DX = 0.0 ! ! A17 A(11,12,15) 119.8408 -DE/DX = 0.0 ! ! A18 A(11,12,16) 120.1124 -DE/DX = 0.0001 ! ! A19 A(15,12,16) 114.8724 -DE/DX = 0.0 ! ! A20 A(9,16,12) 78.8754 -DE/DX = -0.0081 ! ! D1 D(5,1,2,3) -44.9565 -DE/DX = -0.0001 ! ! D2 D(5,1,2,7) 143.3689 -DE/DX = 0.0001 ! ! D3 D(6,1,2,3) 174.0732 -DE/DX = -0.0001 ! ! D4 D(6,1,2,7) 2.3986 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 2.2509 -DE/DX = 0.0001 ! ! D6 D(1,2,3,8) -170.2604 -DE/DX = 0.0003 ! ! D7 D(7,2,3,4) 173.7833 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.2719 -DE/DX = 0.0001 ! ! D9 D(2,3,4,9) 39.017 -DE/DX = 0.0004 ! ! D10 D(2,3,4,10) -165.9721 -DE/DX = 0.0004 ! ! D11 D(8,3,4,9) -148.391 -DE/DX = 0.0002 ! ! D12 D(8,3,4,10) 6.6199 -DE/DX = 0.0002 ! ! D13 D(3,4,9,16) -120.3455 -DE/DX = 0.0007 ! ! D14 D(10,4,9,16) 83.1688 -DE/DX = 0.0006 ! ! D15 D(4,9,16,12) 46.0025 -DE/DX = -0.0025 ! ! D16 D(13,11,12,15) -5.1973 -DE/DX = -0.0001 ! ! D17 D(13,11,12,16) 148.0861 -DE/DX = 0.0001 ! ! D18 D(14,11,12,15) -144.302 -DE/DX = -0.0001 ! ! D19 D(14,11,12,16) 8.9814 -DE/DX = 0.0001 ! ! D20 D(11,12,16,9) 92.5219 -DE/DX = -0.0004 ! ! D21 D(15,12,16,9) -112.9353 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.879801 4.204122 0.648213 2 6 0 3.139730 5.395619 0.907724 3 6 0 1.765616 5.390469 0.856567 4 6 0 1.053109 4.203392 0.594160 5 1 0 3.544350 3.276639 1.110322 6 1 0 4.962045 4.274141 0.602612 7 1 0 3.681777 6.333379 1.010473 8 1 0 1.217594 6.332534 0.898376 9 1 0 1.373003 3.260017 1.013826 10 1 0 0.008082 4.238872 0.333483 11 6 0 3.407558 3.750080 -1.169100 12 6 0 1.995384 3.662057 -1.318711 13 1 0 3.911688 4.578335 -1.663752 14 1 0 3.977459 2.824529 -1.220121 15 1 0 1.460241 4.444888 -1.833127 16 1 0 1.511753 2.698549 -1.330859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426435 0.000000 3 C 2.433231 1.375076 0.000000 4 C 2.827209 2.423576 1.409140 0.000000 5 H 1.089172 2.166758 2.774268 2.707688 0.000000 6 H 1.085465 2.161397 3.395268 3.909586 1.806278 7 H 2.168913 1.088010 2.141131 3.408821 3.061456 8 H 3.417611 2.138342 1.090671 2.157047 3.846714 9 H 2.703524 2.773695 2.172027 1.080929 2.173554 10 H 3.884646 3.387483 2.165345 1.077633 3.746273 11 C 1.931785 2.663217 3.080613 2.976240 2.332085 12 C 2.777346 3.044959 2.787836 2.200000 2.906551 13 H 2.342271 2.806485 3.408400 3.661997 3.086233 14 H 2.324540 3.440933 3.973529 3.707385 2.413079 15 H 3.474088 3.352139 2.867373 2.473015 3.791069 16 H 3.433822 3.864680 3.477889 2.486082 3.228777 6 7 8 9 10 6 H 0.000000 7 H 2.458841 0.000000 8 H 4.283150 2.466732 0.000000 9 H 3.752169 3.843957 3.078611 0.000000 10 H 4.961394 4.282676 2.483031 1.812190 0.000000 11 C 2.414546 3.391042 3.967300 3.024027 3.748747 12 C 3.587089 3.924918 3.556948 2.447390 2.647985 13 H 2.516384 3.206948 4.110944 3.918202 4.397990 14 H 2.528466 4.168334 4.940748 3.458809 4.491103 15 H 4.269029 4.072798 3.329143 3.084910 2.616373 16 H 4.257384 4.837648 4.273391 2.414963 2.720966 11 12 13 14 15 11 C 0.000000 12 C 1.422803 0.000000 13 H 1.088501 2.151939 0.000000 14 H 1.088134 2.154019 1.810241 0.000000 15 H 2.171574 1.078808 2.460912 3.055769 0.000000 16 H 2.173928 1.078145 3.066611 2.471405 1.817864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265396 -1.358119 0.514112 2 6 0 0.899188 -1.109002 -0.271000 3 6 0 1.470618 0.141445 -0.297166 4 6 0 0.951805 1.193470 0.483701 5 1 0 -0.295677 -0.969458 1.531128 6 1 0 -0.740324 -2.330545 0.430050 7 1 0 1.244103 -1.884584 -0.951640 8 1 0 2.258985 0.362731 -1.017633 9 1 0 0.591534 1.014286 1.486948 10 1 0 1.250565 2.211939 0.297268 11 6 0 -1.593396 -0.171753 -0.234717 12 6 0 -1.120238 1.169913 -0.255274 13 1 0 -1.715421 -0.673207 -1.193095 14 1 0 -2.388989 -0.413862 0.467030 15 1 0 -0.819360 1.618767 -1.188992 16 1 0 -1.440901 1.868202 0.501008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4654931 3.7910567 2.4351938 ********************************************************************** 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 -- -1.04881 -0.94975 -0.91387 -0.80761 -0.75045 Alpha occ. eigenvalues -- -0.65415 -0.61458 -0.58515 -0.52304 -0.51020 Alpha occ. eigenvalues -- -0.49450 -0.47005 -0.45955 -0.43910 -0.42959 Alpha occ. eigenvalues -- -0.34348 -0.30960 Alpha virt. eigenvalues -- 0.00989 0.04120 0.10332 0.18595 0.19090 Alpha virt. eigenvalues -- 0.19836 0.20992 0.21562 0.21712 0.22785 Alpha virt. eigenvalues -- 0.23125 0.23374 0.23953 0.24136 0.24211 Alpha virt. eigenvalues -- 0.24274 0.24939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241440 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284816 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856849 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861367 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853435 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866214 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.260795 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271204 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.860737 0.000000 0.000000 0.000000 14 H 0.000000 0.865480 0.000000 0.000000 15 H 0.000000 0.000000 0.859663 0.000000 16 H 0.000000 0.000000 0.000000 0.866372 Mulliken charges: 1 1 C -0.241440 2 C -0.178337 3 C -0.138699 4 C -0.284816 5 H 0.143151 6 H 0.129033 7 H 0.138633 8 H 0.136374 9 H 0.146565 10 H 0.133786 11 C -0.260795 12 C -0.271204 13 H 0.139263 14 H 0.134520 15 H 0.140337 16 H 0.133628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030743 2 C -0.039704 3 C -0.002325 4 C -0.004465 11 C 0.012988 12 C 0.002761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6532 Y= 0.1127 Z= 0.1113 Tot= 0.6721 N-N= 1.436119566392D+02 E-N=-2.454036085110D+02 KE=-2.099366815281D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C6H10|HJK114|24-Nov-2016| 0||# opt=(modredundant,noeigen) pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,3.8798009856,4.2041216828,0.648213 2568|C,3.1397303994,5.3956191701,0.9077236919|C,1.7656157371,5.3904692 088,0.8565666282|C,1.0531087925,4.2033916142,0.5941601391|H,3.54434982 17,3.2766392201,1.1103215902|H,4.9620453418,4.2741411289,0.6026115508| H,3.681777293,6.3333788,1.0104732747|H,1.2175936547,6.3325339213,0.898 376487|H,1.3730028563,3.2600166373,1.0138255203|H,0.0080819845,4.23887 18107,0.3334825429|C,3.4075578583,3.750079877,-1.1690997157|C,1.995383 5544,3.6620573526,-1.3187106584|H,3.9116877708,4.5783351579,-1.6637516 837|H,3.977458927,2.8245285983,-1.2201206256|H,1.4602413579,4.44488840 32,-1.8331270732|H,1.511752505,2.6985485369,-1.3308591455||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.109821|RMSD=8.231e-009|RMSF=1.102e-002|Di pole=0.0744171,-0.1872486,-0.1712573|PG=C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 13:34:44 2016.