Entering Link 1 = C:\G09W\l1.exe PID= 3736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210cyclohexadieneopt1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- cyclohexadiene opt1 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.24269 0.6712 -0.30073 C 1.63785 0.6712 -0.30073 C 2.33539 1.87895 -0.30073 C 1.63774 3.08746 -0.30193 C 0.24291 3.08738 -0.3024 C -0.45469 1.87918 -0.30141 H -0.30706 -0.28112 -0.30028 H 1.95401 0.12351 0.5624 H 2.96702 1.87932 0.56296 H 2.18794 4.0396 -0.30198 H -0.30721 4.03966 -0.30336 H -1.55429 1.87936 -0.30159 H 1.95401 0.12351 -1.16385 H 2.9685 1.87846 -1.16332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,13) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.1857 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A8 A(3,2,13) 107.1857 estimate D2E/DX2 ! ! A9 A(8,2,13) 107.5417 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A12 A(2,3,14) 107.1891 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A14 A(4,3,14) 107.1891 estimate D2E/DX2 ! ! A15 A(9,3,14) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.5762 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 57.6303 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -122.4506 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 115.1527 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 122.3399 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -115.2664 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -0.0538 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 57.6098 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 122.4278 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -57.6027 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242695 0.671200 -0.300726 2 6 0 1.637855 0.671200 -0.300726 3 6 0 2.335393 1.878951 -0.300726 4 6 0 1.637739 3.087460 -0.301925 5 6 0 0.242914 3.087382 -0.302404 6 6 0 -0.454687 1.879176 -0.301408 7 1 0 -0.307064 -0.281117 -0.300276 8 1 0 1.954007 0.123512 0.562400 9 1 0 2.967020 1.879316 0.562956 10 1 0 2.187939 4.039603 -0.301984 11 1 0 -0.307208 4.039663 -0.303357 12 1 0 -1.554291 1.879359 -0.301588 13 1 0 1.954007 0.123512 -1.163852 14 1 0 2.968503 1.878460 -1.163321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 1.993374 1.070000 1.992989 3.102890 3.529087 14 H 3.103479 1.993031 1.070000 1.993645 3.103468 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.103277 2.453646 0.000000 9 H 3.529194 4.016500 2.027078 0.000000 10 H 3.413344 4.989355 4.017169 2.453962 0.000000 11 H 2.165516 4.320781 4.604222 4.017234 2.495147 12 H 1.099604 2.494641 4.017167 4.603227 4.320988 13 H 3.102897 2.453963 1.726252 2.662876 4.016628 14 H 3.530033 4.017208 2.662171 1.726278 2.453920 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.603236 4.016796 0.000000 14 H 4.017540 4.604157 2.027077 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.061872 -1.394975 -0.000061 2 6 0 -1.146524 -0.697659 0.000275 3 6 0 -1.147039 0.697053 -0.000253 4 6 0 0.061250 1.395089 0.000082 5 6 0 1.269317 0.697873 0.000225 6 6 0 1.269658 -0.697265 -0.000243 7 1 0 0.062058 -2.494586 -0.000095 8 1 0 -1.694524 -1.014340 -0.862459 9 1 0 -1.694360 1.012737 -0.863782 10 1 0 0.060594 2.494769 -0.000275 11 1 0 2.221757 1.247720 0.000497 12 1 0 2.222155 -1.246700 -0.000328 13 1 0 -1.693666 -1.013687 0.863792 14 1 0 -1.695215 1.013390 0.862495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4411627 5.3305223 2.7816586 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.9729812566 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.814206433685E-01 A.U. after 12 cycles Convg = 0.4458D-08 -V/T = 1.0040 ********************************************************************** 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) Virtual (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 -- -1.48773 -1.19551 -1.16990 -0.87563 -0.85088 Alpha occ. eigenvalues -- -0.65135 -0.61421 -0.60135 -0.56324 -0.51297 Alpha occ. eigenvalues -- -0.50309 -0.46324 -0.43089 -0.42570 -0.41654 Alpha occ. eigenvalues -- -0.30350 Alpha virt. eigenvalues -- 0.00396 0.07983 0.14362 0.14375 0.14762 Alpha virt. eigenvalues -- 0.16031 0.16112 0.17675 0.17961 0.18746 Alpha virt. eigenvalues -- 0.18833 0.18915 0.20072 0.21531 0.21658 Alpha virt. eigenvalues -- 0.22496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158475 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.119417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158502 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144284 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144312 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916155 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872160 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873333 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916144 0.000000 14 H 0.000000 0.916145 Mulliken atomic charges: 1 1 C -0.158475 2 C -0.119417 3 C -0.119416 4 C -0.158502 5 C -0.144284 6 C -0.144312 7 H 0.127823 8 H 0.083854 9 H 0.083845 10 H 0.127840 11 H 0.126667 12 H 0.126667 13 H 0.083856 14 H 0.083855 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030652 2 C 0.048293 3 C 0.048284 4 C -0.030662 5 C -0.017617 6 C -0.017645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5164 Y= -0.0003 Z= -0.0001 Tot= 0.5164 N-N= 1.339729812566D+02 E-N=-2.252540184217D+02 KE=-2.039760291437D+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 -0.121917749 0.052302632 -0.000023263 2 6 -0.005055138 -0.084548375 0.000001595 3 6 0.070536420 0.046899513 0.000031842 4 6 -0.106053211 0.079199587 -0.000070029 5 6 0.066970225 0.044370125 0.000009509 6 6 -0.004839549 -0.080150932 -0.000000466 7 1 0.000213532 -0.000322452 0.000006153 8 1 0.013872795 -0.033727840 0.038406730 9 1 0.036094267 0.004880229 0.038427414 10 1 0.000331168 -0.000064469 -0.000023433 11 1 -0.000321461 -0.000470032 0.000000031 12 1 0.000142323 0.000526552 0.000011075 13 1 0.013863947 -0.033729225 -0.038412246 14 1 0.036162430 0.004834686 -0.038364912 ------------------------------------------------------------------- Cartesian Forces: Max 0.121917749 RMS 0.041857812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151515540 RMS 0.030010188 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04372 0.04619 0.06581 Eigenvalues --- 0.06794 0.11021 0.11026 0.11065 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33709 0.33718 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42144 0.42224 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.17590238D-01 EMin= 2.15172591D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05659102 RMS(Int)= 0.00069430 Iteration 2 RMS(Cart)= 0.00090130 RMS(Int)= 0.00023847 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.09843 0.00000 0.11194 0.11213 2.74861 R2 2.63584 -0.03865 0.00000 -0.04590 -0.04611 2.58973 R3 2.07796 0.00017 0.00000 0.00024 0.00024 2.07821 R4 2.63562 0.15152 0.00000 0.17359 0.17400 2.80963 R5 2.02201 0.05234 0.00000 0.06862 0.06862 2.09063 R6 2.02201 0.05235 0.00000 0.06863 0.06863 2.09063 R7 2.63697 0.09813 0.00000 0.11168 0.11187 2.74885 R8 2.02201 0.05233 0.00000 0.06860 0.06860 2.09061 R9 2.02201 0.05232 0.00000 0.06860 0.06860 2.09060 R10 2.63584 -0.03868 0.00000 -0.04595 -0.04616 2.58968 R11 2.07809 0.00011 0.00000 0.00016 0.00016 2.07825 R12 2.63643 0.05593 0.00000 0.05513 0.05472 2.69115 R13 2.07825 -0.00025 0.00000 -0.00035 -0.00035 2.07790 R14 2.07795 -0.00014 0.00000 -0.00020 -0.00020 2.07775 A1 2.09437 0.01153 0.00000 0.02137 0.02128 2.11565 A2 2.09435 -0.00613 0.00000 -0.01152 -0.01147 2.08287 A3 2.09447 -0.00541 0.00000 -0.00985 -0.00981 2.08466 A4 2.09455 -0.03128 0.00000 -0.04099 -0.04021 2.05434 A5 1.87074 0.00671 0.00000 0.00445 0.00451 1.87525 A6 1.87074 0.00669 0.00000 0.00441 0.00446 1.87520 A7 1.87074 0.01337 0.00000 0.02410 0.02381 1.89455 A8 1.87074 0.01338 0.00000 0.02412 0.02383 1.89457 A9 1.87696 -0.00784 0.00000 -0.01558 -0.01584 1.86112 A10 2.09429 -0.03121 0.00000 -0.04089 -0.04011 2.05419 A11 1.87080 0.01337 0.00000 0.02411 0.02382 1.89462 A12 1.87080 0.01336 0.00000 0.02409 0.02380 1.89460 A13 1.87080 0.00666 0.00000 0.00436 0.00441 1.87522 A14 1.87080 0.00668 0.00000 0.00440 0.00445 1.87526 A15 1.87700 -0.00784 0.00000 -0.01557 -0.01583 1.86117 A16 2.09429 0.01160 0.00000 0.02142 0.02133 2.11562 A17 2.09407 -0.00613 0.00000 -0.01148 -0.01143 2.08263 A18 2.09483 -0.00547 0.00000 -0.00994 -0.00990 2.08493 A19 2.09448 0.01969 0.00000 0.01955 0.01886 2.11333 A20 2.09459 -0.00931 0.00000 -0.00854 -0.00819 2.08640 A21 2.09411 -0.01038 0.00000 -0.01101 -0.01066 2.08345 A22 2.09440 0.01967 0.00000 0.01954 0.01885 2.11324 A23 2.09453 -0.00929 0.00000 -0.00851 -0.00816 2.08638 A24 2.09426 -0.01038 0.00000 -0.01104 -0.01069 2.08357 D1 0.00056 0.00000 0.00000 0.00001 0.00001 0.00058 D2 2.13679 0.00127 0.00000 0.00685 0.00698 2.14377 D3 -2.13566 -0.00126 0.00000 -0.00682 -0.00694 -2.14261 D4 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D5 -1.00489 0.00127 0.00000 0.00685 0.00697 -0.99792 D6 1.00584 -0.00126 0.00000 -0.00683 -0.00695 0.99889 D7 0.00026 -0.00002 0.00000 -0.00005 -0.00005 0.00021 D8 3.14140 -0.00001 0.00000 0.00001 0.00001 3.14141 D9 -3.14124 -0.00001 0.00000 -0.00004 -0.00004 -3.14128 D10 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D11 -0.00099 0.00002 0.00000 0.00004 0.00004 -0.00095 D12 2.13518 -0.00198 0.00000 -0.00274 -0.00287 2.13231 D13 -2.13717 0.00200 0.00000 0.00278 0.00291 -2.13425 D14 -2.13722 0.00200 0.00000 0.00277 0.00291 -2.13431 D15 -0.00104 0.00000 0.00000 -0.00001 -0.00001 -0.00105 D16 2.00979 0.00398 0.00000 0.00551 0.00578 2.01558 D17 2.13523 -0.00198 0.00000 -0.00274 -0.00287 2.13236 D18 -2.01178 -0.00398 0.00000 -0.00551 -0.00579 -2.01757 D19 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D20 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 D21 -3.14153 0.00000 0.00000 0.00003 0.00003 -3.14150 D22 -2.13558 -0.00127 0.00000 -0.00686 -0.00698 -2.14256 D23 1.00548 -0.00127 0.00000 -0.00682 -0.00695 0.99853 D24 2.13677 0.00128 0.00000 0.00685 0.00698 2.14375 D25 -1.00536 0.00128 0.00000 0.00689 0.00701 -0.99834 D26 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00019 D27 -3.14158 -0.00001 0.00000 0.00000 0.00000 -3.14159 D28 -3.14083 -0.00002 0.00000 -0.00007 -0.00007 -3.14090 D29 0.00054 -0.00001 0.00000 -0.00004 -0.00004 0.00050 D30 -0.00066 0.00000 0.00000 0.00003 0.00004 -0.00062 D31 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14136 D32 3.14116 -0.00001 0.00000 0.00000 0.00001 3.14116 D33 0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.151516 0.000450 NO RMS Force 0.030010 0.000300 NO Maximum Displacement 0.180544 0.001800 NO RMS Displacement 0.056516 0.001200 NO Predicted change in Energy=-5.656070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194119 0.670897 -0.300741 2 6 0 1.647446 0.612504 -0.300713 3 6 0 2.390972 1.900026 -0.300699 4 6 0 1.613733 3.129595 -0.301942 5 6 0 0.243580 3.103723 -0.302397 6 6 0 -0.468537 1.870461 -0.301429 7 1 0 -0.382795 -0.265370 -0.300295 8 1 0 1.955851 0.027973 0.586497 9 1 0 3.050600 1.925591 0.587075 10 1 0 2.136401 4.097219 -0.302051 11 1 0 -0.316541 4.049943 -0.303345 12 1 0 -1.567970 1.882430 -0.301604 13 1 0 1.955840 0.027977 -1.187932 14 1 0 3.052119 1.924707 -1.187364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454499 0.000000 3 C 2.517324 1.486790 0.000000 4 C 2.839102 2.517318 1.454627 0.000000 5 C 2.433329 2.859548 2.461743 1.370398 0.000000 6 C 1.370426 2.461675 2.859662 2.433366 1.424095 7 H 1.099739 2.211908 3.518909 3.938517 3.426826 8 H 2.074667 1.106314 2.116845 3.244446 3.630736 9 H 3.243756 2.116886 1.106302 2.074744 3.171516 10 H 3.938546 3.518852 2.211892 1.099762 2.137710 11 H 3.417416 3.958944 3.457279 2.138458 1.099577 12 H 2.138404 3.457110 3.958981 3.417405 2.184782 13 H 2.074635 1.106316 2.116859 3.243771 3.629906 14 H 3.244426 2.116869 1.106300 2.074772 3.171929 6 7 8 9 10 6 C 0.000000 7 H 2.137552 0.000000 8 H 3.171882 2.518276 0.000000 9 H 3.629987 4.168445 2.190760 0.000000 10 H 3.426975 5.037711 4.169039 2.518387 0.000000 11 H 2.184776 4.315823 4.704448 4.079627 2.453398 12 H 1.099498 2.453097 4.079835 4.703488 4.315977 13 H 3.171473 2.518563 1.774429 2.819590 4.168467 14 H 3.630819 4.169168 2.818863 1.774440 2.518358 11 12 13 14 11 H 0.000000 12 H 2.502837 0.000000 13 H 4.703447 4.079437 0.000000 14 H 4.079949 4.704421 2.190756 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.101851 -1.419457 -0.000081 2 6 0 -1.186471 -0.744332 0.000286 3 6 0 -1.187740 0.742457 -0.000265 4 6 0 0.099645 1.419644 0.000094 5 6 0 1.273828 0.713044 0.000221 6 6 0 1.274979 -0.711051 -0.000232 7 1 0 0.134165 -2.518722 -0.000145 8 1 0 -1.745999 -1.097089 -0.886518 9 1 0 -1.746917 1.093670 -0.887888 10 1 0 0.129987 2.518988 -0.000210 11 1 0 2.231612 1.253154 0.000498 12 1 0 2.233505 -1.249682 -0.000338 13 1 0 -1.745106 -1.096450 0.887910 14 1 0 -1.747793 1.094305 0.886551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1701196 5.1290994 2.6607974 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1582262966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.346197236854E-01 A.U. after 11 cycles Convg = 0.5565D-08 -V/T = 1.0017 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 -0.039054766 0.036891981 -0.000014057 2 6 -0.001082574 -0.018811067 0.000000509 3 6 0.015659467 0.010426619 0.000005218 4 6 -0.051366669 0.015295875 -0.000004550 5 6 0.036920135 0.017703813 0.000020777 6 6 0.003205290 -0.040837991 -0.000021616 7 1 0.003551193 -0.001436471 0.000006777 8 1 0.004916211 -0.009874809 0.012052302 9 1 0.010998435 0.000688258 0.012065114 10 1 0.002987132 -0.002365154 -0.000019493 11 1 -0.002305068 -0.000970065 0.000000317 12 1 -0.000361711 0.002490097 0.000008386 13 1 0.004913498 -0.009875402 -0.012055277 14 1 0.011019425 0.000674316 -0.012044406 ------------------------------------------------------------------- Cartesian Forces: Max 0.051366669 RMS 0.016133343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031230307 RMS 0.008813551 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.68D-02 DEPred=-5.66D-02 R= 8.27D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0224D-01 Trust test= 8.27D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04490 0.04721 0.06573 Eigenvalues --- 0.06812 0.10770 0.10803 0.10866 0.13042 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.21859 Eigenvalues --- 0.22000 0.22049 0.33708 0.33716 0.33724 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37842 Eigenvalues --- 0.42277 0.42950 0.45091 0.46436 0.46461 Eigenvalues --- 0.67165 RFO step: Lambda=-4.97571978D-03 EMin= 2.15174987D-02 Quartic linear search produced a step of 0.47574. Iteration 1 RMS(Cart)= 0.02613713 RMS(Int)= 0.00041289 Iteration 2 RMS(Cart)= 0.00046607 RMS(Int)= 0.00024943 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74861 0.02479 0.05335 -0.00148 0.05208 2.80068 R2 2.58973 -0.02635 -0.02194 -0.05185 -0.07403 2.51570 R3 2.07821 -0.00064 0.00012 -0.00294 -0.00283 2.07538 R4 2.80963 0.03123 0.08278 -0.02387 0.05938 2.86901 R5 2.09063 0.01625 0.03265 0.01222 0.04486 2.13550 R6 2.09063 0.01626 0.03265 0.01222 0.04487 2.13551 R7 2.74885 0.02470 0.05322 -0.00154 0.05189 2.80074 R8 2.09061 0.01626 0.03264 0.01224 0.04488 2.13549 R9 2.09060 0.01625 0.03263 0.01224 0.04487 2.13548 R10 2.58968 -0.02635 -0.02196 -0.05180 -0.07401 2.51567 R11 2.07825 -0.00066 0.00007 -0.00297 -0.00289 2.07535 R12 2.69115 0.01663 0.02603 0.00599 0.03155 2.72270 R13 2.07790 0.00034 -0.00017 0.00173 0.00156 2.07946 R14 2.07775 0.00039 -0.00010 0.00183 0.00173 2.07948 A1 2.11565 0.00722 0.01012 0.02997 0.03999 2.15564 A2 2.08287 -0.00753 -0.00546 -0.04938 -0.05479 2.02808 A3 2.08466 0.00031 -0.00467 0.01942 0.01480 2.09946 A4 2.05434 -0.01043 -0.01913 -0.01673 -0.03497 2.01937 A5 1.87525 0.00322 0.00214 0.01135 0.01339 1.88864 A6 1.87520 0.00321 0.00212 0.01128 0.01330 1.88851 A7 1.89455 0.00339 0.01133 -0.00142 0.00970 1.90425 A8 1.89457 0.00339 0.01133 -0.00140 0.00972 1.90429 A9 1.86112 -0.00229 -0.00753 -0.00186 -0.00958 1.85154 A10 2.05419 -0.01040 -0.01908 -0.01663 -0.03482 2.01937 A11 1.89462 0.00339 0.01133 -0.00142 0.00970 1.90432 A12 1.89460 0.00338 0.01132 -0.00147 0.00965 1.90425 A13 1.87522 0.00320 0.00210 0.01127 0.01327 1.88849 A14 1.87526 0.00321 0.00212 0.01132 0.01333 1.88859 A15 1.86117 -0.00229 -0.00753 -0.00187 -0.00959 1.85158 A16 2.11562 0.00724 0.01015 0.02996 0.04000 2.15562 A17 2.08263 -0.00752 -0.00544 -0.04920 -0.05459 2.02804 A18 2.08493 0.00028 -0.00471 0.01925 0.01459 2.09952 A19 2.11333 0.00318 0.00897 -0.01332 -0.00514 2.10820 A20 2.08640 0.00098 -0.00390 0.02865 0.02515 2.11155 A21 2.08345 -0.00417 -0.00507 -0.01533 -0.02001 2.06344 A22 2.11324 0.00319 0.00897 -0.01325 -0.00507 2.10818 A23 2.08638 0.00099 -0.00388 0.02866 0.02517 2.11155 A24 2.08357 -0.00418 -0.00509 -0.01542 -0.02011 2.06346 D1 0.00058 0.00000 0.00001 0.00010 0.00011 0.00069 D2 2.14377 -0.00024 0.00332 -0.00433 -0.00097 2.14280 D3 -2.14261 0.00025 -0.00330 0.00456 0.00122 -2.14138 D4 -3.14112 0.00000 0.00000 0.00010 0.00010 -3.14101 D5 -0.99792 -0.00024 0.00332 -0.00433 -0.00098 -0.99890 D6 0.99889 0.00024 -0.00331 0.00456 0.00122 1.00010 D7 0.00021 -0.00001 -0.00002 -0.00039 -0.00041 -0.00020 D8 3.14141 0.00000 0.00000 0.00017 0.00018 -3.14159 D9 -3.14128 -0.00001 -0.00002 -0.00038 -0.00040 3.14150 D10 -0.00008 0.00000 0.00001 0.00018 0.00019 0.00011 D11 -0.00095 0.00001 0.00002 0.00012 0.00014 -0.00082 D12 2.13231 -0.00045 -0.00137 0.00198 0.00057 2.13288 D13 -2.13425 0.00045 0.00139 -0.00177 -0.00034 -2.13459 D14 -2.13431 0.00046 0.00138 -0.00177 -0.00034 -2.13466 D15 -0.00105 0.00000 0.00000 0.00009 0.00009 -0.00096 D16 2.01558 0.00090 0.00275 -0.00365 -0.00082 2.01475 D17 2.13236 -0.00045 -0.00137 0.00193 0.00052 2.13288 D18 -2.01757 -0.00090 -0.00275 0.00379 0.00096 -2.01661 D19 -0.00094 0.00000 0.00000 0.00004 0.00004 -0.00089 D20 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D21 -3.14150 0.00001 0.00001 0.00035 0.00036 -3.14114 D22 -2.14256 0.00024 -0.00332 0.00439 0.00103 -2.14153 D23 0.99853 0.00025 -0.00331 0.00477 0.00142 0.99996 D24 2.14375 -0.00024 0.00332 -0.00447 -0.00111 2.14264 D25 -0.99834 -0.00023 0.00334 -0.00409 -0.00072 -0.99906 D26 0.00019 -0.00001 -0.00002 -0.00025 -0.00026 -0.00007 D27 -3.14159 0.00000 0.00000 0.00005 0.00006 -3.14153 D28 -3.14090 -0.00001 -0.00003 -0.00061 -0.00065 -3.14155 D29 0.00050 -0.00001 -0.00002 -0.00031 -0.00033 0.00017 D30 -0.00062 0.00001 0.00002 0.00047 0.00048 -0.00014 D31 3.14136 -0.00001 -0.00001 -0.00010 -0.00010 3.14126 D32 3.14116 0.00000 0.00000 0.00016 0.00017 3.14133 D33 -0.00004 -0.00001 -0.00003 -0.00040 -0.00042 -0.00046 Item Value Threshold Converged? Maximum Force 0.031230 0.000450 NO RMS Force 0.008814 0.000300 NO Maximum Displacement 0.078392 0.001800 NO RMS Displacement 0.026075 0.001200 NO Predicted change in Energy=-5.817407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173958 0.702966 -0.300807 2 6 0 1.651840 0.591804 -0.300691 3 6 0 2.411013 1.906577 -0.300658 4 6 0 1.575910 3.130988 -0.301838 5 6 0 0.244801 3.112685 -0.302253 6 6 0 -0.475657 1.864961 -0.301642 7 1 0 -0.383478 -0.243291 -0.300259 8 1 0 1.960397 -0.013493 0.602322 9 1 0 3.088752 1.942411 0.602892 10 1 0 2.116803 4.086784 -0.302272 11 1 0 -0.334580 4.048207 -0.303195 12 1 0 -1.575543 1.899057 -0.301693 13 1 0 1.960398 -0.013506 -1.203702 14 1 0 3.090203 1.941528 -1.203145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482056 0.000000 3 C 2.540294 1.518214 0.000000 4 C 2.803705 2.540320 1.482087 0.000000 5 C 2.410760 2.886971 2.479349 1.331234 0.000000 6 C 1.331252 2.479349 2.886971 2.410758 1.440790 7 H 1.098243 2.199978 3.525779 3.901918 3.414280 8 H 2.126105 1.130055 2.169124 3.294405 3.678928 9 H 3.293769 2.169175 1.130051 2.126016 3.205758 10 H 3.901906 3.525773 2.199969 1.098230 2.110275 11 H 3.383674 3.986552 3.482079 2.119260 1.100403 12 H 2.119289 3.482084 3.986564 3.383683 2.187818 13 H 2.126011 1.130061 2.169161 3.293787 3.678172 14 H 3.294349 2.169117 1.130046 2.126090 3.206170 6 7 8 9 10 6 C 0.000000 7 H 2.110266 0.000000 8 H 3.206260 2.522145 0.000000 9 H 3.678205 4.201114 2.258040 0.000000 10 H 3.414286 5.000096 4.201788 2.522367 0.000000 11 H 2.187800 4.291777 4.752294 4.120021 2.451688 12 H 1.100414 2.451667 4.120432 4.751400 4.291803 13 H 3.205732 2.522453 1.806024 2.891812 4.201120 14 H 3.678849 4.201797 2.891069 1.806037 2.522143 11 12 13 14 11 H 0.000000 12 H 2.481701 0.000000 13 H 4.751353 4.120000 0.000000 14 H 4.120334 4.752222 2.258012 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.128911 -1.401859 -0.000107 2 6 0 -1.206465 -0.759005 0.000261 3 6 0 -1.206335 0.759208 -0.000242 4 6 0 0.129180 1.401846 0.000057 5 6 0 1.272709 0.720284 0.000099 6 6 0 1.272585 -0.720506 -0.000067 7 1 0 0.138387 -2.500061 -0.000320 8 1 0 -1.776844 -1.129130 -0.902347 9 1 0 -1.775768 1.128909 -0.903615 10 1 0 0.138800 2.500034 0.000146 11 1 0 2.242301 1.240647 0.000384 12 1 0 2.242091 -1.241054 -0.000351 13 1 0 -1.775929 -1.128583 0.903677 14 1 0 -1.776544 1.129429 0.902422 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1792678 5.0380831 2.6416133 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7733497280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.286232188469E-01 A.U. after 11 cycles Convg = 0.2998D-08 -V/T = 1.0014 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 0.007759313 -0.012912548 0.000007444 2 6 0.000742158 -0.005407533 0.000000529 3 6 0.005036622 0.002080381 0.000003828 4 6 0.015094022 -0.000293421 0.000006286 5 6 -0.012557797 0.006831624 -0.000024962 6 6 -0.012185767 0.007441470 0.000011312 7 1 0.000915318 -0.003570679 0.000001843 8 1 -0.001039463 0.001589011 -0.002178849 9 1 -0.001888859 0.000097588 -0.002177294 10 1 0.003550560 0.001000696 -0.000001007 11 1 -0.001907039 -0.000405420 0.000005110 12 1 -0.000592775 0.001853732 -0.000006775 13 1 -0.001034337 0.001589662 0.002177620 14 1 -0.001891956 0.000105436 0.002174917 ------------------------------------------------------------------- Cartesian Forces: Max 0.015094022 RMS 0.004856752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018103930 RMS 0.003452316 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.00D-03 DEPred=-5.82D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3223D-01 Trust test= 1.03D+00 RLast= 2.11D-01 DXMaxT set to 6.32D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04610 0.04809 0.06598 Eigenvalues --- 0.06851 0.10517 0.10556 0.10621 0.12849 Eigenvalues --- 0.14660 0.16000 0.16000 0.16001 0.21639 Eigenvalues --- 0.21998 0.22000 0.33656 0.33715 0.33721 Eigenvalues --- 0.33734 0.37230 0.37230 0.37230 0.37731 Eigenvalues --- 0.42180 0.43915 0.46426 0.46457 0.52506 Eigenvalues --- 0.58383 RFO step: Lambda=-1.28276703D-03 EMin= 2.15183116D-02 Quartic linear search produced a step of -0.14694. Iteration 1 RMS(Cart)= 0.01210429 RMS(Int)= 0.00007783 Iteration 2 RMS(Cart)= 0.00007996 RMS(Int)= 0.00002655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80068 0.00039 -0.00765 0.01147 0.00380 2.80448 R2 2.51570 0.01808 0.01088 0.01921 0.03012 2.54582 R3 2.07538 0.00261 0.00042 0.00612 0.00654 2.08192 R4 2.86901 0.00359 -0.00873 0.01869 0.00992 2.87892 R5 2.13550 -0.00288 -0.00659 0.00280 -0.00379 2.13171 R6 2.13551 -0.00287 -0.00659 0.00281 -0.00378 2.13172 R7 2.80074 0.00038 -0.00763 0.01140 0.00375 2.80449 R8 2.13549 -0.00287 -0.00659 0.00282 -0.00377 2.13171 R9 2.13548 -0.00287 -0.00659 0.00282 -0.00378 2.13170 R10 2.51567 0.01810 0.01087 0.01926 0.03016 2.54583 R11 2.07535 0.00262 0.00043 0.00613 0.00655 2.08191 R12 2.72270 0.00729 -0.00464 0.02163 0.01704 2.73974 R13 2.07946 0.00066 -0.00023 0.00199 0.00176 2.08122 R14 2.07948 0.00065 -0.00025 0.00200 0.00175 2.08123 A1 2.15564 -0.00078 -0.00588 0.00525 -0.00062 2.15502 A2 2.02808 -0.00231 0.00805 -0.02410 -0.01606 2.01203 A3 2.09946 0.00309 -0.00217 0.01885 0.01667 2.11614 A4 2.01937 0.00270 0.00514 -0.00108 0.00397 2.02334 A5 1.88864 -0.00101 -0.00197 -0.00031 -0.00226 1.88638 A6 1.88851 -0.00100 -0.00195 -0.00028 -0.00221 1.88630 A7 1.90425 -0.00064 -0.00142 0.00137 -0.00004 1.90421 A8 1.90429 -0.00065 -0.00143 0.00135 -0.00006 1.90423 A9 1.85154 0.00044 0.00141 -0.00111 0.00030 1.85185 A10 2.01937 0.00270 0.00512 -0.00106 0.00397 2.02334 A11 1.90432 -0.00065 -0.00143 0.00134 -0.00007 1.90425 A12 1.90425 -0.00064 -0.00142 0.00135 -0.00005 1.90420 A13 1.88849 -0.00100 -0.00195 -0.00027 -0.00219 1.88629 A14 1.88859 -0.00100 -0.00196 -0.00030 -0.00224 1.88635 A15 1.85158 0.00044 0.00141 -0.00113 0.00029 1.85187 A16 2.15562 -0.00078 -0.00588 0.00526 -0.00061 2.15501 A17 2.02804 -0.00230 0.00802 -0.02405 -0.01603 2.01202 A18 2.09952 0.00309 -0.00214 0.01879 0.01664 2.11616 A19 2.10820 -0.00192 0.00075 -0.00420 -0.00336 2.10483 A20 2.11155 0.00287 -0.00370 0.01688 0.01314 2.12469 A21 2.06344 -0.00095 0.00294 -0.01268 -0.00978 2.05366 A22 2.10818 -0.00191 0.00074 -0.00417 -0.00334 2.10483 A23 2.11155 0.00286 -0.00370 0.01688 0.01313 2.12469 A24 2.06346 -0.00095 0.00295 -0.01270 -0.00979 2.05367 D1 0.00069 0.00000 -0.00002 0.00001 -0.00001 0.00068 D2 2.14280 0.00026 0.00014 0.00081 0.00095 2.14375 D3 -2.14138 -0.00026 -0.00018 -0.00079 -0.00097 -2.14235 D4 -3.14101 0.00000 -0.00002 0.00002 0.00001 -3.14101 D5 -0.99890 0.00026 0.00014 0.00082 0.00096 -0.99794 D6 1.00010 -0.00026 -0.00018 -0.00078 -0.00096 0.99915 D7 -0.00020 0.00000 0.00006 0.00002 0.00008 -0.00012 D8 -3.14159 0.00000 -0.00003 -0.00003 -0.00006 3.14154 D9 3.14150 0.00000 0.00006 0.00001 0.00007 3.14157 D10 0.00011 0.00000 -0.00003 -0.00004 -0.00007 0.00004 D11 -0.00082 0.00000 -0.00002 -0.00002 -0.00004 -0.00086 D12 2.13288 0.00009 -0.00008 -0.00007 -0.00016 2.13272 D13 -2.13459 -0.00010 0.00005 0.00006 0.00012 -2.13448 D14 -2.13466 -0.00009 0.00005 0.00008 0.00013 -2.13452 D15 -0.00096 0.00000 -0.00001 0.00003 0.00001 -0.00095 D16 2.01475 -0.00019 0.00012 0.00016 0.00029 2.01505 D17 2.13288 0.00009 -0.00008 -0.00009 -0.00018 2.13271 D18 -2.01661 0.00019 -0.00014 -0.00014 -0.00029 -2.01690 D19 -0.00089 0.00000 -0.00001 -0.00001 -0.00001 -0.00091 D20 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D21 -3.14114 0.00000 -0.00005 0.00011 0.00006 -3.14108 D22 -2.14153 -0.00026 -0.00015 -0.00080 -0.00095 -2.14248 D23 0.99996 -0.00026 -0.00021 -0.00070 -0.00090 0.99905 D24 2.14264 0.00026 0.00016 0.00081 0.00097 2.14361 D25 -0.99906 0.00026 0.00011 0.00091 0.00102 -0.99804 D26 -0.00007 0.00000 0.00004 0.00002 0.00006 -0.00001 D27 -3.14153 0.00000 -0.00001 -0.00006 -0.00008 3.14158 D28 -3.14155 0.00000 0.00010 -0.00008 0.00001 -3.14154 D29 0.00017 0.00000 0.00005 -0.00017 -0.00012 0.00005 D30 -0.00014 0.00000 -0.00007 -0.00004 -0.00011 -0.00025 D31 3.14126 0.00000 0.00002 0.00001 0.00003 3.14128 D32 3.14133 0.00000 -0.00002 0.00005 0.00002 3.14135 D33 -0.00046 0.00001 0.00006 0.00010 0.00016 -0.00030 Item Value Threshold Converged? Maximum Force 0.018104 0.000450 NO RMS Force 0.003452 0.000300 NO Maximum Displacement 0.052341 0.001800 NO RMS Displacement 0.012094 0.001200 NO Predicted change in Energy=-8.276232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172080 0.693900 -0.300795 2 6 0 1.652395 0.588457 -0.300695 3 6 0 2.414191 1.907776 -0.300644 4 6 0 1.582839 3.137134 -0.301849 5 6 0 0.235717 3.123133 -0.302294 6 6 0 -0.489246 1.867597 -0.301603 7 1 0 -0.367995 -0.266343 -0.300247 8 1 0 1.960305 -0.015672 0.600813 9 1 0 3.090590 1.943532 0.601415 10 1 0 2.144501 4.084908 -0.302315 11 1 0 -0.353289 4.053731 -0.303180 12 1 0 -1.589670 1.912492 -0.301706 13 1 0 1.960338 -0.015654 -1.202215 14 1 0 3.092063 1.942687 -1.201623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484065 0.000000 3 C 2.549619 1.523461 0.000000 4 C 2.821282 2.549626 1.484072 0.000000 5 C 2.430067 2.903714 2.494563 1.347194 0.000000 6 C 1.347189 2.494559 2.903715 2.430074 1.449808 7 H 1.101703 2.193778 3.530914 3.922934 3.442822 8 H 2.124650 1.128051 2.172162 3.301131 3.693495 9 H 3.300494 2.172196 1.128054 2.124591 3.218454 10 H 3.922930 3.530911 2.193773 1.101699 2.137397 11 H 3.400659 4.003860 3.502010 2.142135 1.101336 12 H 2.142132 3.502007 4.003864 3.400670 2.190363 13 H 2.124592 1.128059 2.172186 3.300490 3.692717 14 H 3.301099 2.172154 1.128048 2.124630 3.218844 6 7 8 9 10 6 C 0.000000 7 H 2.137383 0.000000 8 H 3.218906 2.509129 0.000000 9 H 3.692754 4.202184 2.261863 0.000000 10 H 3.442832 5.024543 4.202895 2.509442 0.000000 11 H 2.190358 4.320100 4.767595 4.139025 2.497985 12 H 1.101340 2.497962 4.139406 4.766699 4.320118 13 H 3.218415 2.509488 1.803028 2.892916 4.202182 14 H 3.693432 4.202891 2.892200 1.803039 2.509131 11 12 13 14 11 H 0.000000 12 H 2.472558 0.000000 13 H 4.766657 4.138988 0.000000 14 H 4.139342 4.767534 2.261835 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.124315 -1.410637 -0.000100 2 6 0 -1.210370 -0.761740 0.000275 3 6 0 -1.210382 0.761722 -0.000261 4 6 0 0.124297 1.410645 0.000057 5 6 0 1.283909 0.724911 0.000128 6 6 0 1.283917 -0.724897 -0.000102 7 1 0 0.111866 -2.512269 -0.000292 8 1 0 -1.779568 -1.131239 -0.900826 9 1 0 -1.778727 1.130624 -0.902148 10 1 0 0.111816 2.512273 0.000179 11 1 0 2.259324 1.236289 0.000354 12 1 0 2.259338 -1.236270 -0.000334 13 1 0 -1.778667 -1.130633 0.902202 14 1 0 -1.779505 1.131202 0.900891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1291942 4.9852486 2.6137764 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4124834226 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.280882627227E-01 A.U. after 10 cycles Convg = 0.4799D-08 -V/T = 1.0014 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 -0.001335959 0.005730150 -0.000004014 2 6 -0.000712600 0.000165255 -0.000001594 3 6 -0.000505939 0.000540009 0.000000750 4 6 -0.005637754 -0.001715142 -0.000003186 5 6 0.005677544 -0.001882998 0.000002459 6 6 0.004465945 -0.003968373 0.000006970 7 1 0.000377205 0.000578435 -0.000000344 8 1 -0.000565229 0.001262709 -0.001193565 9 1 -0.001373646 -0.000144750 -0.001193963 10 1 -0.000313169 -0.000613334 0.000000000 11 1 0.000542001 -0.001208515 0.000001910 12 1 0.001319769 0.000135129 -0.000001473 13 1 -0.000564587 0.001263355 0.001193927 14 1 -0.001373582 -0.000141931 0.001192123 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730150 RMS 0.001950010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007724293 RMS 0.001588057 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.35D-04 DEPred=-8.28D-04 R= 6.46D-01 SS= 1.41D+00 RLast= 6.38D-02 DXNew= 1.0633D+00 1.9142D-01 Trust test= 6.46D-01 RLast= 6.38D-02 DXMaxT set to 6.32D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04598 0.04796 0.06592 Eigenvalues --- 0.06843 0.10550 0.10579 0.10663 0.12875 Eigenvalues --- 0.13800 0.16000 0.16000 0.16006 0.21800 Eigenvalues --- 0.22000 0.22002 0.33605 0.33717 0.33721 Eigenvalues --- 0.33895 0.37230 0.37230 0.37230 0.37897 Eigenvalues --- 0.42221 0.44138 0.46423 0.46457 0.55556 Eigenvalues --- 0.83307 RFO step: Lambda=-8.83523463D-05 EMin= 2.15186021D-02 Quartic linear search produced a step of -0.25845. Iteration 1 RMS(Cart)= 0.00359900 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80448 -0.00332 -0.00098 -0.00355 -0.00453 2.79995 R2 2.54582 -0.00772 -0.00778 -0.00116 -0.00894 2.53687 R3 2.08192 -0.00069 -0.00169 0.00062 -0.00107 2.08085 R4 2.87892 -0.00295 -0.00256 -0.00017 -0.00273 2.87620 R5 2.13171 -0.00178 0.00098 -0.00470 -0.00372 2.12798 R6 2.13172 -0.00178 0.00098 -0.00470 -0.00372 2.12800 R7 2.80449 -0.00332 -0.00097 -0.00357 -0.00454 2.79995 R8 2.13171 -0.00178 0.00098 -0.00470 -0.00372 2.12799 R9 2.13170 -0.00178 0.00098 -0.00470 -0.00372 2.12798 R10 2.54583 -0.00772 -0.00779 -0.00116 -0.00896 2.53687 R11 2.08191 -0.00069 -0.00169 0.00063 -0.00106 2.08084 R12 2.73974 -0.00302 -0.00440 0.00011 -0.00429 2.73545 R13 2.08122 -0.00131 -0.00046 -0.00225 -0.00271 2.07851 R14 2.08123 -0.00131 -0.00045 -0.00226 -0.00272 2.07851 A1 2.15502 -0.00034 0.00016 -0.00200 -0.00184 2.15318 A2 2.01203 0.00012 0.00415 -0.00287 0.00128 2.01331 A3 2.11614 0.00022 -0.00431 0.00488 0.00057 2.11670 A4 2.02334 -0.00038 -0.00102 0.00116 0.00014 2.02348 A5 1.88638 0.00013 0.00058 -0.00119 -0.00061 1.88577 A6 1.88630 0.00013 0.00057 -0.00117 -0.00060 1.88570 A7 1.90421 -0.00002 0.00001 -0.00049 -0.00048 1.90373 A8 1.90423 -0.00002 0.00002 -0.00050 -0.00048 1.90375 A9 1.85185 0.00021 -0.00008 0.00232 0.00225 1.85409 A10 2.02334 -0.00038 -0.00103 0.00116 0.00014 2.02348 A11 1.90425 -0.00002 0.00002 -0.00050 -0.00049 1.90376 A12 1.90420 -0.00002 0.00001 -0.00049 -0.00048 1.90372 A13 1.88629 0.00014 0.00057 -0.00116 -0.00059 1.88570 A14 1.88635 0.00013 0.00058 -0.00118 -0.00060 1.88575 A15 1.85187 0.00020 -0.00007 0.00231 0.00224 1.85411 A16 2.15501 -0.00033 0.00016 -0.00199 -0.00184 2.15317 A17 2.01202 0.00012 0.00414 -0.00286 0.00128 2.01329 A18 2.11616 0.00021 -0.00430 0.00486 0.00056 2.11672 A19 2.10483 0.00071 0.00087 0.00083 0.00170 2.10653 A20 2.12469 -0.00016 -0.00340 0.00309 -0.00031 2.12438 A21 2.05366 -0.00055 0.00253 -0.00392 -0.00139 2.05227 A22 2.10483 0.00071 0.00086 0.00084 0.00170 2.10653 A23 2.12469 -0.00016 -0.00339 0.00309 -0.00031 2.12438 A24 2.05367 -0.00055 0.00253 -0.00392 -0.00139 2.05228 D1 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 D2 2.14375 -0.00019 -0.00025 -0.00077 -0.00101 2.14274 D3 -2.14235 0.00019 0.00025 0.00075 0.00100 -2.14136 D4 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D5 -0.99794 -0.00019 -0.00025 -0.00076 -0.00101 -0.99895 D6 0.99915 0.00019 0.00025 0.00075 0.00100 1.00015 D7 -0.00012 0.00000 -0.00002 0.00005 0.00003 -0.00009 D8 3.14154 0.00000 0.00001 -0.00003 -0.00002 3.14152 D9 3.14157 0.00000 -0.00002 0.00004 0.00002 -3.14159 D10 0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00002 D11 -0.00086 0.00000 0.00001 -0.00003 -0.00002 -0.00088 D12 2.13272 -0.00011 0.00004 -0.00113 -0.00108 2.13163 D13 -2.13448 0.00011 -0.00003 0.00108 0.00105 -2.13343 D14 -2.13452 0.00011 -0.00003 0.00110 0.00106 -2.13346 D15 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D16 2.01505 0.00022 -0.00008 0.00221 0.00213 2.01718 D17 2.13271 -0.00011 0.00005 -0.00113 -0.00109 2.13162 D18 -2.01690 -0.00022 0.00008 -0.00223 -0.00215 -2.01905 D19 -0.00091 0.00000 0.00000 -0.00002 -0.00002 -0.00092 D20 0.00057 0.00000 0.00000 0.00003 0.00002 0.00060 D21 -3.14108 0.00000 -0.00002 0.00001 -0.00001 -3.14108 D22 -2.14248 0.00019 0.00025 0.00079 0.00103 -2.14145 D23 0.99905 0.00019 0.00023 0.00077 0.00100 1.00005 D24 2.14361 -0.00019 -0.00025 -0.00073 -0.00098 2.14263 D25 -0.99804 -0.00019 -0.00026 -0.00075 -0.00101 -0.99905 D26 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 D27 3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14156 D28 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D29 0.00005 0.00000 0.00003 -0.00002 0.00002 0.00006 D30 -0.00025 0.00000 0.00003 -0.00005 -0.00002 -0.00027 D31 3.14128 0.00000 -0.00001 0.00002 0.00002 3.14130 D32 3.14135 0.00000 -0.00001 -0.00001 -0.00001 3.14134 D33 -0.00030 0.00000 -0.00004 0.00007 0.00003 -0.00028 Item Value Threshold Converged? Maximum Force 0.007724 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.012642 0.001800 NO RMS Displacement 0.003599 0.001200 NO Predicted change in Energy=-1.158410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172956 0.695219 -0.300794 2 6 0 1.650895 0.590158 -0.300701 3 6 0 2.411968 1.908228 -0.300645 4 6 0 1.582130 3.135711 -0.301863 5 6 0 0.239774 3.119480 -0.302295 6 6 0 -0.484055 1.865911 -0.301584 7 1 0 -0.367931 -0.263918 -0.300252 8 1 0 1.957762 -0.012040 0.599992 9 1 0 3.086166 1.943909 0.600603 10 1 0 2.142424 4.083640 -0.302320 11 1 0 -0.349755 4.048048 -0.303177 12 1 0 -1.582980 1.912279 -0.301698 13 1 0 1.957803 -0.012015 -1.201405 14 1 0 3.087661 1.943070 -1.200801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481668 0.000000 3 C 2.546480 1.522018 0.000000 4 C 2.818115 2.546482 1.481670 0.000000 5 C 2.425182 2.896331 2.487079 1.342455 0.000000 6 C 1.342455 2.487078 2.896332 2.425183 1.447537 7 H 1.101137 2.192054 3.527896 3.919211 3.437541 8 H 2.120651 1.126080 2.169073 3.295873 3.684022 9 H 3.295229 2.169100 1.126084 2.120604 3.209227 10 H 3.919209 3.527891 2.192048 1.101135 2.132999 11 H 3.393332 3.994948 3.493702 2.136479 1.099902 12 H 2.136480 3.493701 3.994950 3.393333 2.186268 13 H 2.120603 1.126088 2.169093 3.295221 3.683243 14 H 3.295853 2.169066 1.126080 2.120637 3.209628 6 7 8 9 10 6 C 0.000000 7 H 2.132993 0.000000 8 H 3.209675 2.506537 0.000000 9 H 3.683274 4.197240 2.258104 0.000000 10 H 3.437545 5.020273 4.197959 2.506864 0.000000 11 H 2.186266 4.312006 4.756540 4.129138 2.492434 12 H 1.099902 2.492424 4.129516 4.755636 4.312012 13 H 3.209199 2.506904 1.801397 2.888958 4.197240 14 H 3.683979 4.197963 2.888248 1.801405 2.506547 11 12 13 14 11 H 0.000000 12 H 2.466244 0.000000 13 H 4.755602 4.129106 0.000000 14 H 4.129466 4.756492 2.258083 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.124957 -1.409057 -0.000096 2 6 0 -1.207476 -0.761012 0.000278 3 6 0 -1.207480 0.761006 -0.000267 4 6 0 0.124951 1.409058 0.000065 5 6 0 1.279319 0.723771 0.000131 6 6 0 1.279323 -0.723765 -0.000113 7 1 0 0.113760 -2.510137 -0.000278 8 1 0 -1.774804 -1.129362 -0.900007 9 1 0 -1.773954 1.128742 -0.901347 10 1 0 0.113737 2.510137 0.000173 11 1 0 2.254175 1.233126 0.000355 12 1 0 2.254180 -1.233117 -0.000330 13 1 0 -1.773912 -1.128739 0.901389 14 1 0 -1.774753 1.129343 0.900058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413718 5.0132468 2.6244679 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5686185383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279628220821E-01 A.U. after 9 cycles Convg = 0.2442D-08 -V/T = 1.0014 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 -0.000157726 0.000605193 -0.000000205 2 6 0.000332188 -0.000334456 -0.000001080 3 6 0.000451976 -0.000118780 0.000000618 4 6 -0.000601812 -0.000168538 -0.000000047 5 6 0.000643419 0.000211873 0.000000887 6 6 0.000139587 -0.000663461 0.000000362 7 1 0.000189782 -0.000058918 0.000000265 8 1 -0.000059622 0.000386255 -0.000200225 9 1 -0.000363792 -0.000142233 -0.000199982 10 1 0.000145298 -0.000133475 -0.000001353 11 1 -0.000247493 -0.000085862 0.000000432 12 1 -0.000049249 0.000257345 -0.000000435 13 1 -0.000060133 0.000386768 0.000200490 14 1 -0.000362424 -0.000141711 0.000200271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663461 RMS 0.000272856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000686426 RMS 0.000171005 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.25D-04 DEPred=-1.16D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.0633D+00 5.6480D-02 Trust test= 1.08D+00 RLast= 1.88D-02 DXMaxT set to 6.32D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04601 0.04800 0.06594 Eigenvalues --- 0.06736 0.10547 0.10576 0.10679 0.12872 Eigenvalues --- 0.13069 0.15973 0.16000 0.16000 0.21957 Eigenvalues --- 0.22000 0.22006 0.33681 0.33717 0.33722 Eigenvalues --- 0.34048 0.36647 0.37230 0.37230 0.37230 Eigenvalues --- 0.42217 0.44096 0.46451 0.47267 0.54776 Eigenvalues --- 0.79832 RFO step: Lambda=-7.04357488D-06 EMin= 2.15185998D-02 Quartic linear search produced a step of 0.07502. Iteration 1 RMS(Cart)= 0.00108552 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79995 -0.00012 -0.00034 0.00046 0.00012 2.80006 R2 2.53687 -0.00039 -0.00067 -0.00015 -0.00082 2.53605 R3 2.08085 -0.00004 -0.00008 0.00002 -0.00006 2.08078 R4 2.87620 -0.00069 -0.00020 -0.00051 -0.00072 2.87548 R5 2.12798 -0.00038 -0.00028 -0.00075 -0.00103 2.12695 R6 2.12800 -0.00038 -0.00028 -0.00076 -0.00103 2.12696 R7 2.79995 -0.00012 -0.00034 0.00046 0.00012 2.80007 R8 2.12799 -0.00038 -0.00028 -0.00075 -0.00103 2.12696 R9 2.12798 -0.00038 -0.00028 -0.00075 -0.00103 2.12695 R10 2.53687 -0.00039 -0.00067 -0.00015 -0.00082 2.53605 R11 2.08084 -0.00004 -0.00008 0.00002 -0.00006 2.08078 R12 2.73545 0.00002 -0.00032 0.00067 0.00035 2.73580 R13 2.07851 0.00006 -0.00020 0.00033 0.00012 2.07864 R14 2.07851 0.00006 -0.00020 0.00033 0.00012 2.07864 A1 2.15318 0.00006 -0.00014 0.00048 0.00034 2.15352 A2 2.01331 -0.00023 0.00010 -0.00177 -0.00168 2.01163 A3 2.11670 0.00017 0.00004 0.00129 0.00133 2.11804 A4 2.02348 0.00002 0.00001 -0.00016 -0.00015 2.02333 A5 1.88577 0.00006 -0.00005 0.00052 0.00047 1.88624 A6 1.88570 0.00006 -0.00004 0.00052 0.00047 1.88617 A7 1.90373 -0.00013 -0.00004 -0.00110 -0.00114 1.90259 A8 1.90375 -0.00013 -0.00004 -0.00110 -0.00114 1.90261 A9 1.85409 0.00013 0.00017 0.00153 0.00169 1.85578 A10 2.02348 0.00002 0.00001 -0.00016 -0.00015 2.02333 A11 1.90376 -0.00013 -0.00004 -0.00111 -0.00114 1.90262 A12 1.90372 -0.00013 -0.00004 -0.00110 -0.00114 1.90258 A13 1.88570 0.00006 -0.00004 0.00052 0.00048 1.88618 A14 1.88575 0.00006 -0.00004 0.00052 0.00048 1.88623 A15 1.85411 0.00013 0.00017 0.00152 0.00168 1.85579 A16 2.15317 0.00006 -0.00014 0.00048 0.00034 2.15352 A17 2.01329 -0.00023 0.00010 -0.00176 -0.00167 2.01163 A18 2.11672 0.00017 0.00004 0.00128 0.00132 2.11804 A19 2.10653 -0.00008 0.00013 -0.00033 -0.00020 2.10634 A20 2.12438 0.00030 -0.00002 0.00207 0.00205 2.12643 A21 2.05227 -0.00023 -0.00010 -0.00175 -0.00185 2.05042 A22 2.10653 -0.00008 0.00013 -0.00032 -0.00020 2.10634 A23 2.12438 0.00030 -0.00002 0.00207 0.00205 2.12643 A24 2.05228 -0.00023 -0.00010 -0.00175 -0.00185 2.05042 D1 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D2 2.14274 -0.00011 -0.00008 -0.00115 -0.00123 2.14150 D3 -2.14136 0.00011 0.00007 0.00115 0.00123 -2.14013 D4 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D5 -0.99895 -0.00011 -0.00008 -0.00115 -0.00123 -1.00017 D6 1.00015 0.00011 0.00008 0.00116 0.00123 1.00138 D7 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D8 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00089 D12 2.13163 -0.00001 -0.00008 -0.00031 -0.00039 2.13124 D13 -2.13343 0.00000 0.00008 0.00028 0.00036 -2.13307 D14 -2.13346 0.00001 0.00008 0.00029 0.00037 -2.13309 D15 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D16 2.01718 0.00001 0.00016 0.00059 0.00075 2.01793 D17 2.13162 -0.00001 -0.00008 -0.00031 -0.00039 2.13123 D18 -2.01905 -0.00001 -0.00016 -0.00061 -0.00077 -2.01982 D19 -0.00092 0.00000 0.00000 -0.00002 -0.00002 -0.00094 D20 0.00060 0.00000 0.00000 0.00002 0.00002 0.00062 D21 -3.14108 0.00000 0.00000 0.00003 0.00003 -3.14105 D22 -2.14145 0.00011 0.00008 0.00118 0.00125 -2.14020 D23 1.00005 0.00011 0.00008 0.00118 0.00126 1.00131 D24 2.14263 -0.00011 -0.00007 -0.00112 -0.00120 2.14143 D25 -0.99905 -0.00011 -0.00008 -0.00112 -0.00119 -1.00024 D26 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D27 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D28 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D29 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D30 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00027 D31 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D32 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D33 -0.00028 0.00000 0.00000 0.00000 0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.003584 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-4.157149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173033 0.695586 -0.300796 2 6 0 1.651018 0.590306 -0.300705 3 6 0 2.411901 1.908048 -0.300641 4 6 0 1.581851 3.135460 -0.301870 5 6 0 0.239924 3.119500 -0.302289 6 6 0 -0.483997 1.865771 -0.301579 7 1 0 -0.366368 -0.264348 -0.300253 8 1 0 1.958236 -0.010492 0.600120 9 1 0 3.085053 1.942716 0.600747 10 1 0 2.143570 4.082507 -0.302349 11 1 0 -0.351357 4.047032 -0.303165 12 1 0 -1.582899 1.914175 -0.301695 13 1 0 1.958279 -0.010460 -1.201544 14 1 0 3.086573 1.941878 -1.200920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481730 0.000000 3 C 2.546094 1.521640 0.000000 4 C 2.817403 2.546095 1.481731 0.000000 5 C 2.424838 2.896207 2.486987 1.342021 0.000000 6 C 1.342022 2.486986 2.896207 2.424838 1.447722 7 H 1.101102 2.190954 3.526767 3.918451 3.437736 8 H 2.120648 1.125534 2.167482 3.294278 3.682905 9 H 3.293627 2.167507 1.125539 2.120607 3.208591 10 H 3.918451 3.526766 2.190954 1.101103 2.133366 11 H 3.392224 3.994805 3.494404 2.137348 1.099968 12 H 2.137348 3.494403 3.994805 3.392223 2.185290 13 H 2.120602 1.125540 2.167503 3.293620 3.682127 14 H 3.294265 2.167477 1.125535 2.120641 3.209009 6 7 8 9 10 6 C 0.000000 7 H 2.133365 0.000000 8 H 3.209038 2.505773 0.000000 9 H 3.682151 4.194669 2.254937 0.000000 10 H 3.437736 5.019457 4.195408 2.506128 0.000000 11 H 2.185291 4.311407 4.755381 4.129663 2.495180 12 H 1.099967 2.495178 4.130042 4.754471 4.311408 13 H 3.208566 2.506146 1.801665 2.886654 4.194671 14 H 3.682876 4.195407 2.885939 1.801668 2.505788 11 12 13 14 11 H 0.000000 12 H 2.462879 0.000000 13 H 4.754445 4.129636 0.000000 14 H 4.130012 4.755349 2.254922 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.125070 -1.408702 -0.000093 2 6 0 -1.207508 -0.760812 0.000281 3 6 0 -1.207498 0.760828 -0.000274 4 6 0 0.125089 1.408701 0.000071 5 6 0 1.279214 0.723853 0.000127 6 6 0 1.279204 -0.723869 -0.000115 7 1 0 0.112178 -2.509729 -0.000274 8 1 0 -1.774440 -1.127769 -0.900139 9 1 0 -1.773567 1.127167 -0.901494 10 1 0 0.112209 2.509728 0.000202 11 1 0 2.255073 1.231425 0.000346 12 1 0 2.255056 -1.231454 -0.000329 13 1 0 -1.773550 -1.127138 0.901525 14 1 0 -1.774390 1.127783 0.900174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441819 5.0133292 2.6252488 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5820683414 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279581497878E-01 A.U. after 8 cycles Convg = 0.4358D-08 -V/T = 1.0014 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 0.000041692 -0.000013002 0.000000451 2 6 0.000070079 -0.000082423 -0.000000739 3 6 0.000105183 -0.000019048 -0.000000147 4 6 0.000033000 -0.000030136 -0.000000210 5 6 0.000078708 0.000153595 0.000000295 6 6 -0.000093341 -0.000145187 0.000000232 7 1 0.000028280 -0.000029560 -0.000000019 8 1 -0.000048285 0.000053725 -0.000002250 9 1 -0.000071249 0.000015202 -0.000001795 10 1 0.000039554 -0.000009670 -0.000000793 11 1 -0.000050049 -0.000012203 0.000000202 12 1 -0.000014659 0.000049449 -0.000000120 13 1 -0.000048968 0.000054140 0.000002081 14 1 -0.000069943 0.000015118 0.000002813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153595 RMS 0.000052612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148616 RMS 0.000030986 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.67D-06 DEPred=-4.16D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 7.52D-03 DXNew= 1.0633D+00 2.2574D-02 Trust test= 1.12D+00 RLast= 7.52D-03 DXMaxT set to 6.32D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04605 0.04804 0.06114 Eigenvalues --- 0.06599 0.10540 0.10571 0.11175 0.11974 Eigenvalues --- 0.12869 0.15940 0.16000 0.16000 0.22000 Eigenvalues --- 0.22009 0.22082 0.33717 0.33721 0.33744 Eigenvalues --- 0.34108 0.36441 0.37230 0.37230 0.37230 Eigenvalues --- 0.42216 0.43980 0.46451 0.48394 0.53936 Eigenvalues --- 0.80818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.53906820D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14553 -0.14553 Iteration 1 RMS(Cart)= 0.00027390 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80006 -0.00004 0.00002 -0.00006 -0.00005 2.80002 R2 2.53605 0.00005 -0.00012 0.00007 -0.00005 2.53601 R3 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R4 2.87548 -0.00002 -0.00010 0.00014 0.00004 2.87552 R5 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R6 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R7 2.80007 -0.00004 0.00002 -0.00007 -0.00005 2.80002 R8 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R9 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R10 2.53605 0.00005 -0.00012 0.00007 -0.00004 2.53601 R11 2.08078 0.00001 -0.00001 0.00004 0.00004 2.08082 R12 2.73580 0.00015 0.00005 0.00036 0.00041 2.73621 R13 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R14 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 A1 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A2 2.01163 -0.00004 -0.00024 -0.00017 -0.00042 2.01121 A3 2.11804 0.00004 0.00019 0.00020 0.00039 2.11843 A4 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A5 1.88624 -0.00003 0.00007 -0.00033 -0.00026 1.88598 A6 1.88617 -0.00003 0.00007 -0.00033 -0.00026 1.88591 A7 1.90259 -0.00001 -0.00017 0.00013 -0.00004 1.90256 A8 1.90261 -0.00001 -0.00017 0.00013 -0.00003 1.90258 A9 1.85578 0.00004 0.00025 0.00038 0.00062 1.85641 A10 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A11 1.90262 -0.00001 -0.00017 0.00013 -0.00004 1.90259 A12 1.90258 -0.00001 -0.00017 0.00013 -0.00003 1.90255 A13 1.88618 -0.00003 0.00007 -0.00033 -0.00026 1.88592 A14 1.88623 -0.00003 0.00007 -0.00033 -0.00026 1.88597 A15 1.85579 0.00004 0.00024 0.00037 0.00062 1.85641 A16 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A17 2.01163 -0.00004 -0.00024 -0.00017 -0.00041 2.01121 A18 2.11804 0.00004 0.00019 0.00020 0.00039 2.11843 A19 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A20 2.12643 0.00006 0.00030 0.00022 0.00052 2.12694 A21 2.05042 -0.00004 -0.00027 -0.00020 -0.00047 2.04996 A22 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A23 2.12643 0.00006 0.00030 0.00022 0.00052 2.12694 A24 2.05042 -0.00004 -0.00027 -0.00020 -0.00047 2.04996 D1 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D2 2.14150 -0.00001 -0.00018 -0.00005 -0.00023 2.14127 D3 -2.14013 0.00001 0.00018 0.00005 0.00023 -2.13990 D4 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D5 -1.00017 -0.00001 -0.00018 -0.00005 -0.00023 -1.00040 D6 1.00138 0.00001 0.00018 0.00005 0.00023 1.00161 D7 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D8 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D9 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -0.00089 0.00000 0.00000 -0.00001 -0.00002 -0.00091 D12 2.13124 -0.00002 -0.00006 -0.00031 -0.00037 2.13087 D13 -2.13307 0.00002 0.00005 0.00028 0.00033 -2.13273 D14 -2.13309 0.00002 0.00005 0.00028 0.00034 -2.13275 D15 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D16 2.01793 0.00004 0.00011 0.00058 0.00069 2.01861 D17 2.13123 -0.00002 -0.00006 -0.00031 -0.00037 2.13086 D18 -2.01982 -0.00004 -0.00011 -0.00061 -0.00072 -2.02054 D19 -0.00094 0.00000 0.00000 -0.00002 -0.00002 -0.00096 D20 0.00062 0.00000 0.00000 0.00002 0.00002 0.00064 D21 -3.14105 0.00000 0.00000 0.00002 0.00002 -3.14103 D22 -2.14020 0.00001 0.00018 0.00007 0.00025 -2.13995 D23 1.00131 0.00001 0.00018 0.00007 0.00025 1.00156 D24 2.14143 -0.00001 -0.00017 -0.00003 -0.00021 2.14123 D25 -1.00024 -0.00001 -0.00017 -0.00003 -0.00021 -1.00045 D26 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D27 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D28 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D29 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D30 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D31 3.14131 0.00000 0.00000 0.00000 0.00000 3.14132 D32 3.14134 0.00000 0.00000 0.00000 0.00000 3.14133 D33 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.137334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4817 -DE/DX = 0.0 ! ! R2 R(1,6) 1.342 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1011 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5216 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1255 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1255 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4817 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1255 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1255 -DE/DX = 0.0 ! ! R10 R(4,5) 1.342 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1011 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4477 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3875 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.2578 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3546 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9283 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.0737 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.0698 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.0105 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.0117 -DE/DX = 0.0 ! ! A9 A(8,2,13) 106.3286 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9283 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.0121 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.01 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.0702 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.0731 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.3289 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.3875 -DE/DX = 0.0 ! ! A17 A(3,4,10) 115.2577 -DE/DX = 0.0 ! ! A18 A(5,4,10) 121.3548 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6841 -DE/DX = 0.0 ! ! A20 A(4,5,11) 121.8352 -DE/DX = 0.0001 ! ! A21 A(6,5,11) 117.4806 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6841 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.8352 -DE/DX = 0.0001 ! ! A24 A(5,6,12) 117.4806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0386 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.6992 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -122.6206 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -179.9662 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.3056 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 57.3747 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0049 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9959 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0512 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.1112 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -122.2156 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2169 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.0545 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 115.6187 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 122.1104 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -115.7273 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -0.0541 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0356 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -179.9691 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -122.6244 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 57.371 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 122.695 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -57.3096 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0018 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 179.9976 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9969 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0025 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0153 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9839 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9853 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173033 0.695586 -0.300796 2 6 0 1.651018 0.590306 -0.300705 3 6 0 2.411901 1.908048 -0.300641 4 6 0 1.581851 3.135460 -0.301870 5 6 0 0.239924 3.119500 -0.302289 6 6 0 -0.483997 1.865771 -0.301579 7 1 0 -0.366368 -0.264348 -0.300253 8 1 0 1.958236 -0.010492 0.600120 9 1 0 3.085053 1.942716 0.600747 10 1 0 2.143570 4.082507 -0.302349 11 1 0 -0.351357 4.047032 -0.303165 12 1 0 -1.582899 1.914175 -0.301695 13 1 0 1.958279 -0.010460 -1.201544 14 1 0 3.086573 1.941878 -1.200920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481730 0.000000 3 C 2.546094 1.521640 0.000000 4 C 2.817403 2.546095 1.481731 0.000000 5 C 2.424838 2.896207 2.486987 1.342021 0.000000 6 C 1.342022 2.486986 2.896207 2.424838 1.447722 7 H 1.101102 2.190954 3.526767 3.918451 3.437736 8 H 2.120648 1.125534 2.167482 3.294278 3.682905 9 H 3.293627 2.167507 1.125539 2.120607 3.208591 10 H 3.918451 3.526766 2.190954 1.101103 2.133366 11 H 3.392224 3.994805 3.494404 2.137348 1.099968 12 H 2.137348 3.494403 3.994805 3.392223 2.185290 13 H 2.120602 1.125540 2.167503 3.293620 3.682127 14 H 3.294265 2.167477 1.125535 2.120641 3.209009 6 7 8 9 10 6 C 0.000000 7 H 2.133365 0.000000 8 H 3.209038 2.505773 0.000000 9 H 3.682151 4.194669 2.254937 0.000000 10 H 3.437736 5.019457 4.195408 2.506128 0.000000 11 H 2.185291 4.311407 4.755381 4.129663 2.495180 12 H 1.099967 2.495178 4.130042 4.754471 4.311408 13 H 3.208566 2.506146 1.801665 2.886654 4.194671 14 H 3.682876 4.195407 2.885939 1.801668 2.505788 11 12 13 14 11 H 0.000000 12 H 2.462879 0.000000 13 H 4.754445 4.129636 0.000000 14 H 4.130012 4.755349 2.254922 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.125070 -1.408702 -0.000093 2 6 0 -1.207508 -0.760812 0.000281 3 6 0 -1.207498 0.760828 -0.000274 4 6 0 0.125089 1.408701 0.000071 5 6 0 1.279214 0.723853 0.000127 6 6 0 1.279204 -0.723869 -0.000115 7 1 0 0.112178 -2.509729 -0.000274 8 1 0 -1.774440 -1.127769 -0.900139 9 1 0 -1.773567 1.127167 -0.901494 10 1 0 0.112209 2.509728 0.000202 11 1 0 2.255073 1.231425 0.000346 12 1 0 2.255056 -1.231454 -0.000329 13 1 0 -1.773550 -1.127138 0.901525 14 1 0 -1.774390 1.127783 0.900174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441819 5.0133292 2.6252488 ********************************************************************** 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) Virtual (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 -- -1.41830 -1.15928 -1.15913 -0.87923 -0.83147 Alpha occ. eigenvalues -- -0.63820 -0.60793 -0.57500 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49036 -0.45792 -0.43047 -0.42038 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14203 0.14621 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16396 0.17317 0.17706 Alpha virt. eigenvalues -- 0.18062 0.19097 0.19316 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139197 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878267 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913882 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878267 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873050 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913880 0.000000 14 H 0.000000 0.913882 Mulliken atomic charges: 1 1 C -0.154000 2 C -0.127725 3 C -0.127725 4 C -0.154000 5 C -0.139197 6 C -0.139197 7 H 0.121733 8 H 0.086118 9 H 0.086121 10 H 0.121733 11 H 0.126950 12 H 0.126950 13 H 0.086120 14 H 0.086118 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032267 2 C 0.044514 3 C 0.044514 4 C -0.032267 5 C -0.012247 6 C -0.012247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4559 Y= 0.0000 Z= 0.0000 Tot= 0.4559 N-N= 1.315820683414D+02 E-N=-2.211798856833D+02 KE=-2.018486910347D+01 1|1|UNPC-CHWS-LAP79|FOpt|RAM1|ZDO|C6H8|RR1210|01-Nov-2012|0||# opt am1 geom=connectivity||cyclohexadiene opt1||0,1|C,0.1730326966,0.69558565 9,-0.3007964045|C,1.6510180697,0.590305563,-0.3007045692|C,2.411901287 4,1.908047515,-0.300641443|C,1.5818506086,3.1354603471,-0.3018695601|C ,0.2399244145,3.1195003408,-0.3022885773|C,-0.4839968176,1.8657708371, -0.3015790882|H,-0.366367991,-0.26434833,-0.3002534275|H,1.958235669,- 0.0104924299,0.6001203669|H,3.0850534157,1.9427161851,0.6007472667|H,2 .1435704834,4.0825069622,-0.3023493868|H,-0.3513571405,4.0470317609,-0 .3031653031|H,-1.5828987666,1.9141750447,-0.3016948265|H,1.9582792502, -0.0104602757,-1.2015443151|H,3.0865730406,1.9418780907,-1.2009202223| |Version=EM64W-G09RevC.01|State=1-A|HF=0.0279581|RMSD=4.358e-009|RMSF= 5.261e-005|Dipole=0.1553405,-0.0896958,0.0000917|PG=C01 [X(C6H8)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 14:22:50 2012.