Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90921/Gau-12815.inp" -scrdir="/home/scan-user-1/run/90921/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12816. 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: ES64L-G09RevD.01 24-Apr-2013 21-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6750397.cx1b/rwf --------------------------- # 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=15,26=1/3(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=15,26=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; -------------------------- 1,3-cyclohexadiene_OPT_AM1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26679 -0.2844 0.13706 C 0.9924 -0.04726 -0.30539 C 1.75088 1.20717 0.1721 C 1.08312 2.19629 0.815 C -0.44573 2.10307 0.95718 C -0.87815 0.64402 1.20034 H 2.80024 1.30246 -0.01411 H 1.46332 -0.73583 -0.97548 H -0.82088 -1.12178 -0.23264 H 1.61125 3.04379 1.19933 H -0.77841 2.69962 1.7808 H -0.88578 2.46385 0.05105 H -0.534 0.32066 2.1605 H -1.94643 0.59418 1.16581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 estimate D2E/DX2 ! ! R2 R(1,6) 1.5383 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5417 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3556 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5383 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.5411 estimate D2E/DX2 ! ! R11 R(5,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,12) 1.07 estimate D2E/DX2 ! ! R13 R(6,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2886 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.3409 estimate D2E/DX2 ! ! A3 A(6,1,9) 120.3553 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0436 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0688 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0688 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0436 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2886 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.3409 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.3553 estimate D2E/DX2 ! ! A13 A(4,5,6) 110.5385 estimate D2E/DX2 ! ! A14 A(4,5,11) 110.2656 estimate D2E/DX2 ! ! A15 A(4,5,12) 108.0614 estimate D2E/DX2 ! ! A16 A(6,5,11) 108.6117 estimate D2E/DX2 ! ! A17 A(6,5,12) 109.722 estimate D2E/DX2 ! ! A18 A(11,5,12) 109.6334 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.5385 estimate D2E/DX2 ! ! A20 A(1,6,13) 108.0614 estimate D2E/DX2 ! ! A21 A(1,6,14) 110.2656 estimate D2E/DX2 ! ! A22 A(5,6,13) 109.722 estimate D2E/DX2 ! ! A23 A(5,6,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,6,14) 109.6334 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -4.9542 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 174.2995 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 176.4621 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -4.2843 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 37.3331 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -82.7473 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 157.4415 estimate D2E/DX2 ! ! D8 D(9,1,6,5) -144.0834 estimate D2E/DX2 ! ! D9 D(9,1,6,13) 95.8362 estimate D2E/DX2 ! ! D10 D(9,1,6,14) -23.975 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -12.8327 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 167.9138 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 167.9138 estimate D2E/DX2 ! ! D14 D(8,2,3,7) -11.3396 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -4.9542 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 176.4621 estimate D2E/DX2 ! ! D17 D(7,3,4,5) 174.2995 estimate D2E/DX2 ! ! D18 D(7,3,4,10) -4.2843 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 37.3331 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 157.4415 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -82.7473 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -144.0834 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -23.975 estimate D2E/DX2 ! ! D24 D(10,4,5,12) 95.8362 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -51.5413 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 67.5379 estimate D2E/DX2 ! ! D27 D(4,5,6,14) -172.6366 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -172.6366 estimate D2E/DX2 ! ! D29 D(11,5,6,13) -53.5574 estimate D2E/DX2 ! ! D30 D(11,5,6,14) 66.2681 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 67.5379 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -173.3829 estimate D2E/DX2 ! ! D33 D(12,5,6,14) -53.5574 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 -0.266794 -0.284395 0.137065 2 6 0 0.992402 -0.047261 -0.305394 3 6 0 1.750882 1.207172 0.172102 4 6 0 1.083115 2.196286 0.815000 5 6 0 -0.445730 2.103065 0.957184 6 6 0 -0.878151 0.644021 1.200343 7 1 0 2.800237 1.302461 -0.014107 8 1 0 1.463325 -0.735826 -0.975477 9 1 0 -0.820879 -1.121775 -0.232645 10 1 0 1.611250 3.043792 1.199325 11 1 0 -0.778411 2.699618 1.780803 12 1 0 -0.885784 2.463851 0.051046 13 1 0 -0.534002 0.320661 2.160500 14 1 0 -1.946431 0.594181 1.165811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355572 0.000000 3 C 2.509386 1.541719 0.000000 4 C 2.904416 2.509386 1.355572 0.000000 5 C 2.530727 2.878581 2.498816 1.538270 0.000000 6 C 1.538270 2.498816 2.878581 2.530727 1.541079 7 H 3.456536 2.274833 1.070000 2.105908 3.481476 8 H 2.105908 1.070000 2.274833 3.456536 3.929245 9 H 1.070000 2.108994 3.493103 3.966394 3.457748 10 H 3.966394 3.493103 2.108994 1.070000 2.274812 11 H 3.444991 3.877285 3.348527 2.156710 1.070000 12 H 2.818405 3.155997 2.923338 2.128798 1.070000 13 H 2.128798 2.923338 3.155997 2.818405 2.152377 14 H 2.156710 3.348527 3.877285 3.444991 2.138308 6 7 8 9 10 6 C 0.000000 7 H 3.929245 0.000000 8 H 3.481476 2.620339 0.000000 9 H 2.274812 4.363159 2.432764 0.000000 10 H 3.457748 2.432764 4.363159 5.031674 0.000000 11 H 2.138308 4.240338 4.942138 4.319585 2.483355 12 H 2.152377 3.865207 4.099999 3.597417 2.808925 13 H 1.070000 4.099999 3.865207 2.808925 3.597417 14 H 1.070000 4.942138 4.240338 2.483355 4.319585 11 12 13 14 11 H 0.000000 12 H 1.749050 0.000000 13 H 2.421434 3.027674 0.000000 14 H 2.485025 2.421434 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147156 1.444733 0.100160 2 6 0 -0.147156 0.756683 1.268134 3 6 0 0.147156 -0.756683 1.268134 4 6 0 0.147156 -1.444733 0.100160 5 6 0 -0.260148 -0.725296 -1.197064 6 6 0 0.260148 0.725296 -1.197064 7 1 0 0.339301 -1.265472 2.189607 8 1 0 -0.339301 1.265472 2.189607 9 1 0 -0.405672 2.482915 0.084431 10 1 0 0.405672 -2.482915 0.084431 11 1 0 0.146287 -1.233871 -2.046218 12 1 0 -1.328568 -0.725679 -1.255195 13 1 0 1.328568 0.725679 -1.255195 14 1 0 -0.146287 1.233871 -2.046218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005122 4.9030845 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698809781 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118731627E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 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 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872161 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872161 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908560 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 0.908560 0.000000 14 H 0.000000 0.916084 Mulliken charges: 1 1 C -0.166491 2 C -0.140273 3 C -0.140273 4 C -0.166491 5 C -0.124327 6 C -0.124327 7 H 0.127896 8 H 0.127896 9 H 0.127839 10 H 0.127839 11 H 0.083916 12 H 0.091440 13 H 0.091440 14 H 0.083916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 2 C -0.012377 3 C -0.012377 4 C -0.038652 5 C 0.051029 6 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809781D+02 E-N=-2.207552432942D+02 KE=-2.017325238198D+01 Symmetry A KE=-1.155693187440D+01 Symmetry B KE=-8.616320507580D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.024519237 0.043615382 0.021994487 2 6 0.000869565 0.057985695 0.038052557 3 6 -0.059652551 -0.035046139 -0.004943208 4 6 -0.031173887 -0.041018462 -0.018246274 5 6 0.056420030 -0.038551421 0.007060211 6 6 0.035429044 0.002708109 -0.058793940 7 1 0.017654172 -0.006482270 -0.005149164 8 1 0.013762654 -0.005777877 -0.012546274 9 1 -0.013600365 -0.013366729 -0.000787762 10 1 0.002793674 0.017583947 0.006874599 11 1 -0.009491200 0.020358987 0.026720502 12 1 -0.014307382 0.012634205 -0.030491408 13 1 0.011498912 -0.011538224 0.032073271 14 1 -0.034721903 -0.003105204 -0.001817599 ------------------------------------------------------------------- Cartesian Forces: Max 0.059652551 RMS 0.027407589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541595 RMS 0.014721112 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474740D-02 EMin= 4.85560870D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082089 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R2 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R3 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R4 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R5 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R6 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R7 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R8 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R9 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R10 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R11 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R12 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 A1 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A2 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A3 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A4 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A5 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A6 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A7 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A8 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A9 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A10 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A11 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A12 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A13 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A14 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A15 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A16 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A17 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A18 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A22 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A23 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 -0.08647 0.00007 0.00000 0.00991 0.00996 -0.07651 D2 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D3 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D4 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D5 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D6 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D7 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D8 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D9 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D10 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D11 -0.22397 -0.00270 0.00000 -0.01604 -0.01598 -0.23996 D12 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D13 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D14 -0.19791 -0.00136 0.00000 -0.01370 -0.01367 -0.21158 D15 -0.08647 0.00007 0.00000 0.00991 0.00996 -0.07651 D16 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D17 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D18 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D19 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D20 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D21 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D22 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D23 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D24 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D25 -0.89957 0.00353 0.00000 0.02053 0.02061 -0.87896 D26 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D27 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D28 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D29 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D30 1.15660 0.00178 0.00000 0.01429 0.01439 1.17099 D31 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D32 -3.02610 -0.00154 0.00000 -0.00489 -0.00493 -3.03103 D33 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.135302 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246907 -0.238462 0.156232 2 6 0 0.995586 0.001824 -0.283007 3 6 0 1.708800 1.173266 0.171624 4 6 0 1.051206 2.155045 0.802604 5 6 0 -0.428442 2.086798 0.950246 6 6 0 -0.857953 0.645659 1.186166 7 1 0 2.778052 1.230862 -0.027490 8 1 0 1.503601 -0.671288 -0.972284 9 1 0 -0.824167 -1.089501 -0.203081 10 1 0 1.570260 3.028798 1.194701 11 1 0 -0.760407 2.713300 1.801541 12 1 0 -0.880141 2.464773 0.010485 13 1 0 -0.501362 0.304800 2.179497 14 1 0 -1.963096 0.579977 1.144320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339573 0.000000 3 C 2.412054 1.444867 0.000000 4 C 2.798530 2.412054 1.339573 0.000000 5 C 2.463788 2.809962 2.451244 1.488560 0.000000 6 C 1.488560 2.451244 2.809962 2.463788 1.522176 7 H 3.367944 2.180140 1.089157 2.127244 3.459797 8 H 2.127244 1.089157 2.180140 3.367944 3.877622 9 H 1.089313 2.123412 3.417081 3.880142 3.402299 10 H 3.880142 3.417081 2.123412 1.089313 2.223045 11 H 3.418131 3.844600 3.335464 2.142770 1.107884 12 H 2.780235 3.109760 2.897685 2.110328 1.109076 13 H 2.110328 2.897685 3.109760 2.780235 2.166078 14 H 2.142770 3.335464 3.844600 3.418131 2.159477 6 7 8 9 10 6 C 0.000000 7 H 3.877622 0.000000 8 H 3.459797 2.476901 0.000000 9 H 2.223045 4.288462 2.486983 0.000000 10 H 3.402299 2.486983 4.288462 4.964621 0.000000 11 H 2.159477 4.250137 4.926994 4.299287 2.428951 12 H 2.166078 3.860875 4.059919 3.561125 2.779380 13 H 1.109076 4.059919 3.860875 2.779380 3.561125 14 H 1.107884 4.926994 4.250137 2.428951 4.299287 11 12 13 14 11 H 0.000000 12 H 1.812176 0.000000 13 H 2.451699 3.084408 0.000000 14 H 2.535639 2.451699 1.812176 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047328 1.398464 0.094723 2 6 0 -0.047328 0.720882 1.246408 3 6 0 0.047328 -0.720882 1.246408 4 6 0 -0.047328 -1.398464 0.094723 5 6 0 -0.347161 -0.677299 -1.172492 6 6 0 0.347161 0.677299 -1.172492 7 1 0 0.182160 -1.224980 2.202424 8 1 0 -0.182160 1.224980 2.202424 9 1 0 -0.064171 2.481481 0.059443 10 1 0 0.064171 -2.481481 0.059443 11 1 0 -0.000835 -1.267819 -2.043556 12 1 0 -1.445784 -0.536753 -1.230140 13 1 0 1.445784 0.536753 -1.230140 14 1 0 0.000835 1.267819 -2.043556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120180 5.1381497 2.7768500 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018555615 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.000000 0.000000 0.066239 Ang= 7.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725888942E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002314489 -0.000871412 0.002855348 2 6 0.001814918 -0.002179965 -0.001622283 3 6 0.003056521 0.000278928 -0.001121541 4 6 -0.002561466 0.002774211 -0.000108980 5 6 0.009340782 -0.007117064 0.009099622 6 6 0.000176263 0.003403119 -0.014460071 7 1 0.007789165 -0.000904033 -0.000335390 8 1 0.003548924 -0.003520559 -0.006050756 9 1 -0.004373441 -0.005495941 0.000581038 10 1 0.000894839 0.006853436 0.001378275 11 1 -0.003654842 0.005518992 0.004939497 12 1 -0.005915813 0.004759022 -0.006390305 13 1 0.000235571 -0.002542356 0.009589685 14 1 -0.008036931 -0.000956379 0.001645861 ------------------------------------------------------------------- Cartesian Forces: Max 0.014460071 RMS 0.004993428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530142 RMS 0.003798462 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= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59619 RFO step: Lambda=-4.64709626D-03 EMin= 4.83272858D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604810 RMS(Int)= 0.00119808 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 3.29D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R2 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R3 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R4 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R5 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R6 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R7 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R8 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R9 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R10 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R11 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R12 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 A1 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A2 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A3 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A4 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A5 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A6 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A7 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A8 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A9 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A10 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A11 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A12 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A13 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A14 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A15 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A16 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A17 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A18 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A22 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A23 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D2 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D3 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D4 -0.06245 0.00100 0.00015 0.04150 0.04175 -0.02070 D5 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D6 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D7 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D8 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60866 D9 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D10 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D11 -0.23996 0.00088 -0.00019 0.01859 0.01850 -0.22146 D12 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D13 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D14 -0.21158 -0.00058 -0.00016 -0.02590 -0.02590 -0.23748 D15 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D16 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D17 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D18 -0.06245 0.00100 0.00015 0.04150 0.04175 -0.02070 D19 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D20 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D21 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D22 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60866 D23 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D24 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D25 -0.87896 0.00160 0.00025 0.10286 0.10365 -0.77531 D26 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D27 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D28 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D29 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D30 1.17099 -0.00205 0.00017 0.03133 0.03161 1.20260 D31 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D32 -3.03103 0.00205 -0.00006 0.11190 0.11142 -2.91961 D33 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.157206 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235408 -0.260344 0.163249 2 6 0 1.014756 -0.015727 -0.281207 3 6 0 1.723662 1.177536 0.150656 4 6 0 1.061599 2.168383 0.783256 5 6 0 -0.414653 2.090590 0.982465 6 6 0 -0.879687 0.644968 1.158423 7 1 0 2.805562 1.228133 -0.052563 8 1 0 1.534201 -0.691236 -0.979942 9 1 0 -0.812816 -1.138584 -0.162588 10 1 0 1.569386 3.073792 1.148307 11 1 0 -0.733535 2.701993 1.869000 12 1 0 -0.904383 2.525126 0.065778 13 1 0 -0.584552 0.286372 2.184715 14 1 0 -1.999102 0.594849 1.082006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349181 0.000000 3 C 2.430147 1.453592 0.000000 4 C 2.822296 2.430147 1.349181 0.000000 5 C 2.496024 2.841944 2.469406 1.491662 0.000000 6 C 1.491662 2.469406 2.841944 2.496024 1.528739 7 H 3.392586 2.192363 1.101983 2.150366 3.490688 8 H 2.150366 1.101983 2.192363 3.392586 3.922707 9 H 1.100398 2.148231 3.449095 3.917153 3.449238 10 H 3.917153 3.449095 2.148231 1.100398 2.220495 11 H 3.454440 3.881483 3.363702 2.164737 1.123140 12 H 2.866333 3.203033 2.954627 2.122999 1.126486 13 H 2.122999 2.954627 3.203033 2.866333 2.174736 14 H 2.164737 3.363702 3.881483 3.454440 2.181200 6 7 8 9 10 6 C 0.000000 7 H 3.922707 0.000000 8 H 3.490688 2.482009 0.000000 9 H 2.220495 4.325057 2.525208 0.000000 10 H 3.449238 2.525208 4.325057 5.013725 0.000000 11 H 2.181200 4.288342 4.977258 4.345534 2.441532 12 H 2.174736 3.931906 4.169557 3.671962 2.755437 13 H 1.126486 4.169557 3.931906 2.755437 3.671962 14 H 1.123140 4.977258 4.288342 2.441532 4.345534 11 12 13 14 11 H 0.000000 12 H 1.819911 0.000000 13 H 2.440716 3.099065 0.000000 14 H 2.580906 2.440716 1.819911 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043850 1.410466 0.101383 2 6 0 -0.043850 0.725472 1.260426 3 6 0 0.043850 -0.725472 1.260426 4 6 0 -0.043850 -1.410466 0.101383 5 6 0 -0.306181 -0.700367 -1.183917 6 6 0 0.306181 0.700367 -1.183917 7 1 0 0.190132 -1.226353 2.231037 8 1 0 -0.190132 1.226353 2.231037 9 1 0 -0.045003 2.506459 0.059184 10 1 0 0.045003 -2.506459 0.059184 11 1 0 0.089962 -1.287313 -2.055701 12 1 0 -1.423072 -0.613120 -1.301866 13 1 0 1.423072 0.613120 -1.301866 14 1 0 -0.089962 1.287313 -2.055701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681050840 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007087 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678667745E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004301446 0.002931709 -0.000380383 2 6 -0.005077728 -0.000152843 0.000925659 3 6 -0.002461330 0.003094895 0.003320694 4 6 0.000287243 -0.004722406 -0.002204183 5 6 0.002199138 -0.005211753 0.000932890 6 6 0.002846717 0.003242651 -0.003774953 7 1 -0.002031070 0.000087521 0.000659807 8 1 -0.001285431 0.001206715 0.001208203 9 1 0.001253820 0.000731776 0.001605050 10 1 -0.001166431 -0.000765879 -0.001654272 11 1 0.001037247 -0.001720694 -0.001811572 12 1 -0.000521704 0.000714886 0.001944904 13 1 -0.002058899 0.000292172 -0.000491387 14 1 0.002676981 0.000271248 -0.000280457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211753 RMS 0.002266850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524754 RMS 0.001854701 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= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086402D-03 EMin= 3.87940956D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891844 RMS(Int)= 0.00137865 Iteration 2 RMS(Cart)= 0.00157779 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 3.32D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R2 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R3 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R4 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R5 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R6 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R7 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R8 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R9 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R10 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R11 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R12 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 A1 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A2 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A3 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A4 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A5 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A6 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A7 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A8 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A9 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A10 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A11 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A12 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A13 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A14 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A15 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A16 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A17 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A18 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A22 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A23 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D2 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D3 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D4 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D5 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D6 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D7 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D8 -2.60866 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D9 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D10 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D11 -0.22146 -0.00015 0.00010 0.01659 0.01673 -0.20472 D12 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D13 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D14 -0.23748 0.00013 -0.00014 0.03201 0.03184 -0.20564 D15 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D16 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D17 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D18 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D19 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D20 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D21 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D22 -2.60866 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D23 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D24 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D25 -0.77531 0.00028 0.00058 0.09086 0.09156 -0.68375 D26 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D27 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D28 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D29 -0.85851 0.00057 0.00040 0.10598 0.10637 -0.75214 D30 1.20260 0.00011 0.00018 0.08348 0.08385 1.28645 D31 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D32 -2.91961 0.00104 0.00062 0.12848 0.12888 -2.79073 D33 -0.85851 0.00057 0.00040 0.10598 0.10637 -0.75214 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.168359 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221552 -0.266073 0.172190 2 6 0 1.022498 -0.021461 -0.271933 3 6 0 1.722393 1.180744 0.137736 4 6 0 1.062790 2.168240 0.765840 5 6 0 -0.399558 2.082938 1.007056 6 6 0 -0.889025 0.650373 1.130589 7 1 0 2.799172 1.243132 -0.086261 8 1 0 1.549761 -0.709813 -0.951408 9 1 0 -0.780279 -1.169120 -0.115593 10 1 0 1.561324 3.094777 1.087526 11 1 0 -0.683838 2.653930 1.930718 12 1 0 -0.922066 2.577298 0.137526 13 1 0 -0.673644 0.275867 2.173108 14 1 0 -2.002947 0.625018 0.994462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343406 0.000000 3 C 2.423507 1.450165 0.000000 4 C 2.815642 2.423507 1.343406 0.000000 5 C 2.499309 2.843686 2.464213 1.484561 0.000000 6 C 1.484561 2.464213 2.843686 2.499309 1.518908 7 H 3.386631 2.188662 1.101599 2.144044 3.483173 8 H 2.144044 1.101599 2.188662 3.386631 3.928725 9 H 1.100221 2.142794 3.442295 3.913029 3.461383 10 H 3.913029 3.442295 2.142794 1.100221 2.208019 11 H 3.439847 3.862767 3.342904 2.154889 1.122496 12 H 2.928598 3.271473 2.990573 2.121735 1.128490 13 H 2.121735 2.990573 3.271473 2.928598 2.168019 14 H 2.154889 3.342904 3.862767 3.439847 2.167152 6 7 8 9 10 6 C 0.000000 7 H 3.928725 0.000000 8 H 3.483173 2.474570 0.000000 9 H 2.208019 4.316513 2.517665 0.000000 10 H 3.461383 2.517665 4.316513 5.011128 0.000000 11 H 2.167152 4.264964 4.960885 4.337326 2.438456 12 H 2.168019 3.959507 4.254504 3.757635 2.708784 13 H 1.128490 4.254504 3.959507 2.708784 3.757635 14 H 1.122496 4.960885 4.264964 2.438456 4.337326 11 12 13 14 11 H 0.000000 12 H 1.810569 0.000000 13 H 2.390406 3.082514 0.000000 14 H 2.594823 2.390406 1.810569 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040325 1.407243 0.106746 2 6 0 -0.040325 0.723960 1.260591 3 6 0 0.040325 -0.723960 1.260591 4 6 0 -0.040325 -1.407243 0.106746 5 6 0 -0.268271 -0.710494 -1.184185 6 6 0 0.268271 0.710494 -1.184185 7 1 0 0.168750 -1.225723 2.232837 8 1 0 -0.168750 1.225723 2.232837 9 1 0 -0.013810 2.505526 0.070261 10 1 0 0.013810 -2.505526 0.070261 11 1 0 0.194684 -1.282721 -2.031667 12 1 0 -1.380993 -0.684347 -1.370342 13 1 0 1.380993 0.684347 -1.370342 14 1 0 -0.194684 1.282721 -2.031667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848766863 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005752 Ang= -0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157323593E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000530735 -0.001598333 0.000153372 2 6 0.000929617 -0.002135481 -0.001678773 3 6 0.002756628 0.000696956 -0.000397494 4 6 0.000539737 0.001594820 -0.000158443 5 6 -0.002001462 0.001366574 -0.000398519 6 6 -0.001142785 -0.000139559 0.002169507 7 1 -0.001334866 0.000005281 0.000464272 8 1 -0.000840551 0.000843657 0.000761026 9 1 0.000594324 0.000507974 0.000274038 10 1 -0.000265321 -0.000636365 -0.000459347 11 1 0.000859858 -0.000554322 -0.000415112 12 1 0.000560769 0.000161044 0.001519905 13 1 -0.001048214 0.000029178 -0.001245353 14 1 0.000923002 -0.000141423 -0.000589078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756628 RMS 0.001062075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610852 RMS 0.000561811 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557832D-04 EMin= 2.47155411D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613163 RMS(Int)= 0.00173815 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054898 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054898 ClnCor: largest displacement from symmetrization is 4.23D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R2 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R3 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R4 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R5 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R6 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R7 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R8 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R9 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R10 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R11 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R12 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 A1 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A2 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A3 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A4 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A5 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A6 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A7 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A8 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A9 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A10 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A11 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A12 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A13 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A14 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A15 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A16 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A17 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A18 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A22 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A23 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D2 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D3 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D4 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D5 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D6 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70665 D7 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D8 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D9 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D10 -0.55149 -0.00002 -0.03950 -0.03569 -0.07547 -0.62696 D11 -0.20472 0.00016 0.00796 0.02403 0.03213 -0.17259 D12 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D13 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D14 -0.20564 -0.00013 0.01515 0.00165 0.01675 -0.18890 D15 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D16 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D17 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D18 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D19 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D20 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D21 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70665 D22 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D23 -0.55149 -0.00002 -0.03950 -0.03569 -0.07547 -0.62696 D24 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D25 -0.68375 0.00038 0.04357 0.06596 0.10955 -0.57419 D26 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D27 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D28 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D29 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D30 1.28645 0.00052 0.03990 0.08339 0.12357 1.41002 D31 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D32 -2.79073 0.00017 0.06133 0.07972 0.14073 -2.65000 D33 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.200979 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204999 -0.279278 0.190074 2 6 0 1.036854 -0.033989 -0.256283 3 6 0 1.722232 1.187732 0.114091 4 6 0 1.062069 2.175267 0.739038 5 6 0 -0.389682 2.081738 1.033546 6 6 0 -0.905128 0.654004 1.107607 7 1 0 2.791212 1.262143 -0.129805 8 1 0 1.570169 -0.733682 -0.914876 9 1 0 -0.745798 -1.199401 -0.071759 10 1 0 1.556251 3.113582 1.027128 11 1 0 -0.620910 2.604816 1.998216 12 1 0 -0.941355 2.639407 0.224152 13 1 0 -0.779998 0.262789 2.157250 14 1 0 -2.005889 0.650723 0.893176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342237 0.000000 3 C 2.423244 1.448973 0.000000 4 C 2.816313 2.423244 1.342237 0.000000 5 C 2.513951 2.859189 2.470794 1.484272 0.000000 6 C 1.484272 2.470794 2.859189 2.513951 1.519735 7 H 3.384609 2.184886 1.098972 2.139771 3.484710 8 H 2.139771 1.098972 2.184886 3.384609 3.945117 9 H 1.098930 2.137776 3.438622 3.913331 3.480573 10 H 3.913331 3.438622 2.137776 1.098930 2.202589 11 H 3.429339 3.846329 3.323909 2.145334 1.121457 12 H 3.010333 3.360234 3.035486 2.119963 1.127146 13 H 2.119963 3.035486 3.360234 3.010333 2.173392 14 H 2.145334 3.323909 3.846329 3.429339 2.163247 6 7 8 9 10 6 C 0.000000 7 H 3.945117 0.000000 8 H 3.484710 2.467914 0.000000 9 H 2.202589 4.309642 2.508276 0.000000 10 H 3.480573 2.508276 4.309642 5.010869 0.000000 11 H 2.163247 4.239554 4.942924 4.332720 2.437598 12 H 2.173392 3.994271 4.356933 3.855159 2.666018 13 H 1.127146 4.356933 3.994271 2.666018 3.855159 14 H 1.121457 4.942924 4.239554 2.437598 4.332720 11 12 13 14 11 H 0.000000 12 H 1.803105 0.000000 13 H 2.352805 3.067771 0.000000 14 H 2.637758 2.352805 1.803105 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033900 1.407748 0.113063 2 6 0 -0.033900 0.723693 1.265917 3 6 0 0.033900 -0.723693 1.265917 4 6 0 -0.033900 -1.407748 0.113063 5 6 0 -0.225342 -0.725686 -1.191239 6 6 0 0.225342 0.725686 -1.191239 7 1 0 0.149479 -1.224870 2.237103 8 1 0 -0.149479 1.224870 2.237103 9 1 0 -0.010623 2.505412 0.084808 10 1 0 0.010623 -2.505412 0.084808 11 1 0 0.322186 -1.278920 -1.998587 12 1 0 -1.321121 -0.779386 -1.449776 13 1 0 1.321121 0.779386 -1.449776 14 1 0 -0.322186 1.278920 -1.998587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561547 5.0598502 2.6819145 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831907955 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 -0.008874 Ang= -1.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685694762E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001078517 -0.000138195 0.000753859 2 6 0.000407855 -0.000698441 -0.001377938 3 6 0.001574452 -0.000075137 0.000261409 4 6 -0.000893802 0.000907876 0.000357044 5 6 -0.000627133 0.000523431 -0.000376237 6 6 -0.000215967 -0.000194418 0.000851111 7 1 0.000493710 0.000283000 -0.000304160 8 1 0.000261071 -0.000577547 -0.000120968 9 1 -0.000204237 -0.000490201 -0.000029630 10 1 0.000209338 0.000488210 0.000026756 11 1 0.000306640 0.000074775 0.000807613 12 1 0.000246368 -0.000466278 0.000349928 13 1 0.000068334 0.000343468 -0.000527183 14 1 -0.000548112 0.000019457 -0.000671604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574452 RMS 0.000575862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867528 RMS 0.000461381 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81621481D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108617 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 1.28D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R2 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R3 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R4 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R5 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R6 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R7 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R8 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R9 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R10 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R11 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R12 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 A1 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A2 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A3 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A4 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A5 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A6 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A7 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A8 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A9 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A10 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A11 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A12 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A13 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A14 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A15 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A16 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A17 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A18 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A22 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A23 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D2 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D3 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D4 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D5 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D6 -1.70665 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D7 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D8 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D9 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D10 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D11 -0.17259 0.00005 0.01555 0.00465 0.02029 -0.15230 D12 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D13 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D14 -0.18890 0.00026 0.00810 0.04194 0.05001 -0.13889 D15 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D16 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D17 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D18 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D19 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D20 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D21 -1.70665 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D22 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D23 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D24 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D25 -0.57419 0.00015 0.05301 0.02536 0.07838 -0.49581 D26 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D27 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D28 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D29 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D30 1.41002 0.00027 0.05979 0.02767 0.08767 1.49768 D31 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D32 -2.65000 -0.00003 0.06810 0.02331 0.09115 -2.55884 D33 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.141284 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197270 -0.285928 0.199635 2 6 0 1.045339 -0.042160 -0.248311 3 6 0 1.723523 1.192088 0.100612 4 6 0 1.061061 2.179294 0.725692 5 6 0 -0.381997 2.079317 1.054802 6 6 0 -0.917362 0.658200 1.088913 7 1 0 2.784810 1.282277 -0.171806 8 1 0 1.589362 -0.758806 -0.880079 9 1 0 -0.725644 -1.220666 -0.037981 10 1 0 1.548927 3.129840 0.986124 11 1 0 -0.576138 2.564931 2.048392 12 1 0 -0.950803 2.676226 0.287824 13 1 0 -0.851772 0.257667 2.139326 14 1 0 -2.007008 0.673572 0.818412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343188 0.000000 3 C 2.425651 1.450879 0.000000 4 C 2.817348 2.425651 1.343188 0.000000 5 C 2.521868 2.869853 2.476059 1.483484 0.000000 6 C 1.483484 2.476059 2.869853 2.521868 1.518997 7 H 3.389695 2.187634 1.099397 2.140432 3.488338 8 H 2.140432 1.099397 2.187634 3.389695 3.960425 9 H 1.099716 2.137638 3.440787 3.916023 3.493158 10 H 3.916023 3.440787 2.137638 1.099716 2.199268 11 H 3.418895 3.834183 3.311644 2.139784 1.122824 12 H 3.057767 3.414915 3.064267 2.118081 1.126098 13 H 2.118081 3.064267 3.414915 3.057767 2.171472 14 H 2.139784 3.311644 3.834183 3.418895 2.161633 6 7 8 9 10 6 C 0.000000 7 H 3.960425 0.000000 8 H 3.488338 2.469163 0.000000 9 H 2.199268 4.313458 2.506332 0.000000 10 H 3.493158 2.506332 4.313458 5.014914 0.000000 11 H 2.161633 4.227346 4.930777 4.325049 2.442015 12 H 2.171472 4.013621 4.428982 3.916964 2.634775 13 H 1.126098 4.428982 4.013621 2.634775 3.916964 14 H 1.122824 4.930777 4.227346 2.442015 4.325049 11 12 13 14 11 H 0.000000 12 H 1.803431 0.000000 13 H 2.325449 3.047506 0.000000 14 H 2.671606 2.325449 1.803431 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029961 1.408355 0.115491 2 6 0 -0.029961 0.724821 1.270197 3 6 0 0.029961 -0.724821 1.270197 4 6 0 -0.029961 -1.408355 0.115491 5 6 0 -0.194585 -0.734149 -1.195642 6 6 0 0.194585 0.734149 -1.195642 7 1 0 0.118534 -1.228878 2.243210 8 1 0 -0.118534 1.228878 2.243210 9 1 0 0.002551 2.507456 0.090938 10 1 0 -0.002551 -2.507456 0.090938 11 1 0 0.411347 -1.270891 -1.973773 12 1 0 -1.273769 -0.836263 -1.500652 13 1 0 1.273769 0.836263 -1.500652 14 1 0 -0.411347 1.270891 -1.973773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447741 2.6652350 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840391374 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005237 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439219202E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000763890 -0.000145083 0.000259694 2 6 0.000371771 0.000373589 0.001085531 3 6 -0.000896346 -0.000168878 -0.000790065 4 6 0.000153727 -0.000213009 -0.000776539 5 6 0.000079393 0.000766671 0.000415027 6 6 -0.000696672 -0.000525783 -0.000067347 7 1 0.000180614 -0.000057554 0.000192406 8 1 -0.000051727 0.000007257 -0.000265001 9 1 -0.000164007 -0.000071890 -0.000326546 10 1 0.000229298 0.000046411 0.000289771 11 1 0.000107571 0.000068844 0.000313703 12 1 0.000016438 -0.000078923 -0.000125767 13 1 0.000144259 0.000016213 0.000035255 14 1 -0.000238207 -0.000017865 -0.000240123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085531 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818357 RMS 0.000194968 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59533948D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47861 -0.29446 Iteration 1 RMS(Cart)= 0.01257639 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 6.38D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R2 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R3 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R4 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R5 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R6 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R7 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R8 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R9 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R10 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R11 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R12 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 A1 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A2 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A3 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A4 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A5 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A6 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A7 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A8 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A9 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A10 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A11 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A12 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A13 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A14 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A15 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A16 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A17 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A18 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A22 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A23 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D2 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D3 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D4 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D5 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D6 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D7 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D8 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D9 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D10 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D11 -0.15230 0.00021 0.00573 0.00864 0.01444 -0.13786 D12 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D13 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D14 -0.13889 -0.00029 -0.00428 -0.00227 -0.00658 -0.14547 D15 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D16 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D17 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D18 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D19 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D20 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D21 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D22 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D23 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D24 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D25 -0.49581 0.00030 0.01782 0.01194 0.02975 -0.46606 D26 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D27 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D28 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D29 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D30 1.49768 0.00015 0.02024 0.00975 0.03013 1.52781 D31 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D32 -2.55884 -0.00012 0.02465 0.00549 0.02997 -2.52887 D33 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.044865 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-3.006700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192786 -0.289231 0.205986 2 6 0 1.049635 -0.045762 -0.241620 3 6 0 1.721858 1.194664 0.092439 4 6 0 1.059566 2.181431 0.717657 5 6 0 -0.379925 2.078998 1.061154 6 6 0 -0.921314 0.659253 1.083620 7 1 0 2.782622 1.286884 -0.182065 8 1 0 1.593989 -0.764366 -0.871194 9 1 0 -0.719506 -1.225580 -0.030559 10 1 0 1.548064 3.132696 0.975731 11 1 0 -0.560852 2.553086 2.063317 12 1 0 -0.955333 2.686639 0.307928 13 1 0 -0.874349 0.257832 2.134489 14 1 0 -2.006639 0.679309 0.794670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342847 0.000000 3 C 2.425015 1.449875 0.000000 4 C 2.816800 2.425015 1.342847 0.000000 5 C 2.524844 2.873233 2.477488 1.483447 0.000000 6 C 1.483447 2.477488 2.873233 2.524844 1.519632 7 H 3.389362 2.186947 1.099580 2.139775 3.489232 8 H 2.139775 1.099580 2.186947 3.389362 3.964218 9 H 1.100062 2.136908 3.439908 3.915692 3.496768 10 H 3.915692 3.439908 2.136908 1.100062 2.198799 11 H 3.415247 3.828892 3.307633 2.138851 1.123310 12 H 3.073706 3.433353 3.072422 2.117293 1.125909 13 H 2.117293 3.072422 3.433353 3.073706 2.170978 14 H 2.138851 3.307633 3.828892 3.415247 2.162485 6 7 8 9 10 6 C 0.000000 7 H 3.964218 0.000000 8 H 3.489232 2.468881 0.000000 9 H 2.198799 4.312810 2.504325 0.000000 10 H 3.496768 2.504325 4.312810 5.014883 0.000000 11 H 2.162485 4.221827 4.925463 4.322939 2.442605 12 H 2.170978 4.021406 4.449585 3.933909 2.629053 13 H 1.125909 4.449585 4.021406 2.629053 3.933909 14 H 1.123310 4.925463 4.221827 2.442605 4.322939 11 12 13 14 11 H 0.000000 12 H 1.804118 0.000000 13 H 2.317657 3.040063 0.000000 14 H 2.685294 2.317657 1.804118 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027094 1.408139 0.116788 2 6 0 -0.027094 0.724431 1.271276 3 6 0 0.027094 -0.724431 1.271276 4 6 0 -0.027094 -1.408139 0.116788 5 6 0 -0.182483 -0.737577 -1.197297 6 6 0 0.182483 0.737577 -1.197297 7 1 0 0.116902 -1.228893 2.244174 8 1 0 -0.116902 1.228893 2.244174 9 1 0 -0.006892 2.507432 0.093620 10 1 0 0.006892 -2.507432 0.093620 11 1 0 0.443861 -1.267158 -1.964800 12 1 0 -1.255213 -0.857284 -1.517597 13 1 0 1.255213 0.857284 -1.517597 14 1 0 -0.443861 1.267158 -1.964800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623857790 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002889 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188438E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000044306 -0.000074931 -0.000026597 2 6 -0.000029725 0.000281971 -0.000191189 3 6 -0.000013929 -0.000264936 0.000215776 4 6 0.000076178 0.000027913 -0.000041265 5 6 0.000070548 0.000488205 0.000177794 6 6 -0.000370114 -0.000371302 -0.000009064 7 1 0.000047746 0.000057050 -0.000103001 8 1 0.000065892 -0.000101396 0.000038994 9 1 -0.000002387 -0.000082431 0.000014239 10 1 0.000032003 0.000070874 -0.000030920 11 1 0.000098733 -0.000030246 0.000042326 12 1 -0.000071252 0.000060608 -0.000118258 13 1 0.000032743 -0.000045580 0.000139948 14 1 0.000019258 -0.000015799 -0.000108784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488205 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553105 RMS 0.000084410 Search for a local minimum. Step number 7 out of a maximum of 81 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 5 6 7 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33049098D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05208 Iteration 1 RMS(Cart)= 0.00912381 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 9.51D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R2 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R3 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R4 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R5 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R6 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R7 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R8 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R9 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R10 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R11 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R12 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 A1 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A2 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A3 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A4 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A5 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A6 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A7 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A8 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A9 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A10 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A11 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A12 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A13 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A14 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A15 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A16 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A17 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A18 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A22 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A23 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D2 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D3 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D4 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D5 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D6 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D7 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D8 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D9 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D10 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D11 -0.13786 -0.00006 0.00455 -0.00068 0.00389 -0.13396 D12 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D13 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D14 -0.14547 0.00009 0.00725 0.00413 0.01137 -0.13411 D15 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D16 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D17 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D18 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D19 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D20 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D21 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D22 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D23 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D24 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D25 -0.46606 0.00003 0.01636 0.00185 0.01821 -0.44785 D26 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D27 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D28 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D29 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D30 1.52781 0.00008 0.01830 0.00190 0.02027 1.54808 D31 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D32 -2.52887 -0.00004 0.01965 0.00037 0.01994 -2.50893 D33 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031370 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190909 -0.290844 0.208347 2 6 0 1.051270 -0.046962 -0.239460 3 6 0 1.721430 1.195393 0.089600 4 6 0 1.059291 2.182418 0.714395 5 6 0 -0.378235 2.078949 1.065956 6 6 0 -0.924360 0.659830 1.079582 7 1 0 2.780281 1.290765 -0.191493 8 1 0 1.598311 -0.769019 -0.862881 9 1 0 -0.714559 -1.230274 -0.023555 10 1 0 1.546974 3.135885 0.966554 11 1 0 -0.550359 2.544479 2.073844 12 1 0 -0.957238 2.695095 0.322262 13 1 0 -0.890516 0.256428 2.130335 14 1 0 -2.006350 0.683708 0.778070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342764 0.000000 3 C 2.424880 1.449429 0.000000 4 C 2.817110 2.424880 1.342764 0.000000 5 C 2.527154 2.875256 2.478415 1.483503 0.000000 6 C 1.483503 2.478415 2.875256 2.527154 1.520637 7 H 3.389591 2.186617 1.099670 2.139506 3.489791 8 H 2.139506 1.099670 2.186617 3.389591 3.967124 9 H 1.100235 2.136584 3.439580 3.916323 3.500159 10 H 3.916323 3.439580 2.136584 1.100235 2.198505 11 H 3.412966 3.825200 3.304283 2.137794 1.123469 12 H 3.084813 3.445071 3.078718 2.117308 1.126038 13 H 2.117308 3.078718 3.445071 3.084813 2.171846 14 H 2.137794 3.304283 3.825200 3.412966 2.163408 6 7 8 9 10 6 C 0.000000 7 H 3.967124 0.000000 8 H 3.489791 2.467899 0.000000 9 H 2.198505 4.312510 2.503316 0.000000 10 H 3.500159 2.503316 4.312510 5.015794 0.000000 11 H 2.163408 4.218615 4.921423 4.321436 2.444311 12 H 2.171846 4.025561 4.464917 3.948039 2.623068 13 H 1.126038 4.464917 4.025561 2.623068 3.948039 14 H 1.123469 4.921423 4.218615 2.444311 4.321436 11 12 13 14 11 H 0.000000 12 H 1.804515 0.000000 13 H 2.313887 3.036557 0.000000 14 H 2.694700 2.313887 1.804515 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026314 1.408309 0.117558 2 6 0 -0.026314 0.724236 1.271808 3 6 0 0.026314 -0.724236 1.271808 4 6 0 -0.026314 -1.408309 0.117558 5 6 0 -0.175615 -0.739759 -1.198319 6 6 0 0.175615 0.739759 -1.198319 7 1 0 0.110063 -1.229031 2.245174 8 1 0 -0.110063 1.229031 2.245174 9 1 0 -0.004640 2.507893 0.095758 10 1 0 0.004640 -2.507893 0.095758 11 1 0 0.463380 -1.265161 -1.958465 12 1 0 -1.244145 -0.870214 -1.528751 13 1 0 1.244145 0.870214 -1.528751 14 1 0 -0.463380 1.265161 -1.958465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749641 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001204 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541021E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000086684 -0.000003608 0.000078893 2 6 0.000026672 -0.000104850 0.000050962 3 6 0.000026249 0.000084198 -0.000080770 4 6 -0.000089851 0.000072499 0.000020540 5 6 0.000033214 -0.000057007 0.000126972 6 6 -0.000055066 0.000065534 -0.000114664 7 1 0.000054940 0.000002802 0.000013453 8 1 0.000008031 -0.000027376 -0.000048921 9 1 -0.000014612 0.000012437 -0.000003069 10 1 -0.000009528 -0.000003017 0.000016665 11 1 0.000023416 -0.000073221 -0.000043402 12 1 -0.000023946 -0.000035275 -0.000021474 13 1 0.000026552 0.000034258 0.000020006 14 1 0.000080611 0.000032626 -0.000015191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126972 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 RMS 0.000038762 Search for a local minimum. Step number 8 out of a maximum of 81 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 5 6 7 8 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54797476D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334696 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 3.73D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R2 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R3 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R4 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R5 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R6 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R7 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R8 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R9 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R10 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R11 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R12 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 A1 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A2 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A3 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A4 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A5 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A6 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A7 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A8 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A9 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A10 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A11 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A12 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A13 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A14 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A15 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A16 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A17 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A18 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A22 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A23 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D2 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D3 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D4 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D5 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D6 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D7 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D8 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D9 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D10 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D11 -0.13396 0.00004 0.00266 0.00031 0.00297 -0.13099 D12 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D13 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D14 -0.13411 -0.00002 0.00108 0.00014 0.00121 -0.13289 D15 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D16 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D17 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D18 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D19 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D20 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D21 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D22 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D23 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D24 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D25 -0.44785 0.00002 0.00668 0.00039 0.00707 -0.44078 D26 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D27 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D28 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D29 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D30 1.54808 0.00000 0.00714 0.00033 0.00750 1.55558 D31 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D32 -2.50893 0.00001 0.00757 0.00031 0.00784 -2.50109 D33 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011771 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190149 -0.291477 0.209519 2 6 0 1.052130 -0.047811 -0.238247 3 6 0 1.721262 1.195972 0.087997 4 6 0 1.059002 2.182868 0.712957 5 6 0 -0.377539 2.078605 1.067629 6 6 0 -0.925207 0.660234 1.077994 7 1 0 2.779710 1.292244 -0.194567 8 1 0 1.599675 -0.770808 -0.860254 9 1 0 -0.713160 -1.231677 -0.020885 10 1 0 1.546177 3.137053 0.963545 11 1 0 -0.546532 2.540648 2.077627 12 1 0 -0.958191 2.697646 0.327611 13 1 0 -0.896314 0.256512 2.128788 14 1 0 -2.005834 0.685844 0.771841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342805 0.000000 3 C 2.425029 1.449541 0.000000 4 C 2.817129 2.425029 1.342805 0.000000 5 C 2.527599 2.875919 2.478645 1.483345 0.000000 6 C 1.483345 2.478645 2.875919 2.527599 1.520469 7 H 3.389915 2.186821 1.099738 2.139543 3.489945 8 H 2.139543 1.099738 2.186821 3.389915 3.968030 9 H 1.100274 2.136594 3.439730 3.916402 3.500781 10 H 3.916402 3.439730 2.136594 1.100274 2.198142 11 H 3.411418 3.823495 3.302979 2.137305 1.123450 12 H 3.088477 3.449510 3.080893 2.117205 1.126053 13 H 2.117205 3.080893 3.449510 3.088477 2.171453 14 H 2.137305 3.302979 3.823495 3.411418 2.163012 6 7 8 9 10 6 C 0.000000 7 H 3.968030 0.000000 8 H 3.489945 2.468158 0.000000 9 H 2.198142 4.312827 2.503227 0.000000 10 H 3.500781 2.503227 4.312827 5.015925 0.000000 11 H 2.163012 4.217258 4.919664 4.319949 2.444649 12 H 2.171453 4.027372 4.470332 3.952350 2.620944 13 H 1.126053 4.470332 4.027372 2.620944 3.952350 14 H 1.123450 4.919664 4.217258 2.444649 4.319949 11 12 13 14 11 H 0.000000 12 H 1.804624 0.000000 13 H 2.311329 3.034337 0.000000 14 H 2.697210 2.311329 1.804624 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025732 1.408329 0.117705 2 6 0 -0.025732 0.724314 1.272087 3 6 0 0.025732 -0.724314 1.272087 4 6 0 -0.025732 -1.408329 0.117705 5 6 0 -0.172706 -0.740357 -1.198549 6 6 0 0.172706 0.740357 -1.198549 7 1 0 0.108489 -1.229301 2.245515 8 1 0 -0.108489 1.229301 2.245515 9 1 0 -0.005057 2.507958 0.095984 10 1 0 0.005057 -2.507958 0.095984 11 1 0 0.471249 -1.263590 -1.955972 12 1 0 -1.239500 -0.874894 -1.532983 13 1 0 1.239500 0.874894 -1.532983 14 1 0 -0.471249 1.263590 -1.955972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076736 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000584 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114657998E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000035665 -0.000038308 -0.000002167 2 6 -0.000008121 0.000021235 0.000004404 3 6 -0.000017586 -0.000011203 0.000010075 4 6 0.000034881 0.000010778 -0.000037567 5 6 0.000006221 0.000032453 0.000083546 6 6 -0.000079034 -0.000004039 -0.000042534 7 1 -0.000003545 -0.000002398 0.000000310 8 1 -0.000000244 0.000003877 0.000001824 9 1 0.000005860 0.000008119 0.000000847 10 1 -0.000002846 -0.000009296 -0.000002545 11 1 0.000007193 -0.000012673 -0.000020008 12 1 -0.000008893 -0.000000409 -0.000011451 13 1 0.000005785 0.000001621 0.000013202 14 1 0.000024664 0.000000241 0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083546 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030539 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 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 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35684 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679047D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03907 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224185 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 1.77D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R2 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R3 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R4 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R5 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R6 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R7 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R8 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R9 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R10 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R11 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R12 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 A1 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A2 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A3 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A4 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A5 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A6 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A7 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A8 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A9 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A10 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A11 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A12 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A13 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A14 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A15 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A16 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A17 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A18 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A22 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A23 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D2 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D3 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D4 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D5 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D6 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D7 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D8 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D9 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D10 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D11 -0.13099 0.00000 0.00147 -0.00015 0.00132 -0.12967 D12 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D13 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D14 -0.13289 0.00000 0.00153 0.00003 0.00156 -0.13133 D15 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D16 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D17 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D18 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D19 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D20 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D21 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D22 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D23 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D24 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D25 -0.44078 0.00002 0.00453 0.00038 0.00491 -0.43587 D26 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D27 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D28 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D29 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D30 1.55558 0.00000 0.00489 -0.00004 0.00485 1.56043 D31 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D32 -2.50109 0.00000 0.00491 0.00018 0.00509 -2.49600 D33 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007725 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189599 -0.291932 0.210261 2 6 0 1.052620 -0.048213 -0.237561 3 6 0 1.721126 1.196235 0.087111 4 6 0 1.058874 2.183158 0.711977 5 6 0 -0.377095 2.078476 1.068840 6 6 0 -0.925907 0.660463 1.076927 7 1 0 2.779203 1.293094 -0.196665 8 1 0 1.600649 -0.771841 -0.858419 9 1 0 -0.711989 -1.232736 -0.019128 10 1 0 1.545815 3.137795 0.961333 11 1 0 -0.543992 2.538330 2.080174 12 1 0 -0.958741 2.699508 0.331258 13 1 0 -0.900297 0.256419 2.127695 14 1 0 -2.005639 0.687094 0.767753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342778 0.000000 3 C 2.425011 1.449471 0.000000 4 C 2.817175 2.425011 1.342778 0.000000 5 C 2.528072 2.876382 2.478845 1.483346 0.000000 6 C 1.483346 2.478845 2.876382 2.528072 1.520533 7 H 3.389939 2.186748 1.099744 2.139481 3.490064 8 H 2.139481 1.099744 2.186748 3.389939 3.968640 9 H 1.100283 2.136505 3.439657 3.916478 3.501421 10 H 3.916478 3.439657 2.136505 1.100283 2.198021 11 H 3.410653 3.822470 3.302163 2.137122 1.123440 12 H 3.091105 3.452405 3.082389 2.117152 1.126064 13 H 2.117152 3.082389 3.452405 3.091105 2.171360 14 H 2.137122 3.302163 3.822470 3.410653 2.163042 6 7 8 9 10 6 C 0.000000 7 H 3.968640 0.000000 8 H 3.490064 2.467968 0.000000 9 H 2.198021 4.312744 2.503024 0.000000 10 H 3.501421 2.503024 4.312744 5.016027 0.000000 11 H 2.163042 4.216425 4.918541 4.319286 2.445089 12 H 2.171360 4.028515 4.473932 3.955527 2.619521 13 H 1.126064 4.473932 4.028515 2.619521 3.955527 14 H 1.123440 4.918541 4.216425 2.445089 4.319286 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.310050 3.033032 0.000000 14 H 2.699247 2.310050 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025470 1.408357 0.117889 2 6 0 -0.025470 0.724288 1.272231 3 6 0 0.025470 -0.724288 1.272231 4 6 0 -0.025470 -1.408357 0.117889 5 6 0 -0.170798 -0.740833 -1.198776 6 6 0 0.170798 0.740833 -1.198776 7 1 0 0.107287 -1.229311 2.245727 8 1 0 -0.107287 1.229311 2.245727 9 1 0 -0.004988 2.508008 0.096402 10 1 0 0.004988 -2.508008 0.096402 11 1 0 0.476304 -1.262782 -1.954385 12 1 0 -1.236442 -0.878085 -1.535802 13 1 0 1.236442 0.878085 -1.535802 14 1 0 -0.476304 1.262782 -1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234806 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000358 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893464. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874279E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004838 -0.000004020 -0.000004081 2 6 -0.000005762 -0.000008713 0.000005403 3 6 -0.000001594 0.000011583 -0.000001260 4 6 0.000003517 0.000004536 0.000004825 5 6 0.000010800 0.000000911 0.000010530 6 6 -0.000004658 -0.000003308 -0.000013990 7 1 -0.000001178 -0.000002237 0.000001073 8 1 -0.000000059 0.000002720 -0.000000376 9 1 0.000001504 0.000003939 0.000003725 10 1 -0.000004405 -0.000002807 -0.000002091 11 1 0.000003173 -0.000002262 -0.000009959 12 1 -0.000003536 0.000007946 -0.000003331 13 1 -0.000002943 -0.000005417 0.000006981 14 1 0.000009980 -0.000002871 0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013990 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 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 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27920 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76542230D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 4.02D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R2 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R3 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R4 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R5 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R6 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R7 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R8 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R9 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R10 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R11 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R12 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 A1 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A2 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A3 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A4 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A5 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A6 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A7 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A8 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A9 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A10 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A11 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A12 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A13 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A14 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A15 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A16 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A17 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A18 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A22 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A23 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D2 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D3 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D4 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D5 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D6 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D7 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D8 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D9 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D10 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D11 -0.12967 0.00000 0.00025 0.00008 0.00033 -0.12934 D12 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D13 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D14 -0.13133 0.00000 0.00026 -0.00006 0.00020 -0.13113 D15 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D16 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D17 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D18 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D19 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D20 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D21 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D22 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D23 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D24 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D25 -0.43587 0.00000 0.00072 0.00007 0.00079 -0.43508 D26 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D27 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D28 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D29 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D30 1.56043 0.00000 0.00080 0.00003 0.00083 1.56126 D31 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D32 -2.49600 0.00000 0.00080 0.00009 0.00089 -2.49511 D33 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5156 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6608 -DE/DX = 0.0 ! ! A3 A(6,1,9) 115.7937 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.9957 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5171 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.4872 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9957 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.5156 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6608 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7937 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6138 -DE/DX = 0.0 ! ! A14 A(4,5,11) 109.3598 -DE/DX = 0.0 ! ! A15 A(4,5,12) 107.6697 -DE/DX = 0.0 ! ! A16 A(6,5,11) 108.8639 -DE/DX = 0.0 ! ! A17 A(6,5,12) 109.3521 -DE/DX = 0.0 ! ! A18 A(11,5,12) 106.6883 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6138 -DE/DX = 0.0 ! ! A20 A(1,6,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(1,6,14) 109.3598 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.3521 -DE/DX = 0.0 ! ! A23 A(5,6,14) 108.8639 -DE/DX = 0.0 ! ! A24 A(13,6,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.3906 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.5841 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.4656 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 18.0674 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -103.8353 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 140.6097 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -163.8941 -DE/DX = 0.0 ! ! D9 D(9,1,6,13) 74.2032 -DE/DX = 0.0 ! ! D10 D(9,1,6,14) -41.3519 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -7.4298 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 172.5227 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 172.5227 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -7.5248 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.6591 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.5841 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 178.3906 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) 0.4656 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 18.0674 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 140.6097 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -103.8353 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -163.8941 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -41.3519 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) 74.2032 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -24.9734 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 96.0081 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) -147.7835 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -147.7835 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -26.8021 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) 89.4063 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 96.0081 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -143.0105 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -26.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189599 -0.291932 0.210261 2 6 0 1.052620 -0.048213 -0.237561 3 6 0 1.721126 1.196235 0.087111 4 6 0 1.058874 2.183158 0.711977 5 6 0 -0.377095 2.078476 1.068840 6 6 0 -0.925907 0.660463 1.076927 7 1 0 2.779203 1.293094 -0.196665 8 1 0 1.600649 -0.771841 -0.858419 9 1 0 -0.711989 -1.232736 -0.019128 10 1 0 1.545815 3.137795 0.961333 11 1 0 -0.543992 2.538330 2.080174 12 1 0 -0.958741 2.699508 0.331258 13 1 0 -0.900297 0.256419 2.127695 14 1 0 -2.005639 0.687094 0.767753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342778 0.000000 3 C 2.425011 1.449471 0.000000 4 C 2.817175 2.425011 1.342778 0.000000 5 C 2.528072 2.876382 2.478845 1.483346 0.000000 6 C 1.483346 2.478845 2.876382 2.528072 1.520533 7 H 3.389939 2.186748 1.099744 2.139481 3.490064 8 H 2.139481 1.099744 2.186748 3.389939 3.968640 9 H 1.100283 2.136505 3.439657 3.916478 3.501421 10 H 3.916478 3.439657 2.136505 1.100283 2.198021 11 H 3.410653 3.822470 3.302163 2.137122 1.123440 12 H 3.091105 3.452405 3.082389 2.117152 1.126064 13 H 2.117152 3.082389 3.452405 3.091105 2.171360 14 H 2.137122 3.302163 3.822470 3.410653 2.163042 6 7 8 9 10 6 C 0.000000 7 H 3.968640 0.000000 8 H 3.490064 2.467968 0.000000 9 H 2.198021 4.312744 2.503024 0.000000 10 H 3.501421 2.503024 4.312744 5.016027 0.000000 11 H 2.163042 4.216425 4.918541 4.319286 2.445089 12 H 2.171360 4.028515 4.473932 3.955527 2.619521 13 H 1.126064 4.473932 4.028515 2.619521 3.955527 14 H 1.123440 4.918541 4.216425 2.445089 4.319286 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.310050 3.033032 0.000000 14 H 2.699247 2.310050 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025470 1.408357 0.117889 2 6 0 -0.025470 0.724288 1.272231 3 6 0 0.025470 -0.724288 1.272231 4 6 0 -0.025470 -1.408357 0.117889 5 6 0 -0.170798 -0.740833 -1.198776 6 6 0 0.170798 0.740833 -1.198776 7 1 0 0.107287 -1.229311 2.245727 8 1 0 -0.107287 1.229311 2.245727 9 1 0 -0.004988 2.508008 0.096402 10 1 0 0.004988 -2.508008 0.096402 11 1 0 0.476304 -1.262782 -1.954385 12 1 0 -1.236442 -0.878085 -1.535802 13 1 0 1.236442 0.878085 -1.535802 14 1 0 -0.476304 1.262782 -1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 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 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 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 0.912179 0.000000 14 H 0.000000 0.913747 Mulliken charges: 1 1 C -0.154915 2 C -0.140047 3 C -0.140047 4 C -0.154915 5 C -0.129151 6 C -0.129151 7 H 0.127273 8 H 0.127273 9 H 0.122766 10 H 0.122766 11 H 0.086253 12 H 0.087821 13 H 0.087821 14 H 0.086253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 2 C -0.012773 3 C -0.012773 4 C -0.032150 5 C 0.044923 6 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234806D+02 E-N=-2.214851797448D+02 KE=-2.018625443037D+01 Symmetry A KE=-1.162023761385D+01 Symmetry B KE=-8.566016816518D+00 1\1\GINC-CX1-15-34-1\FOpt\RAM1\ZDO\C6H8\SCAN-USER-1\21-Mar-2014\0\\# o pt am1 geom=connectivity\\1,3-cyclohexadiene_OPT_AM1\\0,1\C,-0.1895991 23,-0.2919320373,0.2102606993\C,1.0526202498,-0.0482131424,-0.23756124 72\C,1.7211264283,1.1962354655,0.0871111509\C,1.0588740741,2.183158086 7,0.7119774763\C,-0.377094788,2.078475671,1.0688401717\C,-0.9259073099 ,0.6604628306,1.0769268599\H,2.7792033856,1.2930941335,-0.1966652249\H ,1.6006491167,-0.7718408071,-0.8584193989\H,-0.7119888281,-1.232735791 1,-0.0191279226\H,1.5458149814,3.1377954292,0.9613325324\H,-0.54399217 38,2.5383301124,2.0801741544\H,-0.9587408617,2.6995078581,0.3312577964 \H,-0.9002972355,0.2564189141,2.1276949268\H,-2.0056385138,0.687094484 ,0.7677528769\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0277113\RMSD=3. 353e-09\RMSF=5.620e-06\Dipole=-0.1399823,0.0546269,0.0788446\PG=C02 [X (C6H8)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 0 minutes 43.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 09:12:32 2014.