Entering Link 1 = C:\G09W\l1.exe PID= 380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\maleic anhydride + d iene\diene initial opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.56925 -0.36799 0.25632 C -1.04012 -0.27522 0.11687 C -0.6069 1.1836 -0.1262 C -1.21996 2.11268 0.93552 C -2.48001 1.87607 1.3758 C -3.23794 0.62159 0.89753 H 0.46133 1.2332 -0.08976 H -0.6018 -0.63568 1.02398 H -0.7061 -0.87225 -0.70586 H -3.09689 -1.21555 -0.12855 H -0.66634 2.9501 1.30583 H -2.95198 2.56507 2.0447 H -4.28765 0.52665 1.08188 H -0.94923 1.50659 -1.08714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 estimate D2E/DX2 ! ! R2 R(1,6) 1.3556 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5411 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5383 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3556 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.5417 estimate D2E/DX2 ! ! R13 R(5,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2886 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.3553 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.3409 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5385 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.0614 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.2656 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.722 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.6117 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.6334 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.5385 estimate D2E/DX2 ! ! A11 A(2,3,7) 108.6117 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.722 estimate D2E/DX2 ! ! A13 A(4,3,7) 110.2656 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.0614 estimate D2E/DX2 ! ! A15 A(7,3,14) 109.6334 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.2886 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.3553 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.3409 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.8834 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.0436 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.0688 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.8834 estimate D2E/DX2 ! ! A23 A(1,6,13) 120.0436 estimate D2E/DX2 ! ! A24 A(5,6,13) 120.0688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -37.3331 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 82.7473 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -157.4415 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 144.0834 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -95.8362 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 23.975 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -174.2995 estimate D2E/DX2 ! ! D9 D(10,1,6,5) -176.4621 estimate D2E/DX2 ! ! D10 D(10,1,6,13) 4.2843 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 51.5413 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 172.6366 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -67.5379 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -67.5379 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 53.5574 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 173.3829 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 172.6366 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -66.2681 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 53.5574 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 144.0834 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -157.4415 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 23.975 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 82.7473 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -95.8362 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 4.9542 estimate D2E/DX2 ! ! D27 D(3,4,5,12) -174.2995 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -176.4621 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 4.2843 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 12.8327 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -167.9138 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -167.9138 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 11.3396 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 -2.569248 -0.367992 0.256323 2 6 0 -1.040124 -0.275217 0.116869 3 6 0 -0.606902 1.183603 -0.126205 4 6 0 -1.219957 2.112680 0.935518 5 6 0 -2.480012 1.876070 1.375803 6 6 0 -3.237935 0.621595 0.897532 7 1 0 0.461327 1.233196 -0.089758 8 1 0 -0.601805 -0.635677 1.023977 9 1 0 -0.706097 -0.872247 -0.705859 10 1 0 -3.096895 -1.215553 -0.128555 11 1 0 -0.666337 2.950100 1.305831 12 1 0 -2.951980 2.565072 2.044700 13 1 0 -4.287650 0.526654 1.081883 14 1 0 -0.949227 1.506587 -1.087139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538270 0.000000 3 C 2.530727 1.541079 0.000000 4 C 2.904416 2.530727 1.538270 0.000000 5 C 2.509386 2.878581 2.498816 1.355572 0.000000 6 C 1.355572 2.498816 2.878581 2.509386 1.541719 7 H 3.444991 2.138308 1.070000 2.156710 3.348527 8 H 2.128798 1.070000 2.152377 2.818405 3.155997 9 H 2.156710 1.070000 2.138308 3.444991 3.877285 10 H 1.070000 2.274812 3.457748 3.966394 3.493103 11 H 3.966394 3.457748 2.274812 1.070000 2.108994 12 H 3.456536 3.929245 3.481476 2.105908 1.070000 13 H 2.105908 3.481476 3.929245 3.456536 2.274833 14 H 2.818405 2.152377 1.070000 2.128798 2.923338 6 7 8 9 10 6 C 0.000000 7 H 3.877285 0.000000 8 H 2.923338 2.421434 0.000000 9 H 3.348527 2.485025 1.749050 0.000000 10 H 2.108994 4.319585 2.808925 2.483355 0.000000 11 H 3.493103 2.483355 3.597417 4.319585 5.031674 12 H 2.274833 4.240338 4.099999 4.942138 4.363159 13 H 1.070000 4.942138 3.865207 4.240338 2.432764 14 H 3.155997 1.749050 3.027674 2.421434 3.597417 11 12 13 14 11 H 0.000000 12 H 2.432764 0.000000 13 H 4.363159 2.620339 0.000000 14 H 2.808925 3.865207 4.099999 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 -0.045588 1.451492 0.100159 2 6 0 -0.353965 0.684427 -1.197064 3 6 0 0.353965 -0.684427 -1.197064 4 6 0 0.045588 -1.451492 0.100159 5 6 0 -0.045588 -0.769510 1.268134 6 6 0 0.045588 0.769510 1.268134 7 1 0 0.018506 -1.242375 -2.046217 8 1 0 -1.413013 0.543227 -1.255195 9 1 0 -0.018506 1.242375 -2.046217 10 1 0 0.073076 2.514775 0.084430 11 1 0 -0.073076 -2.514775 0.084430 12 1 0 -0.168618 -1.299273 2.189608 13 1 0 0.168618 1.299273 2.189608 14 1 0 1.413013 -0.543227 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005123 4.9030844 2.6467008 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701737607 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3922628. SCF Done: E(RHF) = -230.535122733 A.U. after 11 cycles Convg = 0.8808D-08 -V/T = 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17585 -11.17550 -11.17460 -11.17459 -11.16529 Alpha occ. eigenvalues -- -11.16512 -1.11744 -1.00412 -0.99784 -0.84803 Alpha occ. eigenvalues -- -0.79116 -0.68550 -0.68324 -0.61217 -0.58115 Alpha occ. eigenvalues -- -0.57083 -0.54047 -0.51813 -0.46876 -0.44706 Alpha occ. eigenvalues -- -0.41012 -0.30125 Alpha virt. eigenvalues -- 0.13111 0.25172 0.27261 0.31855 0.32871 Alpha virt. eigenvalues -- 0.34472 0.34968 0.35489 0.37524 0.40137 Alpha virt. eigenvalues -- 0.40796 0.43768 0.46414 0.53443 0.61454 Alpha virt. eigenvalues -- 0.70112 0.87422 0.93152 0.96061 0.97141 Alpha virt. eigenvalues -- 1.01753 1.01852 1.05049 1.06326 1.08294 Alpha virt. eigenvalues -- 1.09953 1.12197 1.17098 1.17229 1.21049 Alpha virt. eigenvalues -- 1.27012 1.31391 1.33927 1.37187 1.38661 Alpha virt. eigenvalues -- 1.41222 1.44381 1.44669 1.48169 1.58123 Alpha virt. eigenvalues -- 1.69350 1.70388 1.76102 1.80426 2.04883 Alpha virt. eigenvalues -- 2.25558 2.32829 2.55381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301725 0.280631 -0.082369 -0.001310 -0.086419 0.528264 2 C 0.280631 5.412804 0.269744 -0.082369 0.001129 -0.091818 3 C -0.082369 0.269744 5.412804 0.280631 -0.091818 0.001129 4 C -0.001310 -0.082369 0.280631 5.301725 0.528264 -0.086419 5 C -0.086419 0.001129 -0.091818 0.528264 5.210550 0.348026 6 C 0.528264 -0.091818 0.001129 -0.086419 0.348026 5.210550 7 H 0.004214 -0.043252 0.390189 -0.043003 0.003620 -0.000373 8 H -0.052831 0.381894 -0.046144 0.003335 0.002324 -0.001625 9 H -0.043003 0.390189 -0.043252 0.004214 -0.000373 0.003620 10 H 0.403185 -0.028525 0.001865 -0.000139 0.002200 -0.041059 11 H -0.000139 0.001865 -0.028525 0.403185 -0.041059 0.002200 12 H 0.001367 0.000110 0.002006 -0.039181 0.398231 -0.026494 13 H -0.039181 0.002006 0.000110 0.001367 -0.026494 0.398231 14 H 0.003335 -0.046144 0.381894 -0.052831 -0.001625 0.002324 7 8 9 10 11 12 1 C 0.004214 -0.052831 -0.043003 0.403185 -0.000139 0.001367 2 C -0.043252 0.381894 0.390189 -0.028525 0.001865 0.000110 3 C 0.390189 -0.046144 -0.043252 0.001865 -0.028525 0.002006 4 C -0.043003 0.003335 0.004214 -0.000139 0.403185 -0.039181 5 C 0.003620 0.002324 -0.000373 0.002200 -0.041059 0.398231 6 C -0.000373 -0.001625 0.003620 -0.041059 0.002200 -0.026494 7 H 0.496909 -0.001815 -0.001899 -0.000019 -0.001942 -0.000029 8 H -0.001815 0.494831 -0.021639 0.000771 -0.000013 -0.000008 9 H -0.001899 -0.021639 0.496909 -0.001942 -0.000019 0.000000 10 H -0.000019 0.000771 -0.001942 0.437478 0.000001 -0.000027 11 H -0.001942 -0.000013 -0.000019 0.000001 0.437478 -0.001332 12 H -0.000029 -0.000008 0.000000 -0.000027 -0.001332 0.437067 13 H 0.000000 -0.000044 -0.000029 -0.001332 -0.000027 0.000077 14 H -0.021639 0.003528 -0.001815 -0.000013 0.000771 -0.000044 13 14 1 C -0.039181 0.003335 2 C 0.002006 -0.046144 3 C 0.000110 0.381894 4 C 0.001367 -0.052831 5 C -0.026494 -0.001625 6 C 0.398231 0.002324 7 H 0.000000 -0.021639 8 H -0.000044 0.003528 9 H -0.000029 -0.001815 10 H -0.001332 -0.000013 11 H -0.000027 0.000771 12 H 0.000077 -0.000044 13 H 0.437067 -0.000008 14 H -0.000008 0.494831 Mulliken atomic charges: 1 1 C -0.217469 2 C -0.448263 3 C -0.448263 4 C -0.217469 5 C -0.246556 6 C -0.246556 7 H 0.219039 8 H 0.237435 9 H 0.219039 10 H 0.227558 11 H 0.227558 12 H 0.228256 13 H 0.228256 14 H 0.237435 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010089 2 C 0.008211 3 C 0.008211 4 C 0.010089 5 C -0.018300 6 C -0.018300 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 514.0460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4362 Tot= 0.4362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5136 YY= -34.6581 ZZ= -34.7266 XY= 0.5174 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8809 YY= 1.9747 ZZ= 1.9062 XY= 0.5174 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9774 XYY= 0.0000 XXY= 0.0000 XXZ= -3.7932 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2832 XYZ= 0.7721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.2171 YYYY= -289.7198 ZZZZ= -299.3066 XXXY= 9.7538 XXXZ= 0.0000 YYYX= 15.1566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.3648 XXZZ= -68.0441 YYZZ= -99.9834 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.5593 N-N= 2.171701737607D+02 E-N=-9.700586084460D+02 KE= 2.298644508404D+02 Symmetry A KE= 1.173790945732D+02 Symmetry B KE= 1.124853562671D+02 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 -0.008587538 0.037901754 0.020579240 2 6 -0.021127539 0.010167283 -0.008694497 3 6 -0.006444404 0.000596745 0.024154801 4 6 -0.039030465 -0.019311785 0.006121410 5 6 0.023333605 -0.021142372 -0.021977541 6 6 0.036538495 -0.002231570 -0.011594299 7 1 0.009705775 0.002946525 -0.001935662 8 1 0.006652971 -0.005024501 0.008871066 9 1 0.003439405 -0.008078376 -0.005435182 10 1 0.001384613 -0.004221394 0.002121392 11 1 0.001128458 0.003240296 -0.003530536 12 1 -0.003249420 -0.003216133 0.003381503 13 1 -0.002054481 0.005286766 -0.000407468 14 1 -0.001689475 0.003086762 -0.011654228 ------------------------------------------------------------------- Cartesian Forces: Max 0.039030465 RMS 0.014384206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038105776 RMS 0.008692333 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 0.08832 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=-1.52628976D-02 EMin= 4.85562872D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03942982 RMS(Int)= 0.00095274 Iteration 2 RMS(Cart)= 0.00101244 RMS(Int)= 0.00014626 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014626 ClnCor: largest displacement from symmetrization is 5.75D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 -0.01134 0.00000 -0.03298 -0.03300 2.87391 R2 2.56166 -0.03811 0.00000 -0.07132 -0.07133 2.49033 R3 2.02201 0.00190 0.00000 0.00490 0.00490 2.02690 R4 2.91222 -0.00394 0.00000 -0.00499 -0.00495 2.90726 R5 2.02201 0.01194 0.00000 0.03080 0.03080 2.05281 R6 2.02201 0.00976 0.00000 0.02518 0.02518 2.04719 R7 2.90691 -0.01134 0.00000 -0.03298 -0.03300 2.87391 R8 2.02201 0.00976 0.00000 0.02518 0.02518 2.04719 R9 2.02201 0.01194 0.00000 0.03080 0.03080 2.05281 R10 2.56166 -0.03811 0.00000 -0.07132 -0.07133 2.49033 R11 2.02201 0.00190 0.00000 0.00490 0.00490 2.02690 R12 2.91343 -0.03468 0.00000 -0.12525 -0.12524 2.78819 R13 2.02201 0.00148 0.00000 0.00381 0.00381 2.02582 R14 2.02201 0.00148 0.00000 0.00381 0.00381 2.02582 A1 2.08198 0.00242 0.00000 0.01715 0.01675 2.09872 A2 2.10060 -0.00338 0.00000 -0.02093 -0.02077 2.07982 A3 2.10034 0.00091 0.00000 0.00346 0.00361 2.10396 A4 1.92926 -0.00734 0.00000 -0.01638 -0.01666 1.91260 A5 1.88603 0.00119 0.00000 0.00338 0.00321 1.88924 A6 1.92450 0.00330 0.00000 0.00939 0.00957 1.93407 A7 1.91501 0.00127 0.00000 -0.00879 -0.00874 1.90627 A8 1.89563 0.00407 0.00000 0.03039 0.03048 1.92611 A9 1.91346 -0.00255 0.00000 -0.01860 -0.01855 1.89492 A10 1.92926 -0.00734 0.00000 -0.01638 -0.01666 1.91260 A11 1.89563 0.00407 0.00000 0.03039 0.03048 1.92611 A12 1.91501 0.00127 0.00000 -0.00879 -0.00874 1.90627 A13 1.92450 0.00330 0.00000 0.00939 0.00957 1.93407 A14 1.88603 0.00119 0.00000 0.00338 0.00321 1.88924 A15 1.91346 -0.00255 0.00000 -0.01860 -0.01855 1.89492 A16 2.08198 0.00242 0.00000 0.01715 0.01675 2.09872 A17 2.10060 -0.00338 0.00000 -0.02093 -0.02077 2.07982 A18 2.10034 0.00091 0.00000 0.00346 0.00361 2.10396 A19 2.09236 0.00441 0.00000 0.00656 0.00618 2.09854 A20 2.09516 0.00235 0.00000 0.02280 0.02292 2.11807 A21 2.09560 -0.00678 0.00000 -0.02958 -0.02946 2.06614 A22 2.09236 0.00441 0.00000 0.00656 0.00618 2.09854 A23 2.09516 0.00235 0.00000 0.02280 0.02292 2.11807 A24 2.09560 -0.00678 0.00000 -0.02958 -0.02946 2.06614 D1 -0.65159 0.00032 0.00000 0.03581 0.03582 -0.61576 D2 1.44421 -0.00174 0.00000 0.01745 0.01742 1.46163 D3 -2.74787 -0.00217 0.00000 0.00239 0.00240 -2.74547 D4 2.51473 0.00230 0.00000 0.05060 0.05054 2.56527 D5 -1.67266 0.00024 0.00000 0.03223 0.03214 -1.64052 D6 0.41844 -0.00019 0.00000 0.01717 0.01712 0.43557 D7 0.08647 -0.00112 0.00000 -0.05593 -0.05603 0.03044 D8 -3.04210 0.00057 0.00000 -0.03694 -0.03675 -3.07885 D9 -3.07984 -0.00316 0.00000 -0.07106 -0.07130 3.13204 D10 0.07477 -0.00147 0.00000 -0.05207 -0.05203 0.02275 D11 0.89957 -0.00447 0.00000 -0.03931 -0.03939 0.86018 D12 3.01308 -0.00233 0.00000 -0.01839 -0.01844 2.99464 D13 -1.17876 -0.00220 0.00000 -0.02783 -0.02792 -1.20668 D14 -1.17876 -0.00220 0.00000 -0.02783 -0.02792 -1.20668 D15 0.93475 -0.00006 0.00000 -0.00692 -0.00697 0.92778 D16 3.02610 0.00006 0.00000 -0.01635 -0.01645 3.00965 D17 3.01308 -0.00233 0.00000 -0.01839 -0.01844 2.99464 D18 -1.15660 -0.00019 0.00000 0.00252 0.00251 -1.15409 D19 0.93475 -0.00006 0.00000 -0.00692 -0.00697 0.92778 D20 -0.65159 0.00032 0.00000 0.03581 0.03582 -0.61576 D21 2.51473 0.00230 0.00000 0.05060 0.05054 2.56527 D22 -2.74787 -0.00217 0.00000 0.00239 0.00240 -2.74547 D23 0.41844 -0.00019 0.00000 0.01717 0.01712 0.43557 D24 1.44421 -0.00174 0.00000 0.01745 0.01742 1.46163 D25 -1.67266 0.00024 0.00000 0.03223 0.03214 -1.64052 D26 0.08647 -0.00112 0.00000 -0.05593 -0.05603 0.03044 D27 -3.04210 0.00057 0.00000 -0.03694 -0.03675 -3.07885 D28 -3.07984 -0.00316 0.00000 -0.07106 -0.07130 3.13204 D29 0.07477 -0.00147 0.00000 -0.05207 -0.05203 0.02275 D30 0.22397 0.00471 0.00000 0.07610 0.07579 0.29976 D31 -2.93065 0.00309 0.00000 0.05749 0.05747 -2.87318 D32 -2.93065 0.00309 0.00000 0.05749 0.05747 -2.87318 D33 0.19791 0.00147 0.00000 0.03889 0.03914 0.23706 Item Value Threshold Converged? Maximum Force 0.038106 0.000450 NO RMS Force 0.008692 0.000300 NO Maximum Displacement 0.157964 0.001800 NO RMS Displacement 0.039826 0.001200 NO Predicted change in Energy=-8.339949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559876 -0.330117 0.272882 2 6 0 -1.048441 -0.271694 0.114741 3 6 0 -0.610173 1.184603 -0.117578 4 6 0 -1.249371 2.082629 0.930196 5 6 0 -2.465718 1.828832 1.369238 6 6 0 -3.202575 0.649448 0.876256 7 1 0 0.469813 1.262973 -0.084627 8 1 0 -0.596107 -0.639393 1.031387 9 1 0 -0.722786 -0.898823 -0.706389 10 1 0 -3.089322 -1.193744 -0.079663 11 1 0 -0.712572 2.943386 1.278618 12 1 0 -2.955260 2.481480 2.064663 13 1 0 -4.259609 0.600580 1.048035 14 1 0 -0.950843 1.508709 -1.096838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520808 0.000000 3 C 2.499635 1.538458 0.000000 4 C 2.823266 2.499635 1.520808 0.000000 5 C 2.423205 2.827480 2.463473 1.317828 0.000000 6 C 1.317828 2.463473 2.827480 2.423205 1.475445 7 H 3.441622 2.167958 1.083327 2.158077 3.324344 8 H 2.127762 1.086301 2.155756 2.801142 3.114759 9 H 2.158077 1.083327 2.167958 3.441622 3.845275 10 H 1.072591 2.247925 3.435717 3.890997 3.409422 11 H 3.890997 3.435717 2.247925 1.072591 2.079414 12 H 3.357364 3.875322 3.455937 2.087140 1.072016 13 H 2.087140 3.455937 3.875322 3.357364 2.197685 14 H 2.801142 2.155756 1.086301 2.127762 2.911847 6 7 8 9 10 6 C 0.000000 7 H 3.845275 0.000000 8 H 2.911847 2.449626 0.000000 9 H 3.324344 2.546024 1.761595 0.000000 10 H 2.079414 4.324688 2.785294 2.465818 0.000000 11 H 3.409422 2.465818 3.593187 4.324688 4.960817 12 H 2.197685 4.223190 4.046370 4.908067 4.257156 13 H 1.072016 4.908067 3.867694 4.223190 2.420923 14 H 3.114759 1.761595 3.044589 2.449626 3.593187 11 12 13 14 11 H 0.000000 12 H 2.420923 0.000000 13 H 4.257156 2.504525 0.000000 14 H 2.785294 3.867694 4.046370 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 -0.058447 1.410422 0.114777 2 6 0 -0.354124 0.682868 -1.187566 3 6 0 0.354124 -0.682868 -1.187566 4 6 0 0.058447 -1.410422 0.114777 5 6 0 -0.058447 -0.735403 1.240545 6 6 0 0.058447 0.735403 1.240545 7 1 0 0.035735 -1.272510 -2.038769 8 1 0 -1.427367 0.529155 -1.255186 9 1 0 -0.035735 1.272510 -2.038769 10 1 0 0.016960 2.480351 0.110325 11 1 0 -0.016960 -2.480351 0.110325 12 1 0 -0.209998 -1.234529 2.177094 13 1 0 0.209998 1.234529 2.177094 14 1 0 1.427367 -0.529155 -1.255186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1262123 5.1130282 2.7450239 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.4491662470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3922628. SCF Done: E(RHF) = -230.542682877 A.U. after 11 cycles Convg = 0.3343D-08 -V/T = 2.0015 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 0.000685267 -0.005117221 -0.003469880 2 6 -0.003298664 0.000243821 -0.002361746 3 6 0.000476841 0.000857813 0.003944016 4 6 0.005625879 0.002653363 -0.000068944 5 6 -0.006511781 -0.001034955 -0.000178179 6 6 -0.001679831 0.004232943 0.004771429 7 1 -0.000460697 0.000336946 -0.000508571 8 1 0.001876633 -0.001443319 0.000091671 9 1 0.000042009 -0.000173491 0.000743340 10 1 0.001325712 -0.001685091 0.000260703 11 1 0.001179544 0.000707044 -0.001665466 12 1 0.000221781 -0.000369043 0.001491198 13 1 -0.000863029 0.000619385 -0.001131634 14 1 0.001380335 0.000171805 -0.001917937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006511781 RMS 0.002309319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007099765 RMS 0.001432709 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= -7.56D-03 DEPred=-8.34D-03 R= 9.06D-01 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1304D-01 Trust test= 9.06D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00816 0.00877 0.01278 0.01458 Eigenvalues --- 0.01623 0.01943 0.03929 0.04261 0.05495 Eigenvalues --- 0.06044 0.08594 0.08743 0.08876 0.11589 Eigenvalues --- 0.15694 0.15985 0.15995 0.16094 0.20105 Eigenvalues --- 0.20509 0.22000 0.26861 0.27783 0.27806 Eigenvalues --- 0.28873 0.36648 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37334 0.50847 Eigenvalues --- 0.59024 RFO step: Lambda=-9.78184108D-04 EMin= 4.81839418D-03 Quartic linear search produced a step of -0.04089. Iteration 1 RMS(Cart)= 0.03066953 RMS(Int)= 0.00054068 Iteration 2 RMS(Cart)= 0.00062193 RMS(Int)= 0.00013914 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013914 ClnCor: largest displacement from symmetrization is 2.92D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87391 0.00025 0.00135 -0.00137 -0.00011 2.87380 R2 2.49033 0.00710 0.00292 0.00766 0.01066 2.50100 R3 2.02690 0.00062 -0.00020 0.00191 0.00171 2.02861 R4 2.90726 0.00234 0.00020 0.00891 0.00898 2.91624 R5 2.05281 0.00135 -0.00126 0.00550 0.00424 2.05705 R6 2.04719 -0.00045 -0.00103 0.00052 -0.00051 2.04668 R7 2.87391 0.00025 0.00135 -0.00137 -0.00011 2.87380 R8 2.04719 -0.00045 -0.00103 0.00052 -0.00051 2.04668 R9 2.05281 0.00135 -0.00126 0.00550 0.00424 2.05705 R10 2.49033 0.00710 0.00292 0.00766 0.01066 2.50100 R11 2.02690 0.00062 -0.00020 0.00191 0.00171 2.02861 R12 2.78819 0.00100 0.00512 -0.00568 -0.00038 2.78781 R13 2.02582 0.00064 -0.00016 0.00190 0.00174 2.02756 R14 2.02582 0.00064 -0.00016 0.00190 0.00174 2.02756 A1 2.09872 -0.00108 -0.00068 0.00214 0.00117 2.09989 A2 2.07982 -0.00121 0.00085 -0.01243 -0.01145 2.06837 A3 2.10396 0.00230 -0.00015 0.00995 0.00992 2.11388 A4 1.91260 0.00134 0.00068 0.01706 0.01719 1.92979 A5 1.88924 0.00028 -0.00013 0.00567 0.00556 1.89479 A6 1.93407 -0.00058 -0.00039 -0.00365 -0.00383 1.93024 A7 1.90627 -0.00067 0.00036 -0.00237 -0.00199 1.90428 A8 1.92611 0.00017 -0.00125 -0.00058 -0.00173 1.92438 A9 1.89492 -0.00056 0.00076 -0.01635 -0.01568 1.87924 A10 1.91260 0.00134 0.00068 0.01706 0.01719 1.92979 A11 1.92611 0.00017 -0.00125 -0.00058 -0.00173 1.92438 A12 1.90627 -0.00067 0.00036 -0.00237 -0.00199 1.90428 A13 1.93407 -0.00058 -0.00039 -0.00365 -0.00383 1.93024 A14 1.88924 0.00028 -0.00013 0.00567 0.00556 1.89479 A15 1.89492 -0.00056 0.00076 -0.01635 -0.01568 1.87924 A16 2.09872 -0.00108 -0.00068 0.00214 0.00117 2.09989 A17 2.07982 -0.00121 0.00085 -0.01243 -0.01145 2.06837 A18 2.10396 0.00230 -0.00015 0.00995 0.00992 2.11388 A19 2.09854 0.00011 -0.00025 0.00623 0.00579 2.10433 A20 2.11807 -0.00003 -0.00094 -0.00057 -0.00168 2.11639 A21 2.06614 -0.00006 0.00120 -0.00471 -0.00368 2.06246 A22 2.09854 0.00011 -0.00025 0.00623 0.00579 2.10433 A23 2.11807 -0.00003 -0.00094 -0.00057 -0.00168 2.11639 A24 2.06614 -0.00006 0.00120 -0.00471 -0.00368 2.06246 D1 -0.61576 0.00064 -0.00146 0.04451 0.04303 -0.57273 D2 1.46163 0.00077 -0.00071 0.05479 0.05407 1.51571 D3 -2.74547 -0.00008 -0.00010 0.03619 0.03614 -2.70933 D4 2.56527 0.00061 -0.00207 0.05408 0.05195 2.61723 D5 -1.64052 0.00074 -0.00131 0.06436 0.06299 -1.57753 D6 0.43557 -0.00011 -0.00070 0.04577 0.04506 0.48063 D7 0.03044 0.00004 0.00229 -0.00601 -0.00371 0.02673 D8 -3.07885 -0.00073 0.00150 -0.04069 -0.03922 -3.11807 D9 3.13204 -0.00001 0.00292 -0.01622 -0.01336 3.11868 D10 0.02275 -0.00078 0.00213 -0.05091 -0.04887 -0.02612 D11 0.86018 0.00013 0.00161 -0.05768 -0.05624 0.80394 D12 2.99464 0.00040 0.00075 -0.05130 -0.05068 2.94396 D13 -1.20668 -0.00060 0.00114 -0.07320 -0.07210 -1.27878 D14 -1.20668 -0.00060 0.00114 -0.07320 -0.07210 -1.27878 D15 0.92778 -0.00033 0.00029 -0.06682 -0.06653 0.86125 D16 3.00965 -0.00133 0.00067 -0.08872 -0.08796 2.92170 D17 2.99464 0.00040 0.00075 -0.05130 -0.05068 2.94396 D18 -1.15409 0.00066 -0.00010 -0.04492 -0.04511 -1.19920 D19 0.92778 -0.00033 0.00029 -0.06682 -0.06653 0.86125 D20 -0.61576 0.00064 -0.00146 0.04451 0.04303 -0.57273 D21 2.56527 0.00061 -0.00207 0.05408 0.05195 2.61723 D22 -2.74547 -0.00008 -0.00010 0.03619 0.03614 -2.70933 D23 0.43557 -0.00011 -0.00070 0.04577 0.04506 0.48063 D24 1.46163 0.00077 -0.00071 0.05479 0.05407 1.51571 D25 -1.64052 0.00074 -0.00131 0.06436 0.06299 -1.57753 D26 0.03044 0.00004 0.00229 -0.00601 -0.00371 0.02673 D27 -3.07885 -0.00073 0.00150 -0.04069 -0.03922 -3.11807 D28 3.13204 -0.00001 0.00292 -0.01622 -0.01336 3.11868 D29 0.02275 -0.00078 0.00213 -0.05091 -0.04887 -0.02612 D30 0.29976 -0.00064 -0.00310 -0.01537 -0.01849 0.28127 D31 -2.87318 0.00011 -0.00235 0.01837 0.01597 -2.85721 D32 -2.87318 0.00011 -0.00235 0.01837 0.01597 -2.85721 D33 0.23706 0.00086 -0.00160 0.05210 0.05043 0.28749 Item Value Threshold Converged? Maximum Force 0.007100 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.111423 0.001800 NO RMS Displacement 0.030581 0.001200 NO Predicted change in Energy=-5.190434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565878 -0.339811 0.285923 2 6 0 -1.058177 -0.273620 0.098495 3 6 0 -0.600266 1.186463 -0.101428 4 6 0 -1.256363 2.097396 0.924441 5 6 0 -2.477729 1.838464 1.363521 6 6 0 -3.207697 0.646505 0.891579 7 1 0 0.478710 1.253460 -0.035603 8 1 0 -0.580187 -0.678215 0.988864 9 1 0 -0.751969 -0.881390 -0.744039 10 1 0 -3.084842 -1.220318 -0.042368 11 1 0 -0.725312 2.973184 1.245955 12 1 0 -2.963295 2.482634 2.070956 13 1 0 -4.267955 0.605821 1.050928 14 1 0 -0.891881 1.518297 -1.096303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520747 0.000000 3 C 2.518568 1.543208 0.000000 4 C 2.839457 2.518568 1.520747 0.000000 5 C 2.431845 2.841886 2.469018 1.323470 0.000000 6 C 1.323470 2.469018 2.841886 2.431845 1.475245 7 H 3.451291 2.170709 1.083056 2.155085 3.322696 8 H 2.133451 1.088545 2.160130 2.857513 3.174068 9 H 2.155085 1.083056 2.170709 3.451291 3.849371 10 H 1.073494 2.241305 3.459653 3.909640 3.420710 11 H 3.909640 3.459653 2.241305 1.073494 2.091024 12 H 3.363106 3.888060 3.461679 2.092013 1.072937 13 H 2.092013 3.461679 3.888060 3.363106 2.195913 14 H 2.857513 2.160130 1.088545 2.133451 2.944174 6 7 8 9 10 6 C 0.000000 7 H 3.849371 0.000000 8 H 2.944174 2.429436 0.000000 9 H 3.322696 2.563989 1.753209 0.000000 10 H 2.091024 4.338032 2.762357 2.459575 0.000000 11 H 3.420710 2.459575 3.663314 4.338032 4.981226 12 H 2.195913 4.218514 4.103790 4.912313 4.265298 13 H 1.072937 4.912313 3.905411 4.218514 2.435125 14 H 3.174068 1.753209 3.044624 2.429436 3.663314 11 12 13 14 11 H 0.000000 12 H 2.435125 0.000000 13 H 4.265298 2.503004 0.000000 14 H 2.762357 3.905411 4.103790 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 -0.054692 1.418675 0.118523 2 6 0 -0.329858 0.697543 -1.191792 3 6 0 0.329858 -0.697543 -1.191792 4 6 0 0.054692 -1.418675 0.118523 5 6 0 -0.054692 -0.735592 1.246798 6 6 0 0.054692 0.735592 1.246798 7 1 0 -0.028161 -1.281685 -2.030608 8 1 0 -1.406417 0.582601 -1.304655 9 1 0 0.028161 1.281685 -2.030608 10 1 0 0.002645 2.490612 0.111203 11 1 0 -0.002645 -2.490612 0.111203 12 1 0 -0.227371 -1.230674 2.182891 13 1 0 0.227371 1.230674 2.182891 14 1 0 1.406417 -0.582601 -1.304655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0913516 5.0860140 2.7140398 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7732319950 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3922628. SCF Done: E(RHF) = -230.543150789 A.U. after 10 cycles Convg = 0.4407D-08 -V/T = 2.0017 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 -0.000339087 0.000954407 0.000651322 2 6 -0.000488668 0.000072209 0.001432928 3 6 -0.001311600 0.000630612 -0.000423471 4 6 -0.001129254 -0.000381170 0.000172014 5 6 0.001824352 -0.000320866 0.000532146 6 6 0.000427083 -0.000558089 -0.001794583 7 1 -0.000029556 -0.000373183 0.000274379 8 1 0.000189320 -0.000484735 -0.000208563 9 1 -0.000021871 0.000393260 -0.000245542 10 1 0.000312006 0.000159397 -0.000146993 11 1 0.000140946 -0.000336228 -0.000106989 12 1 -0.000221084 0.000545228 -0.000695453 13 1 0.000161116 -0.000521817 0.000729078 14 1 0.000486298 0.000220975 -0.000170274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824352 RMS 0.000653404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001424406 RMS 0.000344244 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.68D-04 DEPred=-5.19D-04 R= 9.01D-01 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 8.4853D-01 8.5180D-01 Trust test= 9.01D-01 RLast= 2.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00810 0.00929 0.01285 0.01579 Eigenvalues --- 0.01809 0.01941 0.03819 0.04351 0.05451 Eigenvalues --- 0.05746 0.08832 0.08909 0.09203 0.11747 Eigenvalues --- 0.15191 0.15978 0.16000 0.16082 0.20296 Eigenvalues --- 0.20661 0.21999 0.27030 0.27806 0.27830 Eigenvalues --- 0.28869 0.36558 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37334 0.50933 Eigenvalues --- 0.62092 RFO step: Lambda=-1.51879091D-04 EMin= 3.66903409D-03 Quartic linear search produced a step of -0.03008. Iteration 1 RMS(Cart)= 0.01831465 RMS(Int)= 0.00019048 Iteration 2 RMS(Cart)= 0.00020741 RMS(Int)= 0.00002420 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002420 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87380 -0.00080 0.00000 -0.00278 -0.00279 2.87101 R2 2.50100 -0.00142 -0.00032 -0.00156 -0.00187 2.49913 R3 2.02861 -0.00024 -0.00005 -0.00028 -0.00033 2.02828 R4 2.91624 -0.00027 -0.00027 0.00099 0.00070 2.91694 R5 2.05705 0.00009 -0.00013 0.00125 0.00112 2.05817 R6 2.04668 -0.00004 0.00002 0.00006 0.00007 2.04675 R7 2.87380 -0.00080 0.00000 -0.00278 -0.00279 2.87101 R8 2.04668 -0.00004 0.00002 0.00006 0.00007 2.04675 R9 2.05705 0.00009 -0.00013 0.00125 0.00112 2.05817 R10 2.50100 -0.00142 -0.00032 -0.00156 -0.00187 2.49913 R11 2.02861 -0.00024 -0.00005 -0.00028 -0.00033 2.02828 R12 2.78781 0.00032 0.00001 -0.00062 -0.00058 2.78723 R13 2.02756 -0.00003 -0.00005 0.00025 0.00020 2.02775 R14 2.02756 -0.00003 -0.00005 0.00025 0.00020 2.02775 A1 2.09989 0.00002 -0.00004 0.00207 0.00201 2.10190 A2 2.06837 -0.00028 0.00034 -0.00475 -0.00440 2.06397 A3 2.11388 0.00026 -0.00030 0.00234 0.00205 2.11593 A4 1.92979 -0.00009 -0.00052 0.00611 0.00551 1.93530 A5 1.89479 0.00007 -0.00017 0.00357 0.00338 1.89817 A6 1.93024 0.00010 0.00012 -0.00315 -0.00299 1.92724 A7 1.90428 0.00033 0.00006 0.00409 0.00414 1.90842 A8 1.92438 -0.00034 0.00005 -0.00649 -0.00641 1.91797 A9 1.87924 -0.00006 0.00047 -0.00414 -0.00367 1.87557 A10 1.92979 -0.00009 -0.00052 0.00611 0.00551 1.93530 A11 1.92438 -0.00034 0.00005 -0.00649 -0.00641 1.91797 A12 1.90428 0.00033 0.00006 0.00409 0.00414 1.90842 A13 1.93024 0.00010 0.00012 -0.00315 -0.00299 1.92724 A14 1.89479 0.00007 -0.00017 0.00357 0.00338 1.89817 A15 1.87924 -0.00006 0.00047 -0.00414 -0.00367 1.87557 A16 2.09989 0.00002 -0.00004 0.00207 0.00201 2.10190 A17 2.06837 -0.00028 0.00034 -0.00475 -0.00440 2.06397 A18 2.11388 0.00026 -0.00030 0.00234 0.00205 2.11593 A19 2.10433 -0.00001 -0.00017 0.00180 0.00159 2.10592 A20 2.11639 -0.00013 0.00005 -0.00131 -0.00133 2.11507 A21 2.06246 0.00015 0.00011 -0.00043 -0.00038 2.06207 A22 2.10433 -0.00001 -0.00017 0.00180 0.00159 2.10592 A23 2.11639 -0.00013 0.00005 -0.00131 -0.00133 2.11507 A24 2.06246 0.00015 0.00011 -0.00043 -0.00038 2.06207 D1 -0.57273 -0.00014 -0.00129 0.01723 0.01594 -0.55679 D2 1.51571 0.00026 -0.00163 0.02814 0.02652 1.54222 D3 -2.70933 0.00029 -0.00109 0.02344 0.02236 -2.68697 D4 2.61723 -0.00018 -0.00156 0.02507 0.02349 2.64072 D5 -1.57753 0.00021 -0.00189 0.03598 0.03407 -1.54345 D6 0.48063 0.00024 -0.00136 0.03127 0.02991 0.51054 D7 0.02673 0.00007 0.00011 0.00105 0.00116 0.02789 D8 -3.11807 0.00039 0.00118 0.02059 0.02176 -3.09631 D9 3.11868 0.00011 0.00040 -0.00719 -0.00680 3.11188 D10 -0.02612 0.00042 0.00147 0.01235 0.01380 -0.01232 D11 0.80394 0.00022 0.00169 -0.02466 -0.02296 0.78098 D12 2.94396 0.00005 0.00152 -0.02892 -0.02740 2.91656 D13 -1.27878 -0.00002 0.00217 -0.03532 -0.03315 -1.31193 D14 -1.27878 -0.00002 0.00217 -0.03532 -0.03315 -1.31193 D15 0.86125 -0.00019 0.00200 -0.03958 -0.03759 0.82366 D16 2.92170 -0.00026 0.00265 -0.04598 -0.04334 2.87835 D17 2.94396 0.00005 0.00152 -0.02892 -0.02740 2.91656 D18 -1.19920 -0.00012 0.00136 -0.03318 -0.03183 -1.23104 D19 0.86125 -0.00019 0.00200 -0.03958 -0.03759 0.82366 D20 -0.57273 -0.00014 -0.00129 0.01723 0.01594 -0.55679 D21 2.61723 -0.00018 -0.00156 0.02507 0.02349 2.64072 D22 -2.70933 0.00029 -0.00109 0.02344 0.02236 -2.68697 D23 0.48063 0.00024 -0.00136 0.03127 0.02991 0.51054 D24 1.51571 0.00026 -0.00163 0.02814 0.02652 1.54222 D25 -1.57753 0.00021 -0.00189 0.03598 0.03407 -1.54345 D26 0.02673 0.00007 0.00011 0.00105 0.00116 0.02789 D27 -3.11807 0.00039 0.00118 0.02059 0.02176 -3.09631 D28 3.11868 0.00011 0.00040 -0.00719 -0.00680 3.11188 D29 -0.02612 0.00042 0.00147 0.01235 0.01380 -0.01232 D30 0.28127 0.00006 0.00056 -0.01120 -0.01065 0.27062 D31 -2.85721 -0.00024 -0.00048 -0.03015 -0.03064 -2.88785 D32 -2.85721 -0.00024 -0.00048 -0.03015 -0.03064 -2.88785 D33 0.28749 -0.00054 -0.00152 -0.04910 -0.05063 0.23687 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.057587 0.001800 NO RMS Displacement 0.018309 0.001200 NO Predicted change in Energy=-7.907628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567792 -0.340101 0.288942 2 6 0 -1.062947 -0.273287 0.091043 3 6 0 -0.596480 1.186514 -0.093425 4 6 0 -1.259212 2.099546 0.924093 5 6 0 -2.480497 1.841076 1.360684 6 6 0 -3.207925 0.645062 0.896096 7 1 0 0.481615 1.242727 -0.005990 8 1 0 -0.575302 -0.699963 0.966469 9 1 0 -0.767841 -0.865595 -0.766381 10 1 0 -3.083223 -1.226347 -0.028725 11 1 0 -0.731945 2.981170 1.235123 12 1 0 -2.975951 2.499799 2.047727 13 1 0 -4.263933 0.592027 1.078998 14 1 0 -0.861407 1.526241 -1.093734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519271 0.000000 3 C 2.522465 1.543579 0.000000 4 C 2.840365 2.522465 1.519271 0.000000 5 C 2.431828 2.844639 2.468280 1.322481 0.000000 6 C 1.322481 2.468280 2.844639 2.431828 1.474938 7 H 3.448363 2.166422 1.083094 2.151667 3.316614 8 H 2.135078 1.089138 2.163935 2.882148 3.200320 9 H 2.151667 1.083094 2.166422 3.448363 3.844953 10 H 1.073318 2.237003 3.465541 3.911066 3.420938 11 H 3.911066 3.465541 2.237003 1.073318 2.091176 12 H 3.365257 3.895921 3.459933 2.090442 1.073042 13 H 2.090442 3.459933 3.895921 3.365257 2.195476 14 H 2.882148 2.163935 1.089138 2.135078 2.957152 6 7 8 9 10 6 C 0.000000 7 H 3.844953 0.000000 8 H 2.957152 2.415945 0.000000 9 H 3.316614 2.565999 1.751364 0.000000 10 H 2.091176 4.336463 2.749028 2.456679 0.000000 11 H 3.420938 2.456679 3.694246 4.336463 4.982873 12 H 2.195476 4.213401 4.143755 4.911296 4.267004 13 H 1.073042 4.911296 3.909974 4.213401 2.434668 14 H 3.200320 1.751364 3.046683 2.415945 3.694246 11 12 13 14 11 H 0.000000 12 H 2.434668 0.000000 13 H 4.267004 2.497384 0.000000 14 H 2.749028 3.909974 4.143755 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 -0.052522 1.419211 0.120204 2 6 0 -0.319819 0.702407 -1.192400 3 6 0 0.319819 -0.702407 -1.192400 4 6 0 0.052522 -1.419211 0.120204 5 6 0 -0.052522 -0.735596 1.247409 6 6 0 0.052522 0.735596 1.247409 7 1 0 -0.062658 -1.281469 -2.023959 8 1 0 -1.396494 0.608584 -1.327269 9 1 0 0.062658 1.281469 -2.023959 10 1 0 -0.004532 2.491432 0.113036 11 1 0 0.004532 -2.491432 0.113036 12 1 0 -0.200081 -1.232558 2.186916 13 1 0 0.200081 1.232558 2.186916 14 1 0 1.396494 -0.608584 -1.327269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0934065 5.0840689 2.7076158 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7486528286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3922628. SCF Done: E(RHF) = -230.543221695 A.U. after 10 cycles Convg = 0.5969D-08 -V/T = 2.0017 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 0.000294593 0.000105317 0.000669515 2 6 0.000099234 -0.000161427 0.000046539 3 6 0.000086417 0.000088949 -0.000150638 4 6 -0.000460853 -0.000040409 -0.000576289 5 6 0.000231662 0.000834951 -0.000322700 6 6 -0.000113522 -0.000881073 0.000256456 7 1 0.000178433 -0.000136716 0.000072435 8 1 -0.000427997 0.000159505 -0.000228608 9 1 0.000082253 0.000034945 -0.000218609 10 1 -0.000087306 0.000184074 -0.000124420 11 1 -0.000034593 -0.000136484 0.000192772 12 1 0.000152084 -0.000156753 0.000096040 13 1 0.000065294 0.000071889 -0.000217929 14 1 -0.000065697 0.000033232 0.000505435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881073 RMS 0.000298386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000437867 RMS 0.000154269 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.09D-05 DEPred=-7.91D-05 R= 8.97D-01 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.4270D+00 4.6848D-01 Trust test= 8.97D-01 RLast= 1.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00297 0.00810 0.01003 0.01288 0.01664 Eigenvalues --- 0.01846 0.01940 0.03794 0.04570 0.05433 Eigenvalues --- 0.06124 0.08832 0.08958 0.09084 0.11791 Eigenvalues --- 0.15436 0.15971 0.15998 0.16068 0.20372 Eigenvalues --- 0.20861 0.21999 0.27086 0.27492 0.27814 Eigenvalues --- 0.28943 0.36878 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37671 0.50956 Eigenvalues --- 0.61775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.06886631D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93253 0.06747 Iteration 1 RMS(Cart)= 0.00564878 RMS(Int)= 0.00002063 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 ClnCor: largest displacement from symmetrization is 2.27D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87101 -0.00018 0.00019 -0.00120 -0.00102 2.86999 R2 2.49913 -0.00032 0.00013 -0.00122 -0.00109 2.49804 R3 2.02828 -0.00007 0.00002 -0.00026 -0.00024 2.02804 R4 2.91694 -0.00003 -0.00005 0.00046 0.00040 2.91735 R5 2.05817 -0.00044 -0.00008 -0.00079 -0.00087 2.05730 R6 2.04675 0.00018 0.00000 0.00050 0.00050 2.04725 R7 2.87101 -0.00018 0.00019 -0.00120 -0.00102 2.86999 R8 2.04675 0.00018 0.00000 0.00050 0.00050 2.04725 R9 2.05817 -0.00044 -0.00008 -0.00079 -0.00087 2.05730 R10 2.49913 -0.00032 0.00013 -0.00122 -0.00109 2.49804 R11 2.02828 -0.00007 0.00002 -0.00026 -0.00024 2.02804 R12 2.78723 0.00037 0.00004 0.00060 0.00065 2.78787 R13 2.02775 -0.00010 -0.00001 -0.00021 -0.00023 2.02753 R14 2.02775 -0.00010 -0.00001 -0.00021 -0.00023 2.02753 A1 2.10190 0.00014 -0.00014 0.00218 0.00203 2.10393 A2 2.06397 0.00004 0.00030 -0.00111 -0.00082 2.06315 A3 2.11593 -0.00017 -0.00014 -0.00070 -0.00084 2.11509 A4 1.93530 0.00002 -0.00037 0.00315 0.00276 1.93806 A5 1.89817 -0.00023 -0.00023 -0.00203 -0.00225 1.89592 A6 1.92724 0.00013 0.00020 0.00011 0.00032 1.92756 A7 1.90842 0.00009 -0.00028 0.00118 0.00091 1.90932 A8 1.91797 -0.00009 0.00043 -0.00247 -0.00203 1.91594 A9 1.87557 0.00008 0.00025 -0.00002 0.00022 1.87579 A10 1.93530 0.00002 -0.00037 0.00315 0.00276 1.93806 A11 1.91797 -0.00009 0.00043 -0.00247 -0.00203 1.91594 A12 1.90842 0.00009 -0.00028 0.00118 0.00091 1.90932 A13 1.92724 0.00013 0.00020 0.00011 0.00032 1.92756 A14 1.89817 -0.00023 -0.00023 -0.00203 -0.00225 1.89592 A15 1.87557 0.00008 0.00025 -0.00002 0.00022 1.87579 A16 2.10190 0.00014 -0.00014 0.00218 0.00203 2.10393 A17 2.06397 0.00004 0.00030 -0.00111 -0.00082 2.06315 A18 2.11593 -0.00017 -0.00014 -0.00070 -0.00084 2.11509 A19 2.10592 -0.00007 -0.00011 0.00057 0.00046 2.10638 A20 2.11507 0.00001 0.00009 -0.00047 -0.00039 2.11468 A21 2.06207 0.00007 0.00003 0.00001 0.00003 2.06210 A22 2.10592 -0.00007 -0.00011 0.00057 0.00046 2.10638 A23 2.11507 0.00001 0.00009 -0.00047 -0.00039 2.11468 A24 2.06207 0.00007 0.00003 0.00001 0.00003 2.06210 D1 -0.55679 0.00012 -0.00108 0.00963 0.00857 -0.54823 D2 1.54222 0.00010 -0.00179 0.01173 0.00994 1.55216 D3 -2.68697 0.00014 -0.00151 0.01055 0.00905 -2.67793 D4 2.64072 -0.00002 -0.00158 0.00214 0.00056 2.64127 D5 -1.54345 -0.00005 -0.00230 0.00423 0.00193 -1.54152 D6 0.51054 -0.00001 -0.00202 0.00305 0.00104 0.51157 D7 0.02789 0.00009 -0.00008 0.00241 0.00234 0.03022 D8 -3.09631 -0.00013 -0.00147 -0.00526 -0.00672 -3.10303 D9 3.11188 0.00025 0.00046 0.01013 0.01059 3.12247 D10 -0.01232 0.00002 -0.00093 0.00246 0.00153 -0.01079 D11 0.78098 -0.00024 0.00155 -0.01520 -0.01365 0.76733 D12 2.91656 -0.00012 0.00185 -0.01463 -0.01278 2.90378 D13 -1.31193 -0.00003 0.00224 -0.01541 -0.01317 -1.32510 D14 -1.31193 -0.00003 0.00224 -0.01541 -0.01317 -1.32510 D15 0.82366 0.00009 0.00254 -0.01484 -0.01230 0.81136 D16 2.87835 0.00018 0.00292 -0.01562 -0.01269 2.86566 D17 2.91656 -0.00012 0.00185 -0.01463 -0.01278 2.90378 D18 -1.23104 -0.00001 0.00215 -0.01406 -0.01192 -1.24295 D19 0.82366 0.00009 0.00254 -0.01484 -0.01230 0.81136 D20 -0.55679 0.00012 -0.00108 0.00963 0.00857 -0.54823 D21 2.64072 -0.00002 -0.00158 0.00214 0.00056 2.64127 D22 -2.68697 0.00014 -0.00151 0.01055 0.00905 -2.67793 D23 0.51054 -0.00001 -0.00202 0.00305 0.00104 0.51157 D24 1.54222 0.00010 -0.00179 0.01173 0.00994 1.55216 D25 -1.54345 -0.00005 -0.00230 0.00423 0.00193 -1.54152 D26 0.02789 0.00009 -0.00008 0.00241 0.00234 0.03022 D27 -3.09631 -0.00013 -0.00147 -0.00526 -0.00672 -3.10303 D28 3.11188 0.00025 0.00046 0.01013 0.01059 3.12247 D29 -0.01232 0.00002 -0.00093 0.00246 0.00153 -0.01079 D30 0.27062 -0.00019 0.00072 -0.00918 -0.00846 0.26216 D31 -2.88785 0.00002 0.00207 -0.00174 0.00032 -2.88752 D32 -2.88785 0.00002 0.00207 -0.00174 0.00032 -2.88752 D33 0.23687 0.00024 0.00342 0.00569 0.00911 0.24598 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.018743 0.001800 NO RMS Displacement 0.005647 0.001200 NO Predicted change in Energy=-1.254775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567125 -0.341696 0.294294 2 6 0 -1.063952 -0.273397 0.088487 3 6 0 -0.594832 1.186373 -0.091229 4 6 0 -1.262213 2.102052 0.920050 5 6 0 -2.482930 1.844225 1.356867 6 6 0 -3.207567 0.642723 0.901077 7 1 0 0.483038 1.239331 0.003928 8 1 0 -0.573762 -0.706123 0.958937 9 1 0 -0.773099 -0.860702 -0.774149 10 1 0 -3.083172 -1.226848 -0.024996 11 1 0 -0.734511 2.982653 1.232804 12 1 0 -2.977304 2.503110 2.044346 13 1 0 -4.263602 0.589115 1.082953 14 1 0 -0.851809 1.528053 -1.092448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518733 0.000000 3 C 2.524591 1.543793 0.000000 4 C 2.840118 2.524591 1.518733 0.000000 5 C 2.431954 2.847211 2.468738 1.321905 0.000000 6 C 1.321905 2.468738 2.847211 2.431954 1.475280 7 H 3.447819 2.165334 1.083358 2.151620 3.315615 8 H 2.132616 1.088679 2.164447 2.891595 3.210537 9 H 2.151620 1.083358 2.165334 3.447819 3.844656 10 H 1.073193 2.235889 3.466966 3.910317 3.420720 11 H 3.910317 3.466966 2.235889 1.073193 2.090067 12 H 3.365093 3.898114 3.459863 2.089600 1.072922 13 H 2.089600 3.459863 3.898114 3.365093 2.195705 14 H 2.891595 2.164447 1.088679 2.132616 2.959672 6 7 8 9 10 6 C 0.000000 7 H 3.844656 0.000000 8 H 2.959672 2.411153 0.000000 9 H 3.315615 2.567766 1.751348 0.000000 10 H 2.090067 4.335981 2.745253 2.455958 0.000000 11 H 3.420720 2.455958 3.702420 4.335981 4.981784 12 H 2.195705 4.211224 4.153830 4.910974 4.266845 13 H 1.072922 4.910974 3.912536 4.211224 2.432835 14 H 3.210537 1.751348 3.045822 2.411153 3.702420 11 12 13 14 11 H 0.000000 12 H 2.432835 0.000000 13 H 4.266845 2.498442 0.000000 14 H 2.745253 3.912536 4.153830 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 -0.050859 1.419148 0.121099 2 6 0 -0.313865 0.705205 -1.193307 3 6 0 0.313865 -0.705205 -1.193307 4 6 0 0.050859 -1.419148 0.121099 5 6 0 -0.050859 -0.735884 1.248147 6 6 0 0.050859 0.735884 1.248147 7 1 0 -0.079383 -1.281427 -2.022155 8 1 0 -1.390128 0.621934 -1.334532 9 1 0 0.079383 1.281427 -2.022155 10 1 0 0.004528 2.490888 0.114041 11 1 0 -0.004528 -2.490888 0.114041 12 1 0 -0.201539 -1.232857 2.187017 13 1 0 0.201539 1.232857 2.187017 14 1 0 1.390128 -0.621934 -1.334532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0919802 5.0840328 2.7043429 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7330599917 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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. Keep R1 ints in memory in canonical form, NReq=3922628. SCF Done: E(RHF) = -230.543228745 A.U. after 9 cycles Convg = 0.4833D-08 -V/T = 2.0017 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 0.000133716 -0.000004792 -0.000288841 2 6 0.000163042 -0.000202729 0.000051746 3 6 0.000127615 0.000089257 -0.000214725 4 6 0.000271987 -0.000153594 0.000061353 5 6 0.000003603 0.000014340 0.000534800 6 6 -0.000415202 0.000146347 -0.000304006 7 1 -0.000016597 0.000053021 0.000016114 8 1 -0.000055984 0.000098134 -0.000080316 9 1 -0.000046576 -0.000028359 0.000019309 10 1 -0.000055010 -0.000104367 0.000175030 11 1 -0.000098259 0.000164202 -0.000089088 12 1 -0.000022496 0.000023164 -0.000054739 13 1 0.000021343 -0.000022714 0.000055386 14 1 -0.000011181 -0.000071912 0.000117978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534800 RMS 0.000158726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000231444 RMS 0.000078051 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.05D-06 DEPred=-1.25D-05 R= 5.62D-01 SS= 1.41D+00 RLast= 5.02D-02 DXNew= 1.4270D+00 1.5071D-01 Trust test= 5.62D-01 RLast= 5.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00265 0.00808 0.01050 0.01287 0.01839 Eigenvalues --- 0.01939 0.02232 0.03782 0.04709 0.05429 Eigenvalues --- 0.06024 0.08964 0.08982 0.09565 0.11811 Eigenvalues --- 0.15474 0.15979 0.16000 0.16092 0.20417 Eigenvalues --- 0.20821 0.21999 0.26811 0.27340 0.27818 Eigenvalues --- 0.28985 0.36617 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37318 0.37383 0.50969 Eigenvalues --- 0.62040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.25288600D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69640 0.29848 0.00512 Iteration 1 RMS(Cart)= 0.00104392 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 ClnCor: largest displacement from symmetrization is 3.04D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86999 0.00013 0.00032 0.00005 0.00038 2.87037 R2 2.49804 0.00023 0.00034 0.00007 0.00040 2.49844 R3 2.02804 0.00006 0.00007 0.00002 0.00009 2.02813 R4 2.91735 0.00012 -0.00013 0.00040 0.00027 2.91762 R5 2.05730 -0.00013 0.00026 -0.00068 -0.00043 2.05688 R6 2.04725 -0.00001 -0.00015 0.00012 -0.00003 2.04721 R7 2.86999 0.00013 0.00032 0.00005 0.00038 2.87037 R8 2.04725 -0.00001 -0.00015 0.00012 -0.00003 2.04721 R9 2.05730 -0.00013 0.00026 -0.00068 -0.00043 2.05688 R10 2.49804 0.00023 0.00034 0.00007 0.00040 2.49844 R11 2.02804 0.00006 0.00007 0.00002 0.00009 2.02813 R12 2.78787 0.00019 -0.00019 0.00102 0.00083 2.78870 R13 2.02753 -0.00001 0.00007 -0.00013 -0.00006 2.02747 R14 2.02753 -0.00001 0.00007 -0.00013 -0.00006 2.02747 A1 2.10393 0.00007 -0.00063 0.00065 0.00003 2.10396 A2 2.06315 0.00003 0.00027 0.00013 0.00040 2.06355 A3 2.11509 -0.00010 0.00024 -0.00081 -0.00056 2.11453 A4 1.93806 -0.00002 -0.00086 0.00049 -0.00037 1.93769 A5 1.89592 0.00004 0.00067 -0.00095 -0.00028 1.89563 A6 1.92756 -0.00005 -0.00008 0.00010 0.00002 1.92758 A7 1.90932 -0.00004 -0.00030 -0.00006 -0.00036 1.90897 A8 1.91594 0.00007 0.00065 -0.00010 0.00055 1.91649 A9 1.87579 0.00001 -0.00005 0.00051 0.00046 1.87625 A10 1.93806 -0.00002 -0.00086 0.00049 -0.00037 1.93769 A11 1.91594 0.00007 0.00065 -0.00010 0.00055 1.91649 A12 1.90932 -0.00004 -0.00030 -0.00006 -0.00036 1.90897 A13 1.92756 -0.00005 -0.00008 0.00010 0.00002 1.92758 A14 1.89592 0.00004 0.00067 -0.00095 -0.00028 1.89563 A15 1.87579 0.00001 -0.00005 0.00051 0.00046 1.87625 A16 2.10393 0.00007 -0.00063 0.00065 0.00003 2.10396 A17 2.06315 0.00003 0.00027 0.00013 0.00040 2.06355 A18 2.11509 -0.00010 0.00024 -0.00081 -0.00056 2.11453 A19 2.10638 -0.00007 -0.00015 -0.00026 -0.00040 2.10597 A20 2.11468 0.00004 0.00012 0.00002 0.00015 2.11483 A21 2.06210 0.00003 -0.00001 0.00023 0.00022 2.06232 A22 2.10638 -0.00007 -0.00015 -0.00026 -0.00040 2.10597 A23 2.11468 0.00004 0.00012 0.00002 0.00015 2.11483 A24 2.06210 0.00003 -0.00001 0.00023 0.00022 2.06232 D1 -0.54823 -0.00001 -0.00268 0.00234 -0.00034 -0.54857 D2 1.55216 -0.00005 -0.00315 0.00196 -0.00120 1.55097 D3 -2.67793 -0.00005 -0.00286 0.00206 -0.00080 -2.67873 D4 2.64127 0.00007 -0.00029 0.00297 0.00268 2.64395 D5 -1.54152 0.00003 -0.00076 0.00258 0.00182 -1.53970 D6 0.51157 0.00003 -0.00047 0.00269 0.00222 0.51379 D7 0.03022 -0.00008 -0.00072 -0.00149 -0.00221 0.02802 D8 -3.10303 0.00004 0.00193 -0.00009 0.00183 -3.10120 D9 3.12247 -0.00016 -0.00318 -0.00211 -0.00529 3.11718 D10 -0.01079 -0.00004 -0.00054 -0.00071 -0.00125 -0.01203 D11 0.76733 0.00003 0.00426 -0.00268 0.00159 0.76891 D12 2.90378 0.00001 0.00402 -0.00229 0.00174 2.90552 D13 -1.32510 0.00003 0.00417 -0.00176 0.00240 -1.32269 D14 -1.32510 0.00003 0.00417 -0.00176 0.00240 -1.32269 D15 0.81136 0.00000 0.00393 -0.00138 0.00255 0.81391 D16 2.86566 0.00003 0.00407 -0.00085 0.00322 2.86888 D17 2.90378 0.00001 0.00402 -0.00229 0.00174 2.90552 D18 -1.24295 -0.00002 0.00378 -0.00190 0.00189 -1.24107 D19 0.81136 0.00000 0.00393 -0.00138 0.00255 0.81391 D20 -0.54823 -0.00001 -0.00268 0.00234 -0.00034 -0.54857 D21 2.64127 0.00007 -0.00029 0.00297 0.00268 2.64395 D22 -2.67793 -0.00005 -0.00286 0.00206 -0.00080 -2.67873 D23 0.51157 0.00003 -0.00047 0.00269 0.00222 0.51379 D24 1.55216 -0.00005 -0.00315 0.00196 -0.00120 1.55097 D25 -1.54152 0.00003 -0.00076 0.00258 0.00182 -1.53970 D26 0.03022 -0.00008 -0.00072 -0.00149 -0.00221 0.02802 D27 -3.10303 0.00004 0.00193 -0.00009 0.00183 -3.10120 D28 3.12247 -0.00016 -0.00318 -0.00211 -0.00529 3.11718 D29 -0.01079 -0.00004 -0.00054 -0.00071 -0.00125 -0.01203 D30 0.26216 0.00013 0.00262 0.00102 0.00365 0.26581 D31 -2.88752 0.00001 0.00006 -0.00034 -0.00028 -2.88780 D32 -2.88752 0.00001 0.00006 -0.00034 -0.00028 -2.88780 D33 0.24598 -0.00012 -0.00251 -0.00169 -0.00420 0.24178 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-2.668791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567263 -0.341398 0.293003 2 6 0 -1.063713 -0.273569 0.088332 3 6 0 -0.594535 1.186336 -0.091375 4 6 0 -1.261435 2.101504 0.920982 5 6 0 -2.482164 1.843486 1.358300 6 6 0 -3.207991 0.643329 0.899452 7 1 0 0.483386 1.239722 0.002751 8 1 0 -0.574691 -0.705370 0.959616 9 1 0 -0.772280 -0.861549 -0.773626 10 1 0 -3.083345 -1.227392 -0.024048 11 1 0 -0.735008 2.983460 1.232232 12 1 0 -2.976879 2.502716 2.045154 13 1 0 -4.263856 0.589442 1.082048 14 1 0 -0.853066 1.528154 -1.091901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518932 0.000000 3 C 2.524554 1.543938 0.000000 4 C 2.840302 2.524554 1.518932 0.000000 5 C 2.432246 2.847235 2.469119 1.322120 0.000000 6 C 1.322120 2.469119 2.847235 2.432246 1.475718 7 H 3.448282 2.165846 1.083339 2.151794 3.316102 8 H 2.132415 1.088453 2.164146 2.889923 3.208437 9 H 2.151794 1.083339 2.165846 3.448282 3.845260 10 H 1.073241 2.236364 3.467678 3.910753 3.420906 11 H 3.910753 3.467678 2.236364 1.073241 2.089973 12 H 3.365532 3.898348 3.460228 2.089852 1.072892 13 H 2.089852 3.460228 3.898348 3.365532 2.196217 14 H 2.889923 2.164146 1.088453 2.132415 2.959202 6 7 8 9 10 6 C 0.000000 7 H 3.845260 0.000000 8 H 2.959202 2.412158 0.000000 9 H 3.316102 2.568034 1.751445 0.000000 10 H 2.089973 4.336928 2.744712 2.456976 0.000000 11 H 3.420906 2.456976 3.702363 4.336928 4.982389 12 H 2.196217 4.211888 4.152195 4.911625 4.266924 13 H 1.072892 4.911625 3.911709 4.211888 2.432682 14 H 3.208437 1.751445 3.045463 2.412158 3.702363 11 12 13 14 11 H 0.000000 12 H 2.432682 0.000000 13 H 4.266924 2.498900 0.000000 14 H 2.744712 3.911709 4.152195 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 -0.051593 1.419214 0.120920 2 6 0 -0.314874 0.704833 -1.193423 3 6 0 0.314874 -0.704833 -1.193423 4 6 0 0.051593 -1.419214 0.120920 5 6 0 -0.051593 -0.736053 1.248149 6 6 0 0.051593 0.736053 1.248149 7 1 0 -0.076517 -1.281735 -2.022653 8 1 0 -1.390971 0.619605 -1.333000 9 1 0 0.076517 1.281735 -2.022653 10 1 0 0.000032 2.491194 0.114656 11 1 0 -0.000032 -2.491194 0.114656 12 1 0 -0.200787 -1.233211 2.187122 13 1 0 0.200787 1.233211 2.187122 14 1 0 1.390971 -0.619605 -1.333000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911501 5.0829848 2.7041961 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7156076056 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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. Keep R1 ints in memory in canonical form, NReq=3922628. SCF Done: E(RHF) = -230.543231101 A.U. after 9 cycles Convg = 0.2981D-08 -V/T = 2.0017 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 0.000022057 0.000100740 -0.000055172 2 6 -0.000020691 -0.000039320 0.000046762 3 6 -0.000022343 0.000056121 -0.000022632 4 6 -0.000003425 -0.000108014 0.000044725 5 6 -0.000039441 0.000030123 -0.000119592 6 6 0.000061062 -0.000038564 0.000107469 7 1 -0.000016707 0.000012602 0.000009991 8 1 0.000035662 -0.000004312 0.000014798 9 1 -0.000020419 0.000001892 0.000010827 10 1 -0.000015539 -0.000020901 -0.000020278 11 1 0.000020980 0.000018776 0.000017227 12 1 -0.000006585 -0.000014721 0.000005226 13 1 0.000001446 0.000016727 -0.000002345 14 1 0.000003944 -0.000011150 -0.000037006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119592 RMS 0.000042555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069306 RMS 0.000017751 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.36D-06 DEPred=-2.67D-06 R= 8.83D-01 SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.4270D+00 4.1757D-02 Trust test= 8.83D-01 RLast= 1.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00808 0.01009 0.01287 0.01821 Eigenvalues --- 0.01940 0.02846 0.03784 0.04637 0.05430 Eigenvalues --- 0.06002 0.08947 0.08979 0.09385 0.11807 Eigenvalues --- 0.15394 0.15976 0.15999 0.16072 0.20402 Eigenvalues --- 0.20415 0.21999 0.27029 0.27283 0.27817 Eigenvalues --- 0.29529 0.36523 0.37166 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37506 0.50967 Eigenvalues --- 0.62098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.30014239D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73988 0.17262 0.07731 0.01019 Iteration 1 RMS(Cart)= 0.00042371 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 2.10D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87037 -0.00003 0.00002 -0.00005 -0.00003 2.87033 R2 2.49844 -0.00003 0.00001 -0.00003 -0.00003 2.49842 R3 2.02813 0.00003 0.00000 0.00007 0.00007 2.02820 R4 2.91762 0.00001 -0.00011 0.00010 -0.00001 2.91761 R5 2.05688 0.00003 0.00018 -0.00012 0.00006 2.05694 R6 2.04721 -0.00002 -0.00004 0.00001 -0.00003 2.04719 R7 2.87037 -0.00003 0.00002 -0.00005 -0.00003 2.87033 R8 2.04721 -0.00002 -0.00004 0.00001 -0.00003 2.04719 R9 2.05688 0.00003 0.00018 -0.00012 0.00006 2.05694 R10 2.49844 -0.00003 0.00001 -0.00003 -0.00003 2.49842 R11 2.02813 0.00003 0.00000 0.00007 0.00007 2.02820 R12 2.78870 -0.00007 -0.00027 0.00008 -0.00019 2.78851 R13 2.02747 0.00000 0.00003 -0.00004 0.00000 2.02747 R14 2.02747 0.00000 0.00003 -0.00004 0.00000 2.02747 A1 2.10396 0.00001 -0.00021 0.00019 -0.00001 2.10395 A2 2.06355 -0.00001 0.00001 0.00001 0.00002 2.06357 A3 2.11453 0.00000 0.00020 -0.00024 -0.00004 2.11448 A4 1.93769 -0.00002 -0.00020 -0.00012 -0.00032 1.93737 A5 1.89563 0.00002 0.00024 0.00005 0.00029 1.89592 A6 1.92758 0.00000 0.00000 -0.00013 -0.00013 1.92745 A7 1.90897 0.00000 -0.00003 0.00000 -0.00002 1.90894 A8 1.91649 0.00000 0.00010 0.00003 0.00013 1.91662 A9 1.87625 0.00000 -0.00010 0.00017 0.00007 1.87632 A10 1.93769 -0.00002 -0.00020 -0.00012 -0.00032 1.93737 A11 1.91649 0.00000 0.00010 0.00003 0.00013 1.91662 A12 1.90897 0.00000 -0.00003 0.00000 -0.00002 1.90894 A13 1.92758 0.00000 0.00000 -0.00013 -0.00013 1.92745 A14 1.89563 0.00002 0.00024 0.00005 0.00029 1.89592 A15 1.87625 0.00000 -0.00010 0.00017 0.00007 1.87632 A16 2.10396 0.00001 -0.00021 0.00019 -0.00001 2.10395 A17 2.06355 -0.00001 0.00001 0.00001 0.00002 2.06357 A18 2.11453 0.00000 0.00020 -0.00024 -0.00004 2.11448 A19 2.10597 0.00000 0.00005 -0.00006 -0.00001 2.10596 A20 2.11483 0.00001 0.00001 0.00008 0.00009 2.11492 A21 2.06232 -0.00002 -0.00006 -0.00001 -0.00007 2.06225 A22 2.10597 0.00000 0.00005 -0.00006 -0.00001 2.10596 A23 2.11483 0.00001 0.00001 0.00008 0.00009 2.11492 A24 2.06232 -0.00002 -0.00006 -0.00001 -0.00007 2.06225 D1 -0.54857 -0.00003 -0.00082 -0.00043 -0.00125 -0.54982 D2 1.55097 -0.00002 -0.00083 -0.00046 -0.00129 1.54967 D3 -2.67873 -0.00002 -0.00081 -0.00030 -0.00111 -2.67984 D4 2.64395 -0.00001 -0.00098 0.00048 -0.00050 2.64345 D5 -1.53970 -0.00001 -0.00099 0.00045 -0.00054 -1.54024 D6 0.51379 0.00000 -0.00097 0.00061 -0.00036 0.51343 D7 0.02802 0.00003 0.00036 0.00092 0.00127 0.02929 D8 -3.10120 0.00001 -0.00011 0.00033 0.00022 -3.10098 D9 3.11718 0.00001 0.00052 -0.00001 0.00050 3.11768 D10 -0.01203 -0.00001 0.00005 -0.00060 -0.00055 -0.01258 D11 0.76891 0.00001 0.00102 0.00005 0.00107 0.76998 D12 2.90552 0.00000 0.00095 -0.00017 0.00078 2.90630 D13 -1.32269 0.00000 0.00087 0.00006 0.00093 -1.32177 D14 -1.32269 0.00000 0.00087 0.00006 0.00093 -1.32177 D15 0.81391 -0.00002 0.00080 -0.00016 0.00064 0.81455 D16 2.86888 -0.00002 0.00071 0.00007 0.00078 2.86967 D17 2.90552 0.00000 0.00095 -0.00017 0.00078 2.90630 D18 -1.24107 -0.00002 0.00088 -0.00039 0.00049 -1.24058 D19 0.81391 -0.00002 0.00080 -0.00016 0.00064 0.81455 D20 -0.54857 -0.00003 -0.00082 -0.00043 -0.00125 -0.54982 D21 2.64395 -0.00001 -0.00098 0.00048 -0.00050 2.64345 D22 -2.67873 -0.00002 -0.00081 -0.00030 -0.00111 -2.67984 D23 0.51379 0.00000 -0.00097 0.00061 -0.00036 0.51343 D24 1.55097 -0.00002 -0.00083 -0.00046 -0.00129 1.54967 D25 -1.53970 -0.00001 -0.00099 0.00045 -0.00054 -1.54024 D26 0.02802 0.00003 0.00036 0.00092 0.00127 0.02929 D27 -3.10120 0.00001 -0.00011 0.00033 0.00022 -3.10098 D28 3.11718 0.00001 0.00052 -0.00001 0.00050 3.11768 D29 -0.01203 -0.00001 0.00005 -0.00060 -0.00055 -0.01258 D30 0.26581 -0.00002 -0.00010 -0.00118 -0.00128 0.26453 D31 -2.88780 0.00000 0.00036 -0.00061 -0.00026 -2.88806 D32 -2.88780 0.00000 0.00036 -0.00061 -0.00026 -2.88806 D33 0.24178 0.00002 0.00081 -0.00004 0.00077 0.24254 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.811570D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3221 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5439 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5189 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3221 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0732 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4757 -DE/DX = -0.0001 ! ! R13 R(5,12) 1.0729 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5481 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.2326 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.1534 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.0213 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6118 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.4423 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.3757 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.8067 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.5011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.0213 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.8067 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.3757 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.4423 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.6118 -DE/DX = 0.0 ! ! A15 A(7,3,14) 107.5011 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5481 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.2326 -DE/DX = 0.0 ! ! A18 A(5,4,11) 121.1534 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6635 -DE/DX = 0.0 ! ! A20 A(4,5,12) 121.1706 -DE/DX = 0.0 ! ! A21 A(6,5,12) 118.1623 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6635 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.1706 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.1623 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.4307 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.8638 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -153.4797 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 151.4871 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -88.2184 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 29.4381 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.6052 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.6855 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 178.6013 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.6894 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.0555 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 166.4738 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -75.7848 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -75.7848 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 46.6335 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 164.3749 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 166.4738 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -71.1079 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 46.6335 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -31.4307 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 151.4871 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -153.4797 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 29.4381 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 88.8638 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -88.2184 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.6052 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -177.6855 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 178.6013 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.6894 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 15.2296 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -165.4588 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -165.4588 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 13.8528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567263 -0.341398 0.293003 2 6 0 -1.063713 -0.273569 0.088332 3 6 0 -0.594535 1.186336 -0.091375 4 6 0 -1.261435 2.101504 0.920982 5 6 0 -2.482164 1.843486 1.358300 6 6 0 -3.207991 0.643329 0.899452 7 1 0 0.483386 1.239722 0.002751 8 1 0 -0.574691 -0.705370 0.959616 9 1 0 -0.772280 -0.861549 -0.773626 10 1 0 -3.083345 -1.227392 -0.024048 11 1 0 -0.735008 2.983460 1.232232 12 1 0 -2.976879 2.502716 2.045154 13 1 0 -4.263856 0.589442 1.082048 14 1 0 -0.853066 1.528154 -1.091901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518932 0.000000 3 C 2.524554 1.543938 0.000000 4 C 2.840302 2.524554 1.518932 0.000000 5 C 2.432246 2.847235 2.469119 1.322120 0.000000 6 C 1.322120 2.469119 2.847235 2.432246 1.475718 7 H 3.448282 2.165846 1.083339 2.151794 3.316102 8 H 2.132415 1.088453 2.164146 2.889923 3.208437 9 H 2.151794 1.083339 2.165846 3.448282 3.845260 10 H 1.073241 2.236364 3.467678 3.910753 3.420906 11 H 3.910753 3.467678 2.236364 1.073241 2.089973 12 H 3.365532 3.898348 3.460228 2.089852 1.072892 13 H 2.089852 3.460228 3.898348 3.365532 2.196217 14 H 2.889923 2.164146 1.088453 2.132415 2.959202 6 7 8 9 10 6 C 0.000000 7 H 3.845260 0.000000 8 H 2.959202 2.412158 0.000000 9 H 3.316102 2.568034 1.751445 0.000000 10 H 2.089973 4.336928 2.744712 2.456976 0.000000 11 H 3.420906 2.456976 3.702363 4.336928 4.982389 12 H 2.196217 4.211888 4.152195 4.911625 4.266924 13 H 1.072892 4.911625 3.911709 4.211888 2.432682 14 H 3.208437 1.751445 3.045463 2.412158 3.702363 11 12 13 14 11 H 0.000000 12 H 2.432682 0.000000 13 H 4.266924 2.498900 0.000000 14 H 2.744712 3.911709 4.152195 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 -0.051593 1.419214 0.120920 2 6 0 -0.314874 0.704833 -1.193423 3 6 0 0.314874 -0.704833 -1.193423 4 6 0 0.051593 -1.419214 0.120920 5 6 0 -0.051593 -0.736053 1.248149 6 6 0 0.051593 0.736053 1.248149 7 1 0 -0.076517 -1.281735 -2.022653 8 1 0 -1.390971 0.619605 -1.333000 9 1 0 0.076517 1.281735 -2.022653 10 1 0 0.000032 2.491194 0.114656 11 1 0 -0.000032 -2.491194 0.114656 12 1 0 -0.200787 -1.233211 2.187122 13 1 0 0.200787 1.233211 2.187122 14 1 0 1.390971 -0.619605 -1.333000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911501 5.0829848 2.7041961 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16845 -11.16844 -11.16703 -11.16683 -11.16493 Alpha occ. eigenvalues -- -11.16445 -1.13125 -1.01192 -1.00467 -0.84946 Alpha occ. eigenvalues -- -0.79925 -0.69307 -0.67157 -0.61059 -0.58518 Alpha occ. eigenvalues -- -0.58263 -0.54153 -0.51343 -0.47039 -0.44600 Alpha occ. eigenvalues -- -0.42385 -0.30292 Alpha virt. eigenvalues -- 0.13620 0.26306 0.26763 0.31574 0.32796 Alpha virt. eigenvalues -- 0.33884 0.35250 0.36137 0.37939 0.40541 Alpha virt. eigenvalues -- 0.42084 0.44455 0.46707 0.55677 0.65786 Alpha virt. eigenvalues -- 0.73605 0.87894 0.92752 0.94363 0.98196 Alpha virt. eigenvalues -- 1.02103 1.03048 1.05130 1.06808 1.09754 Alpha virt. eigenvalues -- 1.10457 1.13195 1.16456 1.18349 1.20761 Alpha virt. eigenvalues -- 1.30501 1.31968 1.33286 1.36877 1.37085 Alpha virt. eigenvalues -- 1.41888 1.43571 1.43731 1.50666 1.57407 Alpha virt. eigenvalues -- 1.67322 1.72849 1.74643 1.81626 2.05948 Alpha virt. eigenvalues -- 2.25815 2.31535 2.60831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295467 0.281110 -0.081774 -0.002470 -0.101967 0.535977 2 C 0.281110 5.416384 0.269949 -0.081774 0.001973 -0.097414 3 C -0.081774 0.269949 5.416384 0.281110 -0.097414 0.001973 4 C -0.002470 -0.081774 0.281110 5.295467 0.535977 -0.101967 5 C -0.101967 0.001973 -0.097414 0.535977 5.232165 0.341158 6 C 0.535977 -0.097414 0.001973 -0.101967 0.341158 5.232165 7 H 0.004015 -0.040220 0.391800 -0.043884 0.003736 -0.000450 8 H -0.054239 0.380482 -0.046087 0.003461 0.002088 -0.001214 9 H -0.043884 0.391800 -0.040220 0.004015 -0.000450 0.003736 10 H 0.405040 -0.031701 0.002022 -0.000182 0.002680 -0.040642 11 H -0.000182 0.002022 -0.031701 0.405040 -0.040642 0.002680 12 H 0.001903 0.000102 0.002142 -0.035783 0.401008 -0.031377 13 H -0.035783 0.002142 0.000102 0.001903 -0.031377 0.401008 14 H 0.003461 -0.046087 0.380482 -0.054239 -0.001214 0.002088 7 8 9 10 11 12 1 C 0.004015 -0.054239 -0.043884 0.405040 -0.000182 0.001903 2 C -0.040220 0.380482 0.391800 -0.031701 0.002022 0.000102 3 C 0.391800 -0.046087 -0.040220 0.002022 -0.031701 0.002142 4 C -0.043884 0.003461 0.004015 -0.000182 0.405040 -0.035783 5 C 0.003736 0.002088 -0.000450 0.002680 -0.040642 0.401008 6 C -0.000450 -0.001214 0.003736 -0.040642 0.002680 -0.031377 7 H 0.497565 -0.002777 -0.001061 -0.000019 -0.002241 -0.000029 8 H -0.002777 0.509076 -0.024257 0.000778 -0.000023 -0.000005 9 H -0.001061 -0.024257 0.497565 -0.002241 -0.000019 0.000000 10 H -0.000019 0.000778 -0.002241 0.439942 0.000001 -0.000036 11 H -0.002241 -0.000023 -0.000019 0.000001 0.439942 -0.001905 12 H -0.000029 -0.000005 0.000000 -0.000036 -0.001905 0.434763 13 H 0.000000 -0.000052 -0.000029 -0.001905 -0.000036 -0.000542 14 H -0.024257 0.003527 -0.002777 -0.000023 0.000778 -0.000052 13 14 1 C -0.035783 0.003461 2 C 0.002142 -0.046087 3 C 0.000102 0.380482 4 C 0.001903 -0.054239 5 C -0.031377 -0.001214 6 C 0.401008 0.002088 7 H 0.000000 -0.024257 8 H -0.000052 0.003527 9 H -0.000029 -0.002777 10 H -0.001905 -0.000023 11 H -0.000036 0.000778 12 H -0.000542 -0.000052 13 H 0.434763 -0.000005 14 H -0.000005 0.509076 Mulliken atomic charges: 1 1 C -0.206673 2 C -0.448769 3 C -0.448769 4 C -0.206673 5 C -0.247721 6 C -0.247721 7 H 0.217824 8 H 0.229241 9 H 0.217824 10 H 0.226286 11 H 0.226286 12 H 0.229813 13 H 0.229813 14 H 0.229241 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019612 2 C -0.001704 3 C -0.001704 4 C 0.019612 5 C -0.017908 6 C -0.017908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 505.3928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3901 Tot= 0.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3670 YY= -34.8508 ZZ= -34.6719 XY= 0.2428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7371 YY= 1.7791 ZZ= 1.9580 XY= 0.2428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6641 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1236 XYZ= 0.8162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5509 YYYY= -283.6941 ZZZZ= -297.2399 XXXY= 9.6108 XXXZ= 0.0000 YYYX= 12.7258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.2195 XXZZ= -66.5257 YYZZ= -99.1255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9548 N-N= 2.197156076056D+02 E-N=-9.753967787545D+02 KE= 2.301548170981D+02 Symmetry A KE= 1.175860276504D+02 Symmetry B KE= 1.125687894478D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H8|SP3609|13-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,-2.5672633033,-0.34 13980585,0.2930025158|C,-1.0637127814,-0.2735689999,0.0883318428|C,-0. 5945351954,1.1863357075,-0.0913747543|C,-1.2614348816,2.10150398,0.920 9823363|C,-2.4821641121,1.843485748,1.3583002786|C,-3.2079910196,0.643 3290656,0.8994517958|H,0.483386146,1.239722321,0.0027505939|H,-0.57469 10992,-0.7053704395,0.9596155912|H,-0.7722800465,-0.8615485758,-0.7736 258762|H,-3.0833451326,-1.227392227,-0.024047931|H,-0.7350084555,2.983 4596397,1.2322322992|H,-2.9768791213,2.5027162159,2.0451543395|H,-4.26 38560507,0.5894417969,1.0820482072|H,-0.8530661919,1.5281540663,-1.091 9006123||Version=IA32W-G09RevB.01|State=1-A|HF=-230.5432311|RMSD=2.981 e-009|RMSF=4.255e-005|Dipole=0.1267145,-0.0494691,-0.0710521|Quadrupol e=1.0719997,0.4607968,-1.5327965,0.517739,-1.0448491,1.6160594|PG=C02 [X(C6H8)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:09:05 2011.