Entering Link 1 = C:\G09W\l1.exe PID= 2300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %mem=250MB %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\anti(moststable)_ 15hexadiene.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 -0.53934 0.55814 -0.30868 C 0.53934 -0.55814 -0.30868 C 0.08861 1.92962 -0.34671 C -0.08881 -1.92982 -0.3342 C -1.38405 -2.16139 -0.36329 C -0.04734 2.78988 -1.33341 H -0.62055 2.5578 -2.21222 H 0.41019 3.76048 -1.306 H 0.67045 2.19808 0.51895 H -1.15715 0.45181 0.57521 H -1.17965 0.42587 -1.17691 H 1.17407 -0.43127 -1.18179 H 1.1628 -0.44635 0.57055 H 0.60144 -2.7565 -0.34474 H -1.78087 -3.15825 -0.39417 H -2.10258 -1.36241 -0.35469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,10) 1.0836 estimate D2E/DX2 ! ! R4 R(1,11) 1.0869 estimate D2E/DX2 ! ! R5 R(2,4) 1.5089 estimate D2E/DX2 ! ! R6 R(2,12) 1.0869 estimate D2E/DX2 ! ! R7 R(2,13) 1.0836 estimate D2E/DX2 ! ! R8 R(3,6) 1.3161 estimate D2E/DX2 ! ! R9 R(3,9) 1.077 estimate D2E/DX2 ! ! R10 R(4,5) 1.3161 estimate D2E/DX2 ! ! R11 R(4,14) 1.077 estimate D2E/DX2 ! ! R12 R(5,15) 1.0734 estimate D2E/DX2 ! ! R13 R(5,16) 1.0746 estimate D2E/DX2 ! ! R14 R(6,7) 1.0746 estimate D2E/DX2 ! ! R15 R(6,8) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3734 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.003 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7756 estimate D2E/DX2 ! ! A4 A(3,1,10) 110.3055 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.6121 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.6832 estimate D2E/DX2 ! ! A7 A(1,2,4) 111.3734 estimate D2E/DX2 ! ! A8 A(1,2,12) 108.7756 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.003 estimate D2E/DX2 ! ! A10 A(4,2,12) 109.6121 estimate D2E/DX2 ! ! A11 A(4,2,13) 110.3055 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.6832 estimate D2E/DX2 ! ! A13 A(1,3,6) 124.7526 estimate D2E/DX2 ! ! A14 A(1,3,9) 115.5393 estimate D2E/DX2 ! ! A15 A(6,3,9) 119.7002 estimate D2E/DX2 ! ! A16 A(2,4,5) 124.7526 estimate D2E/DX2 ! ! A17 A(2,4,14) 115.5393 estimate D2E/DX2 ! ! A18 A(5,4,14) 119.7002 estimate D2E/DX2 ! ! A19 A(4,5,15) 121.8624 estimate D2E/DX2 ! ! A20 A(4,5,16) 121.8069 estimate D2E/DX2 ! ! A21 A(15,5,16) 116.3305 estimate D2E/DX2 ! ! A22 A(3,6,7) 121.8069 estimate D2E/DX2 ! ! A23 A(3,6,8) 121.8623 estimate D2E/DX2 ! ! A24 A(7,6,8) 116.3305 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -177.4079 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -56.4946 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 60.66 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 60.66 estimate D2E/DX2 ! ! D5 D(10,1,2,12) -178.4267 estimate D2E/DX2 ! ! D6 D(10,1,2,13) -61.2721 estimate D2E/DX2 ! ! D7 D(11,1,2,4) -56.4946 estimate D2E/DX2 ! ! D8 D(11,1,2,12) 64.4187 estimate D2E/DX2 ! ! D9 D(11,1,2,13) -178.4267 estimate D2E/DX2 ! ! D10 D(2,1,3,6) 115.89 estimate D2E/DX2 ! ! D11 D(2,1,3,9) -65.1378 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -122.9355 estimate D2E/DX2 ! ! D13 D(10,1,3,9) 56.0367 estimate D2E/DX2 ! ! D14 D(11,1,3,6) -4.5322 estimate D2E/DX2 ! ! D15 D(11,1,3,9) 174.4399 estimate D2E/DX2 ! ! D16 D(1,2,4,5) 0.49 estimate D2E/DX2 ! ! D17 D(1,2,4,14) 179.4622 estimate D2E/DX2 ! ! D18 D(12,2,4,5) -119.9323 estimate D2E/DX2 ! ! D19 D(12,2,4,14) 59.0399 estimate D2E/DX2 ! ! D20 D(13,2,4,5) 121.6645 estimate D2E/DX2 ! ! D21 D(13,2,4,14) -59.3633 estimate D2E/DX2 ! ! D22 D(1,3,6,7) -1.0245 estimate D2E/DX2 ! ! D23 D(1,3,6,8) 179.1467 estimate D2E/DX2 ! ! D24 D(9,3,6,7) -179.9569 estimate D2E/DX2 ! ! D25 D(9,3,6,8) 0.2144 estimate D2E/DX2 ! ! D26 D(2,4,5,15) 179.1467 estimate D2E/DX2 ! ! D27 D(2,4,5,16) -1.0245 estimate D2E/DX2 ! ! D28 D(14,4,5,15) 0.2144 estimate D2E/DX2 ! ! D29 D(14,4,5,16) -179.9569 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539336 0.558143 -0.308675 2 6 0 0.539336 -0.558143 -0.308675 3 6 0 0.088610 1.929618 -0.346714 4 6 0 -0.088814 -1.929815 -0.334197 5 6 0 -1.384048 -2.161389 -0.363291 6 6 0 -0.047339 2.789877 -1.333414 7 1 0 -0.620552 2.557797 -2.212216 8 1 0 0.410188 3.760484 -1.306003 9 1 0 0.670445 2.198085 0.518949 10 1 0 -1.157153 0.451812 0.575207 11 1 0 -1.179646 0.425875 -1.176906 12 1 0 1.174067 -0.431266 -1.181793 13 1 0 1.162802 -0.446353 0.570555 14 1 0 0.601444 -2.756502 -0.344739 15 1 0 -1.780871 -3.158254 -0.394174 16 1 0 -2.102579 -1.362411 -0.354693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552298 0.000000 3 C 1.508876 2.528549 0.000000 4 C 2.528549 1.508876 3.863530 0.000000 5 C 2.848224 2.504553 4.348027 1.316094 0.000000 6 C 2.504553 3.550143 1.316094 4.824484 5.219479 7 H 2.762006 3.831174 2.092275 4.893706 5.125638 8 H 3.485864 4.434173 2.091821 5.794214 6.259119 9 H 2.199532 2.880788 1.077023 4.282977 4.899418 10 H 1.083629 2.163176 2.141443 2.764148 2.785871 11 H 1.086884 2.162641 2.135167 2.729349 2.719868 12 H 2.162641 1.086884 2.729349 2.135167 3.194875 13 H 2.163176 1.083629 2.764148 2.141443 3.209339 14 H 3.505646 2.199532 4.714099 1.077023 2.072843 15 H 3.919226 3.485864 5.420670 2.091821 1.073388 16 H 2.476767 2.762006 3.954596 2.092275 1.074582 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073388 1.824858 0.000000 9 H 2.072843 3.042257 2.416459 0.000000 10 H 3.215753 3.534521 4.116166 2.528388 0.000000 11 H 2.625856 2.435066 3.696466 3.072375 1.752449 12 H 3.448272 3.635509 4.262594 3.171694 3.049830 13 H 3.944962 4.466440 4.667481 2.690377 2.487752 14 H 5.671042 5.763898 6.590275 5.029776 3.772564 15 H 6.266384 6.109407 7.314446 5.960966 3.789631 16 H 4.735335 4.584193 5.784726 4.596743 2.247210 11 12 13 14 15 11 H 0.000000 12 H 2.504931 0.000000 13 H 3.049830 1.752449 0.000000 14 H 3.740629 2.536786 2.547483 0.000000 15 H 3.717542 4.097373 4.117076 2.416459 0.000000 16 H 2.173892 3.505358 3.515388 3.042257 1.824858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369443 -0.286382 0.327249 2 6 0 0.559558 0.884505 -0.091809 3 6 0 -1.813320 0.148659 0.378870 4 6 0 1.995223 0.434103 -0.204558 5 6 0 2.415411 -0.794110 0.012323 6 6 0 -2.766105 -0.319237 -0.399189 7 1 0 -2.568162 -1.054481 -1.157452 8 1 0 -3.782740 0.014279 -0.313260 9 1 0 -2.049957 0.884798 1.128590 10 1 0 -0.053896 -0.658191 1.294948 11 1 0 -0.257631 -1.095501 -0.389787 12 1 0 0.222742 1.272775 -1.049472 13 1 0 0.471828 1.682423 0.636121 14 1 0 2.698347 1.194053 -0.501324 15 1 0 3.448056 -1.066858 -0.094520 16 1 0 1.743473 -1.578522 0.308841 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7998674 1.6071881 1.4982203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5810429788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689248245 A.U. after 12 cycles Convg = 0.3082D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17311 -11.17198 -11.16920 -11.16621 -11.15688 Alpha occ. eigenvalues -- -11.15590 -1.10203 -1.05220 -0.97063 -0.87804 Alpha occ. eigenvalues -- -0.76348 -0.73900 -0.65897 -0.64323 -0.59910 Alpha occ. eigenvalues -- -0.59739 -0.56204 -0.50713 -0.50371 -0.48131 Alpha occ. eigenvalues -- -0.46628 -0.36463 -0.35877 Alpha virt. eigenvalues -- 0.19099 0.19357 0.28079 0.29436 0.30420 Alpha virt. eigenvalues -- 0.31901 0.33285 0.34925 0.37033 0.38012 Alpha virt. eigenvalues -- 0.38533 0.40620 0.41492 0.51945 0.53478 Alpha virt. eigenvalues -- 0.60323 0.61070 0.87299 0.90800 0.92711 Alpha virt. eigenvalues -- 0.97245 0.97938 0.99460 1.03514 1.07176 Alpha virt. eigenvalues -- 1.08227 1.09959 1.11858 1.12650 1.13558 Alpha virt. eigenvalues -- 1.17135 1.20094 1.29513 1.33144 1.33617 Alpha virt. eigenvalues -- 1.36588 1.39146 1.39690 1.40749 1.42947 Alpha virt. eigenvalues -- 1.45104 1.53509 1.62185 1.63688 1.67977 Alpha virt. eigenvalues -- 1.73991 1.76450 2.00523 2.07709 2.22799 Alpha virt. eigenvalues -- 2.63216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456251 0.246093 0.281085 -0.075040 -0.011785 -0.080951 2 C 0.246093 5.454810 -0.083409 0.268812 -0.076047 0.000863 3 C 0.281085 -0.083409 5.255924 0.004216 0.000136 0.547068 4 C -0.075040 0.268812 0.004216 5.255669 0.543823 -0.000037 5 C -0.011785 -0.076047 0.000136 0.543823 5.219850 -0.000001 6 C -0.080951 0.000863 0.547068 -0.000037 -0.000001 5.195601 7 H -0.001922 0.000073 -0.054787 -0.000003 -0.000001 0.399856 8 H 0.002684 -0.000070 -0.051293 0.000001 0.000000 0.395866 9 H -0.040279 -0.000231 0.397938 -0.000032 -0.000003 -0.041041 10 H 0.385870 -0.048154 -0.044873 0.000752 0.000071 0.000837 11 H 0.391664 -0.043702 -0.049350 -0.000264 -0.000034 0.001794 12 H -0.042827 0.382240 0.000306 -0.046057 0.000982 0.000832 13 H -0.043828 0.383622 0.000020 -0.046191 0.001184 0.000164 14 H 0.002421 -0.039450 -0.000036 0.403462 -0.042372 0.000000 15 H 0.000131 0.002612 -0.000001 -0.049334 0.396757 0.000000 16 H -0.000305 -0.003293 0.000149 -0.053165 0.401189 -0.000005 7 8 9 10 11 12 1 C -0.001922 0.002684 -0.040279 0.385870 0.391664 -0.042827 2 C 0.000073 -0.000070 -0.000231 -0.048154 -0.043702 0.382240 3 C -0.054787 -0.051293 0.397938 -0.044873 -0.049350 0.000306 4 C -0.000003 0.000001 -0.000032 0.000752 -0.000264 -0.046057 5 C -0.000001 0.000000 -0.000003 0.000071 -0.000034 0.000982 6 C 0.399856 0.395866 -0.041041 0.000837 0.001794 0.000832 7 H 0.468883 -0.021677 0.002319 0.000065 0.002247 0.000066 8 H -0.021677 0.467010 -0.002119 -0.000060 0.000062 -0.000009 9 H 0.002319 -0.002119 0.461138 -0.000552 0.002202 0.000216 10 H 0.000065 -0.000060 -0.000552 0.503484 -0.025498 0.003224 11 H 0.002247 0.000062 0.002202 -0.025498 0.496919 -0.001822 12 H 0.000066 -0.000009 0.000216 0.003224 -0.001822 0.498969 13 H 0.000002 0.000001 0.001261 -0.002138 0.003101 -0.026310 14 H 0.000000 0.000000 0.000000 -0.000025 -0.000001 -0.000750 15 H 0.000000 0.000000 0.000000 -0.000014 -0.000004 -0.000050 16 H 0.000000 0.000000 -0.000001 0.000152 0.000067 0.000079 13 14 15 16 1 C -0.043828 0.002421 0.000131 -0.000305 2 C 0.383622 -0.039450 0.002612 -0.003293 3 C 0.000020 -0.000036 -0.000001 0.000149 4 C -0.046191 0.403462 -0.049334 -0.053165 5 C 0.001184 -0.042372 0.396757 0.401189 6 C 0.000164 0.000000 0.000000 -0.000005 7 H 0.000002 0.000000 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.001261 0.000000 0.000000 -0.000001 10 H -0.002138 -0.000025 -0.000014 0.000152 11 H 0.003101 -0.000001 -0.000004 0.000067 12 H -0.026310 -0.000750 -0.000050 0.000079 13 H 0.509372 -0.000727 -0.000049 0.000064 14 H -0.000727 0.456579 -0.002426 0.002126 15 H -0.000049 -0.002426 0.461807 -0.021714 16 H 0.000064 0.002126 -0.021714 0.464316 Mulliken atomic charges: 1 1 C -0.469263 2 C -0.444770 3 C -0.203093 4 C -0.206613 5 C -0.433748 6 C -0.420847 7 H 0.204879 8 H 0.209606 9 H 0.219184 10 H 0.226859 11 H 0.222619 12 H 0.230912 13 H 0.220452 14 H 0.221198 15 H 0.212285 16 H 0.210339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019785 2 C 0.006593 3 C 0.016091 4 C 0.014586 5 C -0.011123 6 C -0.006361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 829.3377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0712 Y= 0.2782 Z= 0.0473 Tot= 0.2910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4708 YY= -38.0163 ZZ= -40.2844 XY= -0.2551 XZ= -0.1574 YZ= 0.8075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4530 YY= 0.9075 ZZ= -1.3605 XY= -0.2551 XZ= -0.1574 YZ= 0.8075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1704 YYY= 0.0753 ZZZ= 0.8097 XYY= 3.9975 XXY= 1.8778 XXZ= -4.0894 XZZ= -3.3991 YZZ= 0.8112 YYZ= 0.0173 XYZ= -5.1335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.9755 YYYY= -150.8913 ZZZZ= -82.3363 XXXY= -11.9653 XXXZ= -1.4495 YYYX= -0.6570 YYYZ= 1.8631 ZZZX= 0.6710 ZZZY= 1.3809 XXYY= -176.2692 XXZZ= -178.5557 YYZZ= -37.0941 XXYZ= 5.6050 YYXZ= 0.7847 ZZXY= 2.0813 N-N= 2.165810429788D+02 E-N=-9.713546076378D+02 KE= 2.312964865341D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006341490 0.002503548 -0.006809924 2 6 -0.009984131 0.005594869 -0.001704163 3 6 -0.002689460 0.001109339 0.003188623 4 6 0.002664833 -0.003766311 -0.000363378 5 6 -0.002038833 -0.001679169 0.000705577 6 6 0.000992009 -0.000385527 -0.000521824 7 1 -0.000561573 0.000249903 0.000259223 8 1 0.000511752 -0.000247917 -0.000272437 9 1 0.000574814 0.000064678 -0.000326548 10 1 0.000660546 0.001277339 0.001517724 11 1 0.001867053 0.001731379 0.001750841 12 1 0.000086037 -0.000353798 0.001217596 13 1 0.002008568 -0.001447526 0.001092529 14 1 -0.000709066 0.000016011 0.000296639 15 1 0.000562160 0.000008353 0.000192151 16 1 -0.000286198 -0.004675170 -0.000222631 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984131 RMS 0.002593064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022731474 RMS 0.004269055 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27457 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62915 0.629151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.12225002D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14077918 RMS(Int)= 0.00506537 Iteration 2 RMS(Cart)= 0.00809194 RMS(Int)= 0.00030085 Iteration 3 RMS(Cart)= 0.00003730 RMS(Int)= 0.00030041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 -0.00082 0.00000 -0.00291 -0.00291 2.93051 R2 2.85136 0.00017 0.00000 0.00054 0.00054 2.85190 R3 2.04776 0.00074 0.00000 0.00203 0.00203 2.04980 R4 2.05391 -0.00271 0.00000 -0.00757 -0.00757 2.04634 R5 2.85136 0.00909 0.00000 0.02833 0.02833 2.87969 R6 2.05391 -0.00097 0.00000 -0.00271 -0.00271 2.05120 R7 2.04776 0.00189 0.00000 0.00523 0.00523 2.05299 R8 2.48706 0.00005 0.00000 0.00008 0.00008 2.48714 R9 2.03528 0.00006 0.00000 0.00017 0.00017 2.03545 R10 2.48706 0.00284 0.00000 0.00447 0.00447 2.49152 R11 2.03528 -0.00047 0.00000 -0.00127 -0.00127 2.03401 R12 2.02841 -0.00022 0.00000 -0.00059 -0.00059 2.02782 R13 2.03067 -0.00329 0.00000 -0.00882 -0.00882 2.02185 R14 2.03067 0.00003 0.00000 0.00009 0.00009 2.03076 R15 2.02841 -0.00001 0.00000 -0.00003 -0.00003 2.02838 A1 1.94383 -0.00029 0.00000 -0.00376 -0.00384 1.93999 A2 1.90246 0.00028 0.00000 -0.00204 -0.00221 1.90025 A3 1.89849 0.00111 0.00000 0.01544 0.01541 1.91391 A4 1.92519 -0.00129 0.00000 -0.02007 -0.02015 1.90505 A5 1.91309 -0.00029 0.00000 0.00062 0.00062 1.91371 A6 1.87943 0.00054 0.00000 0.01080 0.01075 1.89018 A7 1.94383 0.02273 0.00000 0.11075 0.11031 2.05414 A8 1.89849 -0.00624 0.00000 -0.01922 -0.01980 1.87869 A9 1.90246 -0.00484 0.00000 -0.01205 -0.01181 1.89065 A10 1.91309 -0.00628 0.00000 -0.01987 -0.02094 1.89215 A11 1.92519 -0.00843 0.00000 -0.04027 -0.04118 1.88402 A12 1.87943 0.00242 0.00000 -0.02353 -0.02467 1.85475 A13 2.17734 -0.00013 0.00000 -0.00047 -0.00066 2.17668 A14 2.01654 0.00039 0.00000 0.00239 0.00219 2.01873 A15 2.08916 -0.00024 0.00000 -0.00135 -0.00155 2.08761 A16 2.17734 0.01471 0.00000 0.06512 0.06506 2.24240 A17 2.01654 -0.00681 0.00000 -0.02919 -0.02925 1.98729 A18 2.08916 -0.00789 0.00000 -0.03561 -0.03568 2.05349 A19 2.12690 -0.00297 0.00000 -0.01786 -0.01786 2.10904 A20 2.12593 0.00488 0.00000 0.02936 0.02936 2.15530 A21 2.03035 -0.00191 0.00000 -0.01151 -0.01151 2.01884 A22 2.12593 0.00002 0.00000 0.00011 0.00011 2.12604 A23 2.12690 -0.00001 0.00000 -0.00008 -0.00008 2.12682 A24 2.03035 0.00000 0.00000 -0.00003 -0.00003 2.03032 D1 -3.09635 -0.00140 0.00000 -0.05441 -0.05427 3.13256 D2 -0.98602 0.00100 0.00000 -0.02200 -0.02192 -1.00793 D3 1.05872 -0.00231 0.00000 -0.06767 -0.06789 0.99082 D4 1.05872 0.00022 0.00000 -0.02539 -0.02524 1.03348 D5 -3.11413 0.00262 0.00000 0.00702 0.00711 -3.10702 D6 -1.06940 -0.00070 0.00000 -0.03865 -0.03886 -1.10826 D7 -0.98602 -0.00120 0.00000 -0.04583 -0.04571 -1.03172 D8 1.12432 0.00120 0.00000 -0.01342 -0.01335 1.11097 D9 -3.11413 -0.00212 0.00000 -0.05909 -0.05933 3.10972 D10 2.02266 0.00015 0.00000 -0.00600 -0.00608 2.01658 D11 -1.13687 0.00101 0.00000 0.03097 0.03092 -1.10595 D12 -2.14563 -0.00057 0.00000 -0.02478 -0.02473 -2.17036 D13 0.97802 0.00029 0.00000 0.01219 0.01227 0.99030 D14 -0.07910 -0.00086 0.00000 -0.02331 -0.02333 -0.10243 D15 3.04455 0.00000 0.00000 0.01366 0.01367 3.05822 D16 0.00855 -0.00059 0.00000 -0.01897 -0.01856 -0.01001 D17 3.13221 -0.00011 0.00000 0.00170 0.00216 3.13437 D18 -2.09321 -0.00324 0.00000 -0.05295 -0.05262 -2.14584 D19 1.03044 -0.00276 0.00000 -0.03228 -0.03191 0.99854 D20 2.12345 0.00275 0.00000 0.01247 0.01165 2.13510 D21 -1.03609 0.00323 0.00000 0.03313 0.03237 -1.00371 D22 -0.01788 0.00102 0.00000 0.03430 0.03428 0.01640 D23 3.12670 0.00099 0.00000 0.03347 0.03345 -3.12304 D24 -3.14084 0.00013 0.00000 -0.00414 -0.00412 3.13823 D25 0.00374 0.00009 0.00000 -0.00497 -0.00495 -0.00121 D26 3.12670 0.00042 0.00000 0.01484 0.01480 3.14150 D27 -0.01788 0.00035 0.00000 0.01295 0.01291 -0.00497 D28 0.00374 -0.00011 0.00000 -0.00675 -0.00671 -0.00297 D29 -3.14084 -0.00018 0.00000 -0.00863 -0.00859 3.13376 Item Value Threshold Converged? Maximum Force 0.022731 0.000450 NO RMS Force 0.004269 0.000300 NO Maximum Displacement 0.567061 0.001800 NO RMS Displacement 0.142700 0.001200 NO Predicted change in Energy=-3.214919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590312 0.641108 -0.346079 2 6 0 0.428922 -0.527659 -0.346843 3 6 0 0.112517 1.976620 -0.346225 4 6 0 -0.122500 -1.948209 -0.334610 5 6 0 -1.381389 -2.339423 -0.312773 6 6 0 0.048256 2.857317 -1.322167 7 1 0 -0.539551 2.682994 -2.204734 8 1 0 0.581361 3.788048 -1.281395 9 1 0 0.715391 2.186608 0.521314 10 1 0 -1.210386 0.565409 0.540694 11 1 0 -1.230699 0.566585 -1.216122 12 1 0 1.060647 -0.412641 -1.221998 13 1 0 1.079843 -0.413814 0.515481 14 1 0 0.637457 -2.710394 -0.342923 15 1 0 -1.633243 -3.382505 -0.306432 16 1 0 -2.209758 -1.662487 -0.295968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 C 1.509160 2.524189 0.000000 4 C 2.631262 1.523869 3.931876 0.000000 5 C 3.083906 2.561421 4.567396 1.318457 0.000000 6 C 2.504417 3.543195 1.316138 4.908921 5.483509 7 H 2.761607 3.833796 2.092417 5.011919 5.432575 8 H 3.485809 4.418365 2.091800 5.856318 6.506651 9 H 2.201318 2.864089 1.077115 4.304808 5.057385 10 H 1.084706 2.160984 2.127960 2.875400 3.032441 11 H 1.082878 2.169645 2.132874 2.886062 3.046905 12 H 2.145528 1.085451 2.715602 2.131963 3.240791 13 H 2.155125 1.086398 2.718903 2.126652 3.232899 14 H 3.569313 2.192677 4.716320 1.076351 2.052868 15 H 4.156770 3.521974 5.636443 2.083350 1.073076 16 H 2.816321 2.872813 4.317244 2.107078 1.069915 6 7 8 9 10 6 C 0.000000 7 H 1.074630 0.000000 8 H 1.073370 1.824868 0.000000 9 H 2.072039 3.041811 2.415022 0.000000 10 H 3.210494 3.531509 4.112878 2.517395 0.000000 11 H 2.625724 2.436026 3.696707 3.070900 1.756933 12 H 3.424558 3.620685 4.228360 3.148719 3.036652 13 H 3.891198 4.428569 4.597052 2.625843 2.490916 14 H 5.683792 5.825832 6.566097 4.973289 3.863443 15 H 6.541754 6.449030 7.567817 6.100513 4.059859 16 H 5.155613 5.031519 6.202398 4.903058 2.581137 11 12 13 14 15 11 H 0.000000 12 H 2.491824 0.000000 13 H 3.049301 1.737586 0.000000 14 H 3.871831 2.496304 2.491354 0.000000 15 H 4.072455 4.112834 4.104814 2.368363 0.000000 16 H 2.602692 3.621492 3.610970 3.034295 1.814095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438081 -0.367070 0.301309 2 6 0 0.528970 0.787370 -0.068742 3 6 0 -1.862363 0.123574 0.392162 4 6 0 2.012003 0.458030 -0.188423 5 6 0 2.612026 -0.701916 -0.007238 6 6 0 -2.839404 -0.260188 -0.401776 7 1 0 -2.684480 -0.982134 -1.182559 8 1 0 -3.834036 0.131913 -0.306451 9 1 0 -2.056659 0.852020 1.161441 10 1 0 -0.141889 -0.779310 1.259909 11 1 0 -0.369987 -1.151702 -0.441888 12 1 0 0.193913 1.207625 -1.011782 13 1 0 0.419664 1.575052 0.671440 14 1 0 2.625336 1.301656 -0.454219 15 1 0 3.674489 -0.795940 -0.124808 16 1 0 2.094746 -1.597982 0.265168 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7996419 1.4954165 1.4147259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0783013902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690148232 A.U. after 13 cycles Convg = 0.1172D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001928281 -0.006014807 0.000771352 2 6 -0.000201388 -0.000093193 -0.000627285 3 6 0.002051918 -0.000596436 -0.000319695 4 6 -0.002866943 0.003675583 0.000278743 5 6 0.003226334 0.002551649 0.000280839 6 6 0.000154967 -0.000285776 -0.000196628 7 1 0.000017347 0.000025207 0.000008046 8 1 -0.000306131 0.000129022 0.000203644 9 1 -0.000263594 -0.000111642 0.000070068 10 1 -0.001593436 -0.000692718 0.000277256 11 1 -0.001034592 -0.000645428 -0.000163235 12 1 0.000937550 -0.001119389 -0.000650415 13 1 0.000943276 -0.000465968 0.000710633 14 1 0.001860163 0.001009613 -0.000339088 15 1 0.000060475 -0.000410154 0.000019600 16 1 -0.001057664 0.003044436 -0.000323835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014807 RMS 0.001505735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012477670 RMS 0.002669614 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.00D-04 DEPred=-3.21D-03 R= 2.80D-01 Trust test= 2.80D-01 RLast= 2.27D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00648 0.00649 0.01709 0.01723 Eigenvalues --- 0.03194 0.03199 0.03199 0.03206 0.03543 Eigenvalues --- 0.04243 0.05400 0.05479 0.09097 0.09979 Eigenvalues --- 0.12645 0.13339 0.15893 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16152 0.21710 0.22000 Eigenvalues --- 0.22011 0.26254 0.28618 0.31463 0.35032 Eigenvalues --- 0.35161 0.35386 0.35555 0.36143 0.36356 Eigenvalues --- 0.36381 0.36657 0.36803 0.36805 0.40090 Eigenvalues --- 0.62915 0.634441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.94163483D-04 EMin= 2.31788953D-03 Quartic linear search produced a step of -0.43210. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.10357900 RMS(Int)= 0.00224733 Iteration 2 RMS(Cart)= 0.00448547 RMS(Int)= 0.00010823 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00010818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93051 -0.00427 0.00126 -0.00715 -0.00590 2.92461 R2 2.85190 0.00003 -0.00023 0.00020 -0.00004 2.85186 R3 2.04980 0.00119 -0.00088 0.00197 0.00109 2.05089 R4 2.04634 0.00079 0.00327 -0.00139 0.00188 2.04822 R5 2.87969 -0.00964 -0.01224 -0.00391 -0.01615 2.86355 R6 2.05120 0.00095 0.00117 0.00027 0.00144 2.05265 R7 2.05299 0.00108 -0.00226 0.00282 0.00056 2.05356 R8 2.48714 -0.00009 -0.00004 -0.00003 -0.00007 2.48707 R9 2.03545 -0.00011 -0.00008 -0.00007 -0.00015 2.03530 R10 2.49152 -0.00367 -0.00193 -0.00095 -0.00288 2.48864 R11 2.03401 0.00060 0.00055 0.00028 0.00083 2.03484 R12 2.02782 0.00038 0.00026 0.00024 0.00050 2.02832 R13 2.02185 0.00274 0.00381 0.00034 0.00415 2.02600 R14 2.03076 -0.00002 -0.00004 0.00001 -0.00003 2.03072 R15 2.02838 -0.00003 0.00002 -0.00005 -0.00003 2.02834 A1 1.93999 -0.00288 0.00166 -0.00547 -0.00379 1.93621 A2 1.90025 0.00081 0.00096 0.00222 0.00325 1.90350 A3 1.91391 0.00048 -0.00666 0.00191 -0.00474 1.90916 A4 1.90505 0.00125 0.00871 0.00105 0.00979 1.91483 A5 1.91371 0.00131 -0.00027 0.00214 0.00185 1.91556 A6 1.89018 -0.00094 -0.00465 -0.00178 -0.00641 1.88377 A7 2.05414 -0.01248 -0.04766 0.00503 -0.04253 2.01160 A8 1.87869 0.00459 0.00856 0.00275 0.01140 1.89008 A9 1.89065 0.00395 0.00511 0.00279 0.00768 1.89833 A10 1.89215 0.00298 0.00905 -0.00469 0.00476 1.89691 A11 1.88402 0.00345 0.01779 -0.00819 0.00991 1.89392 A12 1.85475 -0.00171 0.01066 0.00223 0.01322 1.86797 A13 2.17668 -0.00003 0.00029 -0.00018 0.00006 2.17675 A14 2.01873 -0.00018 -0.00095 0.00021 -0.00078 2.01796 A15 2.08761 0.00021 0.00067 0.00019 0.00082 2.08843 A16 2.24240 -0.00782 -0.02811 0.00426 -0.02386 2.21854 A17 1.98729 0.00184 0.01264 -0.00648 0.00615 1.99344 A18 2.05349 0.00598 0.01542 0.00224 0.01764 2.07113 A19 2.10904 0.00093 0.00772 -0.00245 0.00526 2.11430 A20 2.15530 -0.00218 -0.01269 0.00241 -0.01028 2.14502 A21 2.01884 0.00124 0.00497 0.00005 0.00502 2.02387 A22 2.12604 0.00006 -0.00005 0.00018 0.00013 2.12617 A23 2.12682 -0.00007 0.00003 -0.00019 -0.00016 2.12666 A24 2.03032 0.00001 0.00001 0.00002 0.00003 2.03035 D1 3.13256 -0.00002 0.02345 0.09707 0.12049 -3.03013 D2 -1.00793 -0.00117 0.00947 0.09669 0.10607 -0.90186 D3 0.99082 0.00115 0.02934 0.10209 0.13154 1.12236 D4 1.03348 -0.00031 0.01091 0.09773 0.10860 1.14208 D5 -3.10702 -0.00145 -0.00307 0.09735 0.09419 -3.01283 D6 -1.10826 0.00086 0.01679 0.10275 0.11965 -0.98861 D7 -1.03172 0.00007 0.01975 0.09746 0.11719 -0.91453 D8 1.11097 -0.00108 0.00577 0.09708 0.10278 1.21374 D9 3.10972 0.00124 0.02564 0.10248 0.12824 -3.04522 D10 2.01658 -0.00007 0.00263 0.00391 0.00656 2.02314 D11 -1.10595 -0.00029 -0.01336 -0.00994 -0.02329 -1.12923 D12 -2.17036 -0.00006 0.01069 0.00392 0.01458 -2.15578 D13 0.99030 -0.00028 -0.00530 -0.00993 -0.01526 0.97504 D14 -0.10243 0.00032 0.01008 0.00365 0.01374 -0.08869 D15 3.05822 0.00011 -0.00591 -0.01020 -0.01610 3.04212 D16 -0.01001 0.00020 0.00802 0.01530 0.02317 0.01316 D17 3.13437 0.00010 -0.00093 0.00817 0.00711 3.14147 D18 -2.14584 0.00063 0.02274 0.01185 0.03440 -2.11144 D19 0.99854 0.00053 0.01379 0.00472 0.01834 1.01688 D20 2.13510 -0.00066 -0.00504 0.01585 0.01111 2.14621 D21 -1.00371 -0.00077 -0.01399 0.00872 -0.00495 -1.00866 D22 0.01640 -0.00011 -0.01481 -0.00688 -0.02169 -0.00529 D23 -3.12304 -0.00044 -0.01445 -0.01104 -0.02549 3.13466 D24 3.13823 0.00011 0.00178 0.00748 0.00926 -3.13569 D25 -0.00121 -0.00022 0.00214 0.00332 0.00546 0.00425 D26 3.14150 -0.00003 -0.00639 -0.00335 -0.00976 3.13174 D27 -0.00497 0.00024 -0.00558 0.00001 -0.00558 -0.01055 D28 -0.00297 0.00007 0.00290 0.00400 0.00691 0.00395 D29 3.13376 0.00034 0.00371 0.00736 0.01109 -3.13834 Item Value Threshold Converged? Maximum Force 0.012478 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.270898 0.001800 NO RMS Displacement 0.104725 0.001200 NO Predicted change in Energy=-2.949086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559118 0.615633 -0.266968 2 6 0 0.475374 -0.535380 -0.280378 3 6 0 0.125593 1.957212 -0.361000 4 6 0 -0.111200 -1.931180 -0.342660 5 6 0 -1.386322 -2.255453 -0.399428 6 6 0 -0.011083 2.799963 -1.362606 7 1 0 -0.635898 2.578324 -2.208344 8 1 0 0.494072 3.746872 -1.379032 9 1 0 0.756763 2.217350 0.472042 10 1 0 -1.136321 0.562760 0.650573 11 1 0 -1.243113 0.494339 -1.098963 12 1 0 1.130717 -0.394859 -1.135154 13 1 0 1.093495 -0.460271 0.610235 14 1 0 0.622983 -2.718822 -0.351299 15 1 0 -1.696333 -3.281813 -0.449785 16 1 0 -2.173054 -1.527117 -0.398012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547638 0.000000 3 C 1.509141 2.518306 0.000000 4 C 2.587009 1.515323 3.895639 0.000000 5 C 2.990810 2.537466 4.475926 1.316933 0.000000 6 C 2.504409 3.540109 1.316101 4.840871 5.326934 7 H 2.761701 3.827157 2.092445 4.908331 5.215430 8 H 3.485764 4.420981 2.091661 5.803507 6.365800 9 H 2.200723 2.867550 1.077036 4.315948 5.035697 10 H 1.085283 2.161051 2.135463 2.873521 3.017835 11 H 1.083871 2.164163 2.134934 2.781432 2.840988 12 H 2.151832 1.086214 2.672420 2.128541 3.215368 13 H 2.158283 1.086696 2.779273 2.126704 3.223599 14 H 3.538794 2.189574 4.702424 1.076791 2.062603 15 H 4.064082 3.505410 5.547493 2.085265 1.073339 16 H 2.685766 2.830468 4.174410 2.101803 1.072111 6 7 8 9 10 6 C 0.000000 7 H 1.074612 0.000000 8 H 1.073353 1.824855 0.000000 9 H 2.072428 3.042084 2.415558 0.000000 10 H 3.213118 3.533599 4.112912 2.520577 0.000000 11 H 2.627415 2.437710 3.698002 3.071861 1.754127 12 H 3.400342 3.621116 4.197467 3.089750 3.040611 13 H 3.967534 4.490907 4.692179 2.702248 2.453629 14 H 5.646395 5.752665 6.548133 5.006155 3.855863 15 H 6.376622 6.209529 7.420497 6.091654 4.037962 16 H 4.932361 4.742868 5.990904 4.833411 2.557720 11 12 13 14 15 11 H 0.000000 12 H 2.535163 0.000000 13 H 3.048340 1.747010 0.000000 14 H 3.790214 2.504601 2.499396 0.000000 15 H 3.858259 4.098347 4.107052 2.388699 0.000000 16 H 2.332897 3.569355 3.581210 3.039764 1.819038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411657 -0.285988 0.394364 2 6 0 0.542199 0.835559 -0.082580 3 6 0 -1.848335 0.174185 0.353080 4 6 0 1.995649 0.431194 -0.224623 5 6 0 2.515090 -0.758102 -0.000862 6 6 0 -2.778964 -0.342474 -0.420946 7 1 0 -2.568352 -1.148830 -1.099343 8 1 0 -3.790162 0.017257 -0.408318 9 1 0 -2.099276 0.978274 1.024256 10 1 0 -0.146961 -0.569130 1.408074 11 1 0 -0.287681 -1.157068 -0.238586 12 1 0 0.187018 1.200032 -1.042199 13 1 0 0.481764 1.666216 0.615463 14 1 0 2.644125 1.223821 -0.557338 15 1 0 3.563312 -0.941328 -0.141275 16 1 0 1.932323 -1.595486 0.328672 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9785768 1.5547099 1.4609186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2571022215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690581537 A.U. after 11 cycles Convg = 0.7189D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008949 -0.002491671 -0.001984069 2 6 -0.002712725 0.000652889 -0.000031379 3 6 -0.001790896 0.001331450 0.002136031 4 6 -0.000128437 0.000388337 -0.000472219 5 6 0.000824267 0.000501802 0.000504572 6 6 0.000461115 -0.000306088 -0.000285341 7 1 -0.000189033 0.000110941 0.000128080 8 1 0.000330319 -0.000173524 -0.000179569 9 1 0.000497418 -0.000258013 -0.000317767 10 1 -0.000473755 -0.000223654 0.000171666 11 1 0.000299516 0.000690345 -0.000122462 12 1 0.000515403 -0.000642795 0.000243296 13 1 0.001315187 0.000002568 -0.000332268 14 1 0.000258811 0.000092182 0.000342656 15 1 0.000014844 -0.000066771 0.000077086 16 1 -0.000230983 0.000392002 0.000121687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712725 RMS 0.000853854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001513870 RMS 0.000482068 Search for a local minimum. Step number 3 out of a maximum of 78 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= -4.33D-04 DEPred=-2.95D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0731D+00 Trust test= 1.47D+00 RLast= 3.58D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00648 0.00655 0.01716 0.01795 Eigenvalues --- 0.03192 0.03199 0.03199 0.03246 0.03794 Eigenvalues --- 0.04266 0.05389 0.05429 0.09068 0.09579 Eigenvalues --- 0.12634 0.13089 0.15927 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16134 0.21730 0.22000 Eigenvalues --- 0.22006 0.24890 0.27849 0.31459 0.33881 Eigenvalues --- 0.35154 0.35261 0.35549 0.35610 0.36356 Eigenvalues --- 0.36366 0.36657 0.36799 0.36805 0.37044 Eigenvalues --- 0.62915 0.631141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.02299201D-04 EMin= 2.93833103D-03 Quartic linear search produced a step of -0.25751. Iteration 1 RMS(Cart)= 0.09628013 RMS(Int)= 0.00225158 Iteration 2 RMS(Cart)= 0.00441180 RMS(Int)= 0.00002138 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00002124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92461 -0.00108 0.00152 -0.00703 -0.00551 2.91911 R2 2.85186 0.00022 0.00001 0.00047 0.00047 2.85234 R3 2.05089 0.00041 -0.00028 0.00174 0.00146 2.05235 R4 2.04822 -0.00017 -0.00048 0.00009 -0.00039 2.04783 R5 2.86355 -0.00151 0.00416 -0.01088 -0.00672 2.85683 R6 2.05265 0.00004 -0.00037 0.00076 0.00039 2.05304 R7 2.05356 0.00048 -0.00014 0.00188 0.00174 2.05529 R8 2.48707 -0.00004 0.00002 -0.00008 -0.00006 2.48701 R9 2.03530 -0.00002 0.00004 -0.00011 -0.00007 2.03523 R10 2.48864 -0.00082 0.00074 -0.00234 -0.00160 2.48705 R11 2.03484 0.00011 -0.00021 0.00062 0.00040 2.03524 R12 2.02832 0.00006 -0.00013 0.00038 0.00025 2.02857 R13 2.02600 0.00044 -0.00107 0.00259 0.00153 2.02752 R14 2.03072 -0.00001 0.00001 -0.00004 -0.00003 2.03070 R15 2.02834 0.00001 0.00001 -0.00002 -0.00001 2.02833 A1 1.93621 0.00008 0.00098 -0.00347 -0.00250 1.93371 A2 1.90350 -0.00011 -0.00084 -0.00072 -0.00157 1.90192 A3 1.90916 0.00038 0.00122 0.00395 0.00517 1.91433 A4 1.91483 -0.00032 -0.00252 -0.00155 -0.00407 1.91076 A5 1.91556 -0.00003 -0.00048 0.00369 0.00322 1.91878 A6 1.88377 0.00000 0.00165 -0.00187 -0.00021 1.88356 A7 2.01160 -0.00111 0.01095 -0.01635 -0.00536 2.00624 A8 1.89008 0.00072 -0.00293 0.01078 0.00789 1.89797 A9 1.89833 0.00087 -0.00198 0.00767 0.00571 1.90403 A10 1.89691 0.00036 -0.00123 0.00347 0.00227 1.89918 A11 1.89392 -0.00013 -0.00255 -0.00145 -0.00397 1.88995 A12 1.86797 -0.00071 -0.00340 -0.00344 -0.00682 1.86115 A13 2.17675 -0.00001 -0.00002 -0.00006 -0.00015 2.17659 A14 2.01796 0.00004 0.00020 -0.00008 0.00004 2.01800 A15 2.08843 -0.00002 -0.00021 0.00033 0.00004 2.08847 A16 2.21854 -0.00106 0.00615 -0.01098 -0.00486 2.21368 A17 1.99344 0.00026 -0.00158 0.00084 -0.00077 1.99267 A18 2.07113 0.00080 -0.00454 0.01027 0.00570 2.07683 A19 2.11430 0.00004 -0.00136 0.00124 -0.00011 2.11419 A20 2.14502 -0.00016 0.00265 -0.00356 -0.00091 2.14411 A21 2.02387 0.00012 -0.00129 0.00231 0.00102 2.02488 A22 2.12617 0.00001 -0.00003 0.00015 0.00012 2.12629 A23 2.12666 -0.00002 0.00004 -0.00020 -0.00016 2.12650 A24 2.03035 0.00001 -0.00001 0.00005 0.00004 2.03040 D1 -3.03013 -0.00093 -0.03103 -0.10749 -0.13852 3.11453 D2 -0.90186 -0.00066 -0.02731 -0.10594 -0.13325 -1.03511 D3 1.12236 -0.00065 -0.03387 -0.10011 -0.13397 0.98839 D4 1.14208 -0.00051 -0.02797 -0.10290 -0.13088 1.01120 D5 -3.01283 -0.00025 -0.02425 -0.10135 -0.12560 -3.13844 D6 -0.98861 -0.00023 -0.03081 -0.09552 -0.12633 -1.11494 D7 -0.91453 -0.00066 -0.03018 -0.10250 -0.13269 -1.04722 D8 1.21374 -0.00040 -0.02647 -0.10095 -0.12741 1.08633 D9 -3.04522 -0.00038 -0.03302 -0.09512 -0.12814 3.10982 D10 2.02314 -0.00005 -0.00169 -0.00754 -0.00923 2.01391 D11 -1.12923 0.00062 0.00600 0.01237 0.01836 -1.11087 D12 -2.15578 -0.00035 -0.00376 -0.01169 -0.01543 -2.17121 D13 0.97504 0.00032 0.00393 0.00823 0.01216 0.98720 D14 -0.08869 -0.00056 -0.00354 -0.01268 -0.01622 -0.10491 D15 3.04212 0.00011 0.00415 0.00723 0.01137 3.05350 D16 0.01316 -0.00029 -0.00597 -0.01537 -0.02134 -0.00818 D17 3.14147 0.00011 -0.00183 -0.00301 -0.00488 3.13659 D18 -2.11144 -0.00074 -0.00886 -0.02080 -0.02964 -2.14107 D19 1.01688 -0.00034 -0.00472 -0.00845 -0.01318 1.00370 D20 2.14621 -0.00002 -0.00286 -0.01780 -0.02064 2.12558 D21 -1.00866 0.00038 0.00127 -0.00545 -0.00418 -1.01284 D22 -0.00529 0.00057 0.00558 0.01485 0.02044 0.01515 D23 3.13466 0.00070 0.00656 0.01432 0.02088 -3.12764 D24 -3.13569 -0.00013 -0.00238 -0.00581 -0.00819 3.13930 D25 0.00425 0.00001 -0.00141 -0.00634 -0.00775 -0.00350 D26 3.13174 0.00027 0.00251 0.00796 0.01050 -3.14095 D27 -0.01055 0.00011 0.00144 0.00735 0.00881 -0.00174 D28 0.00395 -0.00014 -0.00178 -0.00481 -0.00662 -0.00267 D29 -3.13834 -0.00030 -0.00286 -0.00542 -0.00831 3.13654 Item Value Threshold Converged? Maximum Force 0.001514 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.294854 0.001800 NO RMS Displacement 0.096217 0.001200 NO Predicted change in Energy=-4.529941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580511 0.599145 -0.358234 2 6 0 0.468181 -0.535049 -0.353414 3 6 0 0.091675 1.950503 -0.341969 4 6 0 -0.105265 -1.933666 -0.331752 5 6 0 -1.379040 -2.263878 -0.308436 6 6 0 0.021313 2.834239 -1.314644 7 1 0 -0.548613 2.650667 -2.206970 8 1 0 0.529086 3.778290 -1.259789 9 1 0 0.675035 2.169968 0.536353 10 1 0 -1.213175 0.498789 0.518795 11 1 0 -1.210295 0.510224 -1.235614 12 1 0 1.100862 -0.429300 -1.230249 13 1 0 1.114905 -0.417929 0.513150 14 1 0 0.636503 -2.714508 -0.333516 15 1 0 -1.685566 -3.292550 -0.293755 16 1 0 -2.168539 -1.537388 -0.300735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544724 0.000000 3 C 1.509393 2.513932 0.000000 4 C 2.577149 1.511767 3.889173 0.000000 5 C 2.972715 2.530435 4.463758 1.316088 0.000000 6 C 2.504507 3.532103 1.316068 4.869807 5.381843 7 H 2.761808 3.823392 2.092469 4.972838 5.333554 8 H 3.485823 4.407960 2.091537 5.821520 6.407325 9 H 2.200946 2.855099 1.076997 4.266414 4.959021 10 H 1.086055 2.157899 2.133312 2.804949 2.888625 11 H 1.083666 2.165214 2.137319 2.830310 2.929808 12 H 2.155255 1.086420 2.733306 2.127242 3.219524 13 H 2.160599 1.087614 2.718032 2.121352 3.209719 14 H 3.530160 2.186040 4.696727 1.077003 2.065456 15 H 4.046060 3.499429 5.536291 2.084553 1.073471 16 H 2.662689 2.821303 4.156399 2.101213 1.072919 6 7 8 9 10 6 C 0.000000 7 H 1.074598 0.000000 8 H 1.073348 1.824862 0.000000 9 H 2.072389 3.042073 2.415393 0.000000 10 H 3.215553 3.535819 4.117518 2.521603 0.000000 11 H 2.631378 2.441896 3.702201 3.073937 1.754449 12 H 3.438493 3.627802 4.246364 3.171499 3.045533 13 H 3.887592 4.425226 4.592902 2.625116 2.502071 14 H 5.668303 5.805122 6.559416 4.961478 3.804343 15 H 6.441521 6.346250 7.472261 6.008379 3.906104 16 H 4.993454 4.878288 6.037665 4.746695 2.393819 11 12 13 14 15 11 H 0.000000 12 H 2.494831 0.000000 13 H 3.053883 1.743493 0.000000 14 H 3.824047 2.498387 2.493991 0.000000 15 H 3.946400 4.103585 4.093554 2.393265 0.000000 16 H 2.446414 3.575030 3.563229 3.042194 1.820414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402966 -0.356032 0.278954 2 6 0 0.533653 0.819857 -0.076298 3 6 0 -1.831961 0.114774 0.399712 4 6 0 1.997672 0.458761 -0.184453 5 6 0 2.532949 -0.729386 -0.000406 6 6 0 -2.814193 -0.261033 -0.391505 7 1 0 -2.660481 -0.960408 -1.192759 8 1 0 -3.812940 0.113302 -0.271290 9 1 0 -2.024833 0.819597 1.190881 10 1 0 -0.083505 -0.789362 1.222184 11 1 0 -0.329910 -1.123721 -0.482391 12 1 0 0.208945 1.252501 -1.018471 13 1 0 0.428807 1.598070 0.676229 14 1 0 2.638558 1.286569 -0.437304 15 1 0 3.590607 -0.883211 -0.100593 16 1 0 1.953822 -1.594983 0.257487 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5437184 1.5441647 1.4528305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4282329245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690956738 A.U. after 11 cycles Convg = 0.6772D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892724 -0.000087836 0.000515872 2 6 -0.001163390 0.000364526 0.000152203 3 6 -0.000068151 0.000324607 -0.000346241 4 6 0.000600205 -0.000563611 0.000190496 5 6 -0.000419238 -0.000358979 0.000124084 6 6 0.000163832 0.000059335 -0.000009110 7 1 -0.000038198 0.000024560 0.000027176 8 1 -0.000023363 0.000045483 -0.000018241 9 1 -0.000175757 -0.000098601 0.000071661 10 1 0.000098313 -0.000001157 -0.000061553 11 1 0.000071362 -0.000028516 -0.000112710 12 1 0.000060873 0.000256128 0.000108594 13 1 0.000299022 0.000428031 -0.000191037 14 1 -0.000360636 -0.000226452 -0.000247701 15 1 -0.000117882 0.000062868 0.000035693 16 1 0.000180285 -0.000200386 -0.000239186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163390 RMS 0.000314256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001232790 RMS 0.000266979 Search for a local minimum. Step number 4 out of a maximum of 78 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= -3.75D-04 DEPred=-4.53D-04 R= 8.28D-01 SS= 1.41D+00 RLast= 3.99D-01 DXNew= 8.4853D-01 1.1958D+00 Trust test= 8.28D-01 RLast= 3.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00345 0.00647 0.00664 0.01717 0.01827 Eigenvalues --- 0.03174 0.03199 0.03200 0.03277 0.03830 Eigenvalues --- 0.04286 0.05415 0.05437 0.09037 0.09651 Eigenvalues --- 0.12627 0.13069 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16239 0.21898 0.21971 Eigenvalues --- 0.22085 0.25029 0.26884 0.31415 0.34769 Eigenvalues --- 0.35116 0.35255 0.35492 0.35702 0.36356 Eigenvalues --- 0.36374 0.36657 0.36801 0.36805 0.37455 Eigenvalues --- 0.62914 0.632991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00822832D-05. DIIS coeffs: 0.95308 0.04692 Iteration 1 RMS(Cart)= 0.00444312 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91911 -0.00045 0.00026 -0.00203 -0.00177 2.91734 R2 2.85234 0.00025 -0.00002 0.00071 0.00069 2.85303 R3 2.05235 -0.00011 -0.00007 -0.00014 -0.00021 2.05214 R4 2.04783 0.00005 0.00002 0.00017 0.00019 2.04802 R5 2.85683 0.00123 0.00032 0.00257 0.00288 2.85971 R6 2.05304 -0.00003 -0.00002 0.00002 0.00000 2.05303 R7 2.05529 0.00007 -0.00008 0.00031 0.00023 2.05552 R8 2.48701 0.00008 0.00000 0.00011 0.00011 2.48712 R9 2.03523 -0.00006 0.00000 -0.00015 -0.00015 2.03508 R10 2.48705 0.00047 0.00007 0.00048 0.00056 2.48760 R11 2.03524 -0.00008 -0.00002 -0.00015 -0.00017 2.03507 R12 2.02857 -0.00003 -0.00001 -0.00003 -0.00004 2.02853 R13 2.02752 -0.00027 -0.00007 -0.00044 -0.00051 2.02701 R14 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R15 2.02833 0.00003 0.00000 0.00006 0.00006 2.02840 A1 1.93371 0.00048 0.00012 0.00145 0.00157 1.93528 A2 1.90192 -0.00009 0.00007 0.00025 0.00033 1.90225 A3 1.91433 -0.00024 -0.00024 -0.00158 -0.00182 1.91251 A4 1.91076 -0.00013 0.00019 0.00026 0.00045 1.91120 A5 1.91878 -0.00015 -0.00015 -0.00067 -0.00083 1.91795 A6 1.88356 0.00012 0.00001 0.00028 0.00029 1.88384 A7 2.00624 0.00089 0.00025 0.00325 0.00350 2.00974 A8 1.89797 -0.00040 -0.00037 -0.00229 -0.00266 1.89531 A9 1.90403 -0.00042 -0.00027 -0.00103 -0.00131 1.90273 A10 1.89918 -0.00016 -0.00011 -0.00005 -0.00016 1.89903 A11 1.88995 0.00006 0.00019 0.00326 0.00344 1.89339 A12 1.86115 -0.00003 0.00032 -0.00365 -0.00333 1.85781 A13 2.17659 0.00029 0.00001 0.00118 0.00119 2.17779 A14 2.01800 -0.00031 0.00000 -0.00150 -0.00150 2.01650 A15 2.08847 0.00001 0.00000 0.00034 0.00034 2.08882 A16 2.21368 0.00022 0.00023 0.00010 0.00033 2.21400 A17 1.99267 0.00031 0.00004 0.00185 0.00188 1.99455 A18 2.07683 -0.00053 -0.00027 -0.00193 -0.00221 2.07462 A19 2.11419 0.00016 0.00001 0.00097 0.00097 2.11515 A20 2.14411 -0.00006 0.00004 -0.00057 -0.00053 2.14358 A21 2.02488 -0.00010 -0.00005 -0.00039 -0.00044 2.02444 A22 2.12629 -0.00002 -0.00001 -0.00010 -0.00011 2.12618 A23 2.12650 0.00005 0.00001 0.00025 0.00025 2.12675 A24 2.03040 -0.00003 0.00000 -0.00014 -0.00015 2.03025 D1 3.11453 0.00013 0.00650 -0.00764 -0.00114 3.11339 D2 -1.03511 0.00023 0.00625 -0.00720 -0.00095 -1.03606 D3 0.98839 -0.00025 0.00629 -0.01336 -0.00707 0.98131 D4 1.01120 0.00005 0.00614 -0.00902 -0.00288 1.00832 D5 -3.13844 0.00015 0.00589 -0.00858 -0.00269 -3.14113 D6 -1.11494 -0.00033 0.00593 -0.01475 -0.00882 -1.12376 D7 -1.04722 0.00010 0.00623 -0.00859 -0.00236 -1.04958 D8 1.08633 0.00020 0.00598 -0.00815 -0.00218 1.08415 D9 3.10982 -0.00028 0.00601 -0.01431 -0.00830 3.10152 D10 2.01391 -0.00007 0.00043 -0.00538 -0.00494 2.00896 D11 -1.11087 -0.00012 -0.00086 -0.00692 -0.00778 -1.11865 D12 -2.17121 0.00003 0.00072 -0.00398 -0.00326 -2.17447 D13 0.98720 -0.00002 -0.00057 -0.00553 -0.00610 0.98110 D14 -0.10491 0.00001 0.00076 -0.00389 -0.00313 -0.10805 D15 3.05350 -0.00004 -0.00053 -0.00544 -0.00597 3.04752 D16 -0.00818 0.00005 0.00100 0.00445 0.00545 -0.00272 D17 3.13659 -0.00008 0.00023 -0.00134 -0.00112 3.13547 D18 -2.14107 0.00007 0.00139 0.00522 0.00661 -2.13446 D19 1.00370 -0.00005 0.00062 -0.00058 0.00004 1.00374 D20 2.12558 0.00015 0.00097 0.00782 0.00879 2.13437 D21 -1.01284 0.00003 0.00020 0.00202 0.00222 -1.01062 D22 0.01515 0.00002 -0.00096 0.00081 -0.00015 0.01500 D23 -3.12764 -0.00005 -0.00098 -0.00165 -0.00263 -3.13027 D24 3.13930 0.00007 0.00038 0.00240 0.00278 -3.14111 D25 -0.00350 0.00000 0.00036 -0.00006 0.00031 -0.00319 D26 -3.14095 -0.00003 -0.00049 -0.00209 -0.00257 3.13966 D27 -0.00174 0.00014 -0.00041 0.00307 0.00266 0.00092 D28 -0.00267 0.00009 0.00031 0.00397 0.00427 0.00160 D29 3.13654 0.00027 0.00039 0.00912 0.00951 -3.13714 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.012637 0.001800 NO RMS Displacement 0.004442 0.001200 NO Predicted change in Energy=-1.350994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580503 0.600821 -0.356011 2 6 0 0.465575 -0.534519 -0.353752 3 6 0 0.092129 1.952383 -0.341408 4 6 0 -0.105931 -1.935530 -0.329126 5 6 0 -1.379316 -2.268495 -0.307063 6 6 0 0.024813 2.834994 -1.315401 7 1 0 -0.542963 2.650562 -2.208910 8 1 0 0.531132 3.779814 -1.259695 9 1 0 0.671138 2.173302 0.539330 10 1 0 -1.212437 0.500834 0.521449 11 1 0 -1.210845 0.512117 -1.233137 12 1 0 1.094175 -0.428108 -1.233436 13 1 0 1.118464 -0.413226 0.507756 14 1 0 0.635641 -2.716419 -0.333841 15 1 0 -1.684677 -3.297491 -0.292380 16 1 0 -2.169839 -1.543483 -0.305157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543787 0.000000 3 C 1.509757 2.514816 0.000000 4 C 2.580507 1.513294 3.892974 0.000000 5 C 2.978837 2.532287 4.470139 1.316383 0.000000 6 C 2.505666 3.531665 1.316128 4.873164 5.388313 7 H 2.763347 3.821453 2.092453 4.975623 5.339815 8 H 3.486886 4.408911 2.091764 5.825544 6.413997 9 H 2.200213 2.858696 1.076920 4.270896 4.964907 10 H 1.085944 2.157234 2.133872 2.807793 2.895421 11 H 1.083767 2.163134 2.137122 2.833558 2.935608 12 H 2.152467 1.086418 2.732499 2.128462 3.219215 13 H 2.158905 1.087737 2.714876 2.125305 3.216342 14 H 3.533211 2.188609 4.700339 1.076912 2.064317 15 H 4.052170 3.501623 5.542618 2.085360 1.073449 16 H 2.669572 2.822371 4.163999 2.100950 1.072647 6 7 8 9 10 6 C 0.000000 7 H 1.074589 0.000000 8 H 1.073382 1.824801 0.000000 9 H 2.072583 3.042144 2.415983 0.000000 10 H 3.217625 3.538981 4.118764 2.518993 0.000000 11 H 2.632370 2.443593 3.703112 3.072952 1.754623 12 H 3.434834 3.620771 4.245505 3.176317 3.043520 13 H 3.882126 4.418983 4.588074 2.625114 2.503756 14 H 5.670516 5.805987 6.562711 4.967199 3.807576 15 H 6.447968 6.352632 7.478887 6.014248 3.913131 16 H 5.000814 4.884774 6.045153 4.753819 2.403981 11 12 13 14 15 11 H 0.000000 12 H 2.489406 0.000000 13 H 3.051663 1.741425 0.000000 14 H 3.826446 2.501178 2.499220 0.000000 15 H 3.952550 4.103774 4.100829 2.392329 0.000000 16 H 2.450777 3.572051 3.570888 3.040941 1.819915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404313 -0.356409 0.280671 2 6 0 0.532772 0.817361 -0.076281 3 6 0 -1.834072 0.113563 0.400181 4 6 0 1.999410 0.459981 -0.182621 5 6 0 2.537876 -0.727425 -0.001006 6 6 0 -2.815745 -0.259539 -0.393108 7 1 0 -2.661375 -0.956404 -1.196408 8 1 0 -3.815101 0.112778 -0.271385 9 1 0 -2.027658 0.813874 1.195068 10 1 0 -0.084913 -0.789320 1.223988 11 1 0 -0.330968 -1.124167 -0.480723 12 1 0 0.207348 1.245720 -1.020163 13 1 0 0.421771 1.599553 0.671400 14 1 0 2.639457 1.287563 -0.437939 15 1 0 3.595739 -0.879385 -0.101638 16 1 0 1.960133 -1.595406 0.250779 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5626581 1.5407960 1.4504710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3405734815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690968746 A.U. after 9 cycles Convg = 0.5324D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079313 -0.000175271 -0.000019319 2 6 -0.000185500 0.000077381 0.000066482 3 6 -0.000107483 0.000124221 -0.000018734 4 6 0.000272613 -0.000007788 -0.000106924 5 6 -0.000074887 0.000042961 -0.000185720 6 6 -0.000038688 -0.000062766 0.000078886 7 1 0.000016612 -0.000015510 -0.000020103 8 1 0.000038497 -0.000033685 -0.000011279 9 1 0.000006885 -0.000015745 0.000028835 10 1 0.000018874 0.000093078 -0.000009248 11 1 -0.000092498 0.000046915 -0.000014903 12 1 0.000066751 -0.000030595 -0.000061689 13 1 0.000043984 -0.000102260 -0.000017091 14 1 -0.000038445 0.000021582 0.000140970 15 1 0.000002127 0.000031571 0.000029031 16 1 -0.000008155 0.000005911 0.000120807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272613 RMS 0.000083425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000179434 RMS 0.000053209 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-05 DEPred=-1.35D-05 R= 8.89D-01 SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.4270D+00 8.3484D-02 Trust test= 8.89D-01 RLast= 2.78D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00348 0.00615 0.00654 0.01720 0.01876 Eigenvalues --- 0.03162 0.03197 0.03205 0.03530 0.03849 Eigenvalues --- 0.04327 0.05289 0.05435 0.09142 0.09901 Eigenvalues --- 0.12608 0.13130 0.15890 0.16000 0.16000 Eigenvalues --- 0.16005 0.16058 0.16145 0.21530 0.22109 Eigenvalues --- 0.22423 0.25593 0.27000 0.31425 0.34765 Eigenvalues --- 0.35104 0.35331 0.35535 0.36149 0.36356 Eigenvalues --- 0.36380 0.36657 0.36804 0.36811 0.38686 Eigenvalues --- 0.62905 0.632411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.52908315D-07. DIIS coeffs: 0.89805 0.10001 0.00193 Iteration 1 RMS(Cart)= 0.00198598 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91734 0.00002 0.00019 -0.00040 -0.00021 2.91713 R2 2.85303 -0.00004 -0.00007 0.00004 -0.00003 2.85300 R3 2.05214 -0.00003 0.00002 -0.00008 -0.00006 2.05208 R4 2.04802 0.00006 -0.00002 0.00018 0.00016 2.04818 R5 2.85971 -0.00015 -0.00028 0.00009 -0.00019 2.85952 R6 2.05303 0.00009 0.00000 0.00022 0.00022 2.05325 R7 2.05552 0.00000 -0.00003 0.00010 0.00007 2.05559 R8 2.48712 -0.00011 -0.00001 -0.00014 -0.00015 2.48697 R9 2.03508 0.00002 0.00002 0.00003 0.00004 2.03513 R10 2.48760 0.00006 -0.00005 0.00017 0.00012 2.48772 R11 2.03507 -0.00004 0.00002 -0.00014 -0.00012 2.03495 R12 2.02853 -0.00003 0.00000 -0.00008 -0.00008 2.02845 R13 2.02701 0.00001 0.00005 -0.00007 -0.00002 2.02699 R14 2.03068 0.00001 0.00000 0.00002 0.00002 2.03070 R15 2.02840 -0.00001 -0.00001 -0.00002 -0.00002 2.02837 A1 1.93528 0.00001 -0.00016 0.00035 0.00019 1.93547 A2 1.90225 0.00006 -0.00003 0.00054 0.00051 1.90276 A3 1.91251 0.00004 0.00018 0.00025 0.00042 1.91293 A4 1.91120 -0.00007 -0.00004 -0.00074 -0.00078 1.91042 A5 1.91795 -0.00002 0.00008 -0.00026 -0.00018 1.91777 A6 1.88384 -0.00002 -0.00003 -0.00015 -0.00018 1.88367 A7 2.00974 -0.00005 -0.00035 0.00052 0.00017 2.00991 A8 1.89531 0.00005 0.00026 0.00000 0.00026 1.89556 A9 1.90273 0.00009 0.00012 0.00049 0.00061 1.90334 A10 1.89903 -0.00001 0.00001 -0.00025 -0.00024 1.89878 A11 1.89339 -0.00005 -0.00034 0.00002 -0.00032 1.89307 A12 1.85781 -0.00003 0.00035 -0.00089 -0.00054 1.85728 A13 2.17779 -0.00003 -0.00012 0.00011 -0.00001 2.17778 A14 2.01650 -0.00001 0.00015 -0.00038 -0.00023 2.01627 A15 2.08882 0.00004 -0.00004 0.00026 0.00022 2.08904 A16 2.21400 -0.00018 -0.00002 -0.00069 -0.00071 2.21329 A17 1.99455 0.00011 -0.00019 0.00080 0.00061 1.99516 A18 2.07462 0.00007 0.00021 -0.00011 0.00011 2.07473 A19 2.11515 0.00001 -0.00010 0.00023 0.00013 2.11528 A20 2.14358 0.00000 0.00006 -0.00010 -0.00005 2.14354 A21 2.02444 -0.00001 0.00004 -0.00012 -0.00008 2.02437 A22 2.12618 0.00000 0.00001 0.00001 0.00002 2.12619 A23 2.12675 -0.00001 -0.00003 -0.00003 -0.00005 2.12670 A24 2.03025 0.00001 0.00001 0.00003 0.00004 2.03029 D1 3.11339 -0.00002 0.00038 0.00053 0.00092 3.11431 D2 -1.03606 -0.00003 0.00035 0.00056 0.00091 -1.03515 D3 0.98131 0.00001 0.00098 -0.00024 0.00074 0.98206 D4 1.00832 0.00002 0.00055 0.00088 0.00143 1.00975 D5 -3.14113 0.00001 0.00052 0.00091 0.00143 -3.13970 D6 -1.12376 0.00006 0.00114 0.00011 0.00126 -1.12250 D7 -1.04958 -0.00001 0.00050 0.00060 0.00110 -1.04849 D8 1.08415 -0.00002 0.00047 0.00063 0.00109 1.08525 D9 3.10152 0.00002 0.00109 -0.00017 0.00093 3.10245 D10 2.00896 -0.00004 0.00052 -0.00470 -0.00418 2.00478 D11 -1.11865 0.00000 0.00076 -0.00335 -0.00259 -1.12125 D12 -2.17447 0.00000 0.00036 -0.00429 -0.00392 -2.17839 D13 0.98110 0.00003 0.00060 -0.00294 -0.00234 0.97876 D14 -0.10805 -0.00008 0.00035 -0.00507 -0.00472 -0.11276 D15 3.04752 -0.00004 0.00059 -0.00372 -0.00313 3.04439 D16 -0.00272 -0.00001 -0.00051 0.00223 0.00171 -0.00101 D17 3.13547 0.00004 0.00012 0.00359 0.00371 3.13918 D18 -2.13446 -0.00004 -0.00062 0.00206 0.00145 -2.13301 D19 1.00374 0.00001 0.00002 0.00342 0.00345 1.00718 D20 2.13437 0.00003 -0.00086 0.00324 0.00238 2.13675 D21 -1.01062 0.00008 -0.00022 0.00460 0.00438 -1.00624 D22 0.01500 -0.00001 -0.00002 0.00035 0.00033 0.01533 D23 -3.13027 0.00006 0.00023 0.00177 0.00200 -3.12827 D24 -3.14111 -0.00004 -0.00027 -0.00105 -0.00132 3.14076 D25 -0.00319 0.00003 -0.00002 0.00036 0.00035 -0.00284 D26 3.13966 0.00005 0.00024 0.00163 0.00187 3.14153 D27 0.00092 -0.00008 -0.00029 -0.00095 -0.00124 -0.00032 D28 0.00160 0.00000 -0.00042 0.00021 -0.00021 0.00139 D29 -3.13714 -0.00013 -0.00095 -0.00237 -0.00332 -3.14046 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005439 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-1.231730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581081 0.600857 -0.354309 2 6 0 0.465308 -0.534047 -0.354136 3 6 0 0.090847 1.952758 -0.340402 4 6 0 -0.105422 -1.935280 -0.330256 5 6 0 -1.378940 -2.268046 -0.309060 6 6 0 0.025126 2.833762 -1.315851 7 1 0 -0.540940 2.647793 -2.210140 8 1 0 0.532348 3.778151 -1.261285 9 1 0 0.669111 2.174498 0.540648 10 1 0 -1.211466 0.501143 0.524256 11 1 0 -1.213245 0.512467 -1.230259 12 1 0 1.093218 -0.426820 -1.234357 13 1 0 1.119473 -0.413775 0.506593 14 1 0 0.636084 -2.716156 -0.332775 15 1 0 -1.684585 -3.296897 -0.293132 16 1 0 -2.169281 -1.542852 -0.306317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543677 0.000000 3 C 1.509741 2.514878 0.000000 4 C 2.580469 1.513194 3.893002 0.000000 5 C 2.978125 2.531804 4.469501 1.316446 0.000000 6 C 2.505577 3.529985 1.316050 4.871571 5.386415 7 H 2.763271 3.818560 2.092403 4.972746 5.336836 8 H 3.486765 4.407093 2.091652 5.823819 6.412196 9 H 2.200062 2.859788 1.076943 4.271844 4.965149 10 H 1.085913 2.157490 2.133270 2.808858 2.896700 11 H 1.083851 2.163406 2.137040 2.833504 2.933822 12 H 2.152645 1.086535 2.732453 2.128283 3.218361 13 H 2.159285 1.087773 2.715870 2.125009 3.216469 14 H 3.533345 2.188885 4.700649 1.076849 2.064385 15 H 4.051413 3.501300 5.541956 2.085458 1.073410 16 H 2.668365 2.821531 4.162767 2.100973 1.072639 6 7 8 9 10 6 C 0.000000 7 H 1.074602 0.000000 8 H 1.073370 1.824824 0.000000 9 H 2.072664 3.042215 2.416066 0.000000 10 H 3.218115 3.540429 4.119203 2.517330 0.000000 11 H 2.632356 2.443722 3.703073 3.072738 1.754553 12 H 3.432034 3.616057 4.242297 3.177635 3.043913 13 H 3.881416 4.417104 4.587194 2.627382 2.504129 14 H 5.669329 5.803605 6.561167 4.968143 3.807749 15 H 6.446243 6.349975 7.477194 6.014252 3.913703 16 H 4.998933 4.882370 6.043496 4.753157 2.405240 11 12 13 14 15 11 H 0.000000 12 H 2.490391 0.000000 13 H 3.052237 1.741197 0.000000 14 H 3.827467 2.502575 2.497831 0.000000 15 H 3.951155 4.103588 4.100572 2.392559 0.000000 16 H 2.447858 3.570810 3.570930 3.040956 1.819829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404061 -0.356623 0.282304 2 6 0 0.532353 0.817126 -0.075998 3 6 0 -1.834168 0.112427 0.401065 4 6 0 1.999015 0.460443 -0.182936 5 6 0 2.537157 -0.727338 -0.002357 6 6 0 -2.814500 -0.258926 -0.394570 7 1 0 -2.658777 -0.953794 -1.199355 8 1 0 -3.813775 0.114055 -0.274335 9 1 0 -2.028626 0.811689 1.196694 10 1 0 -0.085297 -0.788168 1.226424 11 1 0 -0.330340 -1.125712 -0.477827 12 1 0 0.206433 1.244912 -1.020103 13 1 0 0.421812 1.600296 0.670779 14 1 0 2.639413 1.288472 -0.435645 15 1 0 3.595123 -0.879309 -0.101459 16 1 0 1.959259 -1.595101 0.249784 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5533051 1.5414197 1.4512642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3549263427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970045 A.U. after 8 cycles Convg = 0.9275D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069814 -0.000024070 -0.000012485 2 6 0.000059401 0.000007654 -0.000030687 3 6 0.000066580 -0.000011117 -0.000004232 4 6 -0.000003795 0.000017468 0.000058394 5 6 0.000001340 0.000018825 0.000033990 6 6 0.000044404 -0.000035399 -0.000022837 7 1 -0.000015240 0.000004974 0.000006233 8 1 -0.000017414 0.000007925 0.000009237 9 1 -0.000023796 0.000024791 0.000017811 10 1 0.000002147 -0.000028146 0.000001425 11 1 -0.000020055 0.000010431 0.000012791 12 1 -0.000004372 0.000015000 -0.000033242 13 1 -0.000020464 -0.000032540 -0.000004339 14 1 0.000005632 0.000023085 0.000015720 15 1 0.000002183 -0.000004109 -0.000043396 16 1 -0.000006736 0.000005227 -0.000004382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069814 RMS 0.000026249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067284 RMS 0.000020112 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.30D-06 DEPred=-1.23D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.4270D+00 3.9018D-02 Trust test= 1.05D+00 RLast= 1.30D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00325 0.00434 0.00652 0.01719 0.01958 Eigenvalues --- 0.03171 0.03195 0.03228 0.03825 0.04052 Eigenvalues --- 0.04454 0.05424 0.05479 0.09321 0.10005 Eigenvalues --- 0.12780 0.13100 0.15989 0.16000 0.16003 Eigenvalues --- 0.16029 0.16076 0.16243 0.21703 0.22059 Eigenvalues --- 0.23384 0.25537 0.27149 0.31489 0.34829 Eigenvalues --- 0.35075 0.35286 0.35578 0.36031 0.36338 Eigenvalues --- 0.36371 0.36657 0.36804 0.36823 0.38785 Eigenvalues --- 0.62894 0.632841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.97586774D-08. DIIS coeffs: 1.06115 -0.05768 -0.00150 -0.00197 Iteration 1 RMS(Cart)= 0.00161008 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91713 -0.00001 -0.00003 -0.00011 -0.00014 2.91698 R2 2.85300 0.00002 0.00000 0.00007 0.00008 2.85307 R3 2.05208 0.00000 0.00000 -0.00002 -0.00002 2.05205 R4 2.04818 0.00000 0.00001 0.00004 0.00005 2.04823 R5 2.85952 -0.00005 -0.00001 -0.00007 -0.00008 2.85944 R6 2.05325 0.00003 0.00001 0.00012 0.00013 2.05339 R7 2.05559 -0.00002 0.00001 -0.00005 -0.00004 2.05555 R8 2.48697 -0.00001 -0.00001 -0.00005 -0.00005 2.48692 R9 2.03513 0.00001 0.00000 0.00003 0.00003 2.03515 R10 2.48772 0.00000 0.00001 0.00005 0.00006 2.48778 R11 2.03495 -0.00001 -0.00001 -0.00007 -0.00008 2.03487 R12 2.02845 0.00000 0.00000 -0.00001 -0.00002 2.02843 R13 2.02699 0.00001 0.00000 -0.00001 -0.00001 2.02698 R14 2.03070 0.00000 0.00000 0.00001 0.00001 2.03072 R15 2.02837 0.00000 0.00000 0.00000 -0.00001 2.02837 A1 1.93547 -0.00007 0.00001 -0.00018 -0.00017 1.93530 A2 1.90276 0.00000 0.00003 0.00004 0.00007 1.90283 A3 1.91293 0.00003 0.00003 0.00019 0.00022 1.91315 A4 1.91042 0.00004 -0.00005 0.00006 0.00000 1.91043 A5 1.91777 0.00002 -0.00001 -0.00002 -0.00003 1.91775 A6 1.88367 -0.00002 -0.00001 -0.00009 -0.00010 1.88357 A7 2.00991 -0.00005 0.00001 -0.00010 -0.00008 2.00982 A8 1.89556 0.00000 0.00002 -0.00001 0.00001 1.89557 A9 1.90334 0.00003 0.00004 0.00013 0.00018 1.90352 A10 1.89878 0.00003 -0.00001 0.00021 0.00020 1.89898 A11 1.89307 -0.00001 -0.00002 -0.00027 -0.00028 1.89279 A12 1.85728 0.00000 -0.00006 0.00004 -0.00002 1.85726 A13 2.17778 -0.00003 0.00000 -0.00009 -0.00009 2.17769 A14 2.01627 0.00002 -0.00002 0.00004 0.00002 2.01628 A15 2.08904 0.00000 0.00001 0.00006 0.00007 2.08911 A16 2.21329 -0.00001 -0.00005 -0.00018 -0.00023 2.21306 A17 1.99516 -0.00001 0.00004 0.00012 0.00016 1.99532 A18 2.07473 0.00003 0.00001 0.00006 0.00007 2.07480 A19 2.11528 -0.00001 0.00001 0.00003 0.00004 2.11532 A20 2.14354 0.00000 -0.00001 0.00000 0.00000 2.14353 A21 2.02437 0.00000 0.00000 -0.00003 -0.00003 2.02433 A22 2.12619 0.00000 0.00000 -0.00002 -0.00002 2.12618 A23 2.12670 0.00000 0.00000 0.00000 0.00000 2.12670 A24 2.03029 0.00000 0.00000 0.00001 0.00002 2.03030 D1 3.11431 -0.00001 -0.00022 -0.00091 -0.00113 3.11318 D2 -1.03515 0.00000 -0.00021 -0.00071 -0.00092 -1.03607 D3 0.98206 0.00002 -0.00024 -0.00059 -0.00084 0.98122 D4 1.00975 -0.00002 -0.00018 -0.00089 -0.00107 1.00868 D5 -3.13970 -0.00001 -0.00017 -0.00069 -0.00086 -3.14057 D6 -1.12250 0.00001 -0.00020 -0.00058 -0.00078 -1.12328 D7 -1.04849 -0.00002 -0.00020 -0.00092 -0.00112 -1.04961 D8 1.08525 -0.00001 -0.00019 -0.00072 -0.00091 1.08433 D9 3.10245 0.00001 -0.00022 -0.00061 -0.00083 3.10162 D10 2.00478 0.00000 -0.00029 -0.00292 -0.00321 2.00157 D11 -1.12125 -0.00001 -0.00015 -0.00333 -0.00348 -1.12472 D12 -2.17839 -0.00002 -0.00028 -0.00295 -0.00323 -2.18162 D13 0.97876 -0.00003 -0.00014 -0.00336 -0.00350 0.97527 D14 -0.11276 0.00000 -0.00033 -0.00303 -0.00336 -0.11612 D15 3.04439 -0.00002 -0.00019 -0.00344 -0.00363 3.04077 D16 -0.00101 0.00002 0.00008 0.00263 0.00271 0.00170 D17 3.13918 0.00000 0.00021 0.00208 0.00229 3.14147 D18 -2.13301 0.00002 0.00005 0.00255 0.00261 -2.13041 D19 1.00718 0.00001 0.00018 0.00200 0.00218 1.00936 D20 2.13675 0.00001 0.00014 0.00253 0.00267 2.13942 D21 -1.00624 0.00000 0.00027 0.00198 0.00225 -1.00399 D22 0.01533 0.00001 0.00006 0.00020 0.00026 0.01559 D23 -3.12827 -0.00002 0.00015 -0.00055 -0.00040 -3.12866 D24 3.14076 0.00002 -0.00009 0.00062 0.00054 3.14130 D25 -0.00284 -0.00001 0.00001 -0.00013 -0.00012 -0.00296 D26 3.14153 -0.00004 0.00013 -0.00135 -0.00122 3.14031 D27 -0.00032 0.00000 -0.00005 -0.00052 -0.00057 -0.00089 D28 0.00139 -0.00003 -0.00001 -0.00077 -0.00078 0.00061 D29 -3.14046 0.00001 -0.00019 0.00005 -0.00013 -3.14059 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004647 0.001800 NO RMS Displacement 0.001610 0.001200 NO Predicted change in Energy=-3.092199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581533 0.600802 -0.353606 2 6 0 0.465154 -0.533723 -0.355152 3 6 0 0.090234 1.952827 -0.339635 4 6 0 -0.105199 -1.935038 -0.329924 5 6 0 -1.378749 -2.267830 -0.309146 6 6 0 0.026144 2.832885 -1.316008 7 1 0 -0.538481 2.646072 -2.211040 8 1 0 0.532833 3.777546 -1.261262 9 1 0 0.666654 2.175519 0.542400 10 1 0 -1.210972 0.500495 0.525555 11 1 0 -1.214717 0.512893 -1.228900 12 1 0 1.091569 -0.426358 -1.236509 13 1 0 1.120787 -0.413403 0.504426 14 1 0 0.636357 -2.715810 -0.331415 15 1 0 -1.684421 -3.296665 -0.293270 16 1 0 -2.169104 -1.542655 -0.307294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543600 0.000000 3 C 1.509781 2.514704 0.000000 4 C 2.580298 1.513151 3.892787 0.000000 5 C 2.977680 2.531645 4.469093 1.316477 0.000000 6 C 2.505531 3.528458 1.316021 4.870596 5.385609 7 H 2.763159 3.816110 2.092373 4.971208 5.335699 8 H 3.486740 4.405979 2.091623 5.823066 6.411493 9 H 2.200121 2.861152 1.076958 4.272398 4.965094 10 H 1.085900 2.157464 2.133298 2.808274 2.896291 11 H 1.083877 2.163517 2.137077 2.834000 2.933475 12 H 2.152637 1.086606 2.732687 2.128443 3.217684 13 H 2.159333 1.087753 2.715423 2.124748 3.216905 14 H 3.533222 2.188921 4.700477 1.076806 2.064421 15 H 4.050957 3.501193 5.541545 2.085500 1.073400 16 H 2.667758 2.821268 4.162217 2.100995 1.072634 6 7 8 9 10 6 C 0.000000 7 H 1.074608 0.000000 8 H 1.073367 1.824836 0.000000 9 H 2.072694 3.042236 2.416112 0.000000 10 H 3.218983 3.541849 4.119785 2.516241 0.000000 11 H 2.632429 2.443838 3.703098 3.072683 1.754502 12 H 3.429885 3.612008 4.240944 3.180383 3.043948 13 H 3.879511 4.414443 4.585564 2.628725 2.504547 14 H 5.668315 5.801983 6.560412 4.968860 3.806788 15 H 6.445418 6.348791 7.476476 6.014208 3.913190 16 H 4.998196 4.881456 6.042769 4.752717 2.405435 11 12 13 14 15 11 H 0.000000 12 H 2.490222 0.000000 13 H 3.052379 1.741228 0.000000 14 H 3.828378 2.503598 2.496874 0.000000 15 H 3.950792 4.102985 4.101062 2.392668 0.000000 16 H 2.446527 3.569531 3.571762 3.040968 1.819798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403822 -0.357242 0.282682 2 6 0 0.531826 0.816826 -0.076241 3 6 0 -1.834071 0.111388 0.401906 4 6 0 1.998730 0.461029 -0.182200 5 6 0 2.536970 -0.726955 -0.003029 6 6 0 -2.813803 -0.257847 -0.395404 7 1 0 -2.657490 -0.950629 -1.201878 8 1 0 -3.813276 0.114401 -0.274573 9 1 0 -2.029126 0.808208 1.199549 10 1 0 -0.084541 -0.788449 1.226768 11 1 0 -0.330206 -1.126604 -0.477221 12 1 0 0.205853 1.243701 -1.020822 13 1 0 0.420733 1.600545 0.669848 14 1 0 2.639073 1.289574 -0.433168 15 1 0 3.594937 -0.878764 -0.102270 16 1 0 1.959060 -1.595177 0.247481 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5515293 1.5417646 1.4517599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3651747709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970427 A.U. after 9 cycles Convg = 0.1701D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065169 0.000042011 -0.000017166 2 6 0.000106330 -0.000039033 -0.000001713 3 6 0.000026141 -0.000028525 0.000038708 4 6 -0.000097489 0.000019058 0.000000811 5 6 0.000039532 0.000004844 -0.000006540 6 6 0.000004349 0.000013233 -0.000024316 7 1 -0.000000197 0.000000770 0.000001535 8 1 0.000003340 0.000001310 -0.000004985 9 1 -0.000008986 0.000011969 -0.000008087 10 1 0.000006365 -0.000030356 0.000006012 11 1 0.000011989 -0.000002523 0.000016346 12 1 -0.000034758 -0.000005942 0.000004785 13 1 -0.000014478 0.000016161 0.000001458 14 1 0.000024616 0.000003626 -0.000004080 15 1 0.000004506 -0.000012415 0.000007056 16 1 -0.000006091 0.000005810 -0.000009826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106330 RMS 0.000028478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042533 RMS 0.000014218 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.82D-07 DEPred=-3.09D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00210 0.00386 0.00652 0.01724 0.01962 Eigenvalues --- 0.03172 0.03207 0.03386 0.03864 0.04282 Eigenvalues --- 0.04471 0.05434 0.05472 0.09409 0.10290 Eigenvalues --- 0.12797 0.13588 0.15998 0.16000 0.16007 Eigenvalues --- 0.16046 0.16092 0.16560 0.22024 0.22200 Eigenvalues --- 0.23974 0.25974 0.27357 0.31430 0.34995 Eigenvalues --- 0.35074 0.35327 0.35619 0.36252 0.36368 Eigenvalues --- 0.36640 0.36678 0.36804 0.37032 0.39142 Eigenvalues --- 0.63228 0.641261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.46025936D-08. DIIS coeffs: 1.29878 -0.24313 -0.04565 -0.01075 0.00073 Iteration 1 RMS(Cart)= 0.00139660 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91698 0.00002 -0.00007 0.00009 0.00002 2.91700 R2 2.85307 0.00001 0.00003 0.00004 0.00007 2.85314 R3 2.05205 0.00000 -0.00001 0.00001 -0.00001 2.05204 R4 2.04823 -0.00002 0.00003 -0.00006 -0.00003 2.04820 R5 2.85944 -0.00001 0.00000 -0.00002 -0.00002 2.85942 R6 2.05339 -0.00002 0.00005 -0.00007 -0.00002 2.05337 R7 2.05555 -0.00001 -0.00001 -0.00002 -0.00003 2.05553 R8 2.48692 0.00003 -0.00002 0.00005 0.00003 2.48695 R9 2.03515 -0.00001 0.00001 -0.00003 -0.00002 2.03514 R10 2.48778 -0.00004 0.00003 -0.00006 -0.00003 2.48775 R11 2.03487 0.00001 -0.00003 0.00004 0.00001 2.03488 R12 2.02843 0.00001 -0.00001 0.00003 0.00002 2.02845 R13 2.02698 0.00001 -0.00001 0.00003 0.00002 2.02700 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00001 0.00000 2.02837 A1 1.93530 -0.00003 -0.00002 -0.00017 -0.00019 1.93512 A2 1.90283 -0.00001 0.00005 -0.00014 -0.00009 1.90274 A3 1.91315 0.00001 0.00007 -0.00004 0.00003 1.91318 A4 1.91043 0.00003 -0.00003 0.00025 0.00022 1.91065 A5 1.91775 0.00001 -0.00003 0.00004 0.00001 1.91776 A6 1.88357 0.00000 -0.00004 0.00006 0.00002 1.88359 A7 2.00982 -0.00001 0.00002 -0.00009 -0.00007 2.00975 A8 1.89557 0.00000 -0.00002 -0.00005 -0.00006 1.89551 A9 1.90352 -0.00002 0.00007 -0.00012 -0.00005 1.90347 A10 1.89898 0.00000 0.00004 -0.00011 -0.00007 1.89891 A11 1.89279 0.00002 -0.00006 0.00020 0.00014 1.89292 A12 1.85726 0.00001 -0.00006 0.00019 0.00013 1.85739 A13 2.17769 -0.00001 -0.00001 -0.00008 -0.00009 2.17760 A14 2.01628 0.00002 -0.00002 0.00011 0.00009 2.01637 A15 2.08911 0.00000 0.00004 -0.00004 0.00000 2.08911 A16 2.21306 0.00004 -0.00010 0.00018 0.00008 2.21314 A17 1.99532 -0.00004 0.00010 -0.00022 -0.00011 1.99521 A18 2.07480 0.00000 0.00000 0.00004 0.00004 2.07484 A19 2.11532 -0.00001 0.00003 -0.00006 -0.00003 2.11529 A20 2.14353 0.00000 -0.00001 0.00003 0.00002 2.14355 A21 2.02433 0.00001 -0.00002 0.00004 0.00002 2.02435 A22 2.12618 0.00000 -0.00001 -0.00002 -0.00002 2.12616 A23 2.12670 0.00000 0.00000 0.00003 0.00003 2.12673 A24 2.03030 0.00000 0.00001 -0.00002 -0.00001 2.03029 D1 3.11318 0.00001 -0.00020 -0.00013 -0.00033 3.11285 D2 -1.03607 0.00000 -0.00014 -0.00037 -0.00051 -1.03657 D3 0.98122 0.00000 -0.00018 -0.00024 -0.00042 0.98080 D4 1.00868 0.00000 -0.00017 -0.00025 -0.00042 1.00825 D5 -3.14057 -0.00001 -0.00011 -0.00049 -0.00061 -3.14117 D6 -1.12328 -0.00001 -0.00016 -0.00036 -0.00052 -1.12380 D7 -1.04961 0.00001 -0.00020 -0.00021 -0.00041 -1.05002 D8 1.08433 -0.00001 -0.00014 -0.00045 -0.00059 1.08374 D9 3.10162 0.00000 -0.00019 -0.00032 -0.00051 3.10111 D10 2.00157 -0.00001 -0.00124 -0.00162 -0.00285 1.99872 D11 -1.12472 0.00000 -0.00127 -0.00123 -0.00250 -1.12723 D12 -2.18162 -0.00002 -0.00120 -0.00173 -0.00294 -2.18456 D13 0.97527 -0.00002 -0.00124 -0.00135 -0.00259 0.97268 D14 -0.11612 0.00000 -0.00129 -0.00149 -0.00277 -0.11889 D15 3.04077 0.00001 -0.00133 -0.00110 -0.00243 3.03834 D16 0.00170 0.00001 0.00098 0.00113 0.00211 0.00381 D17 3.14147 0.00001 0.00088 0.00111 0.00200 -3.13972 D18 -2.13041 0.00002 0.00095 0.00134 0.00229 -2.12812 D19 1.00936 0.00001 0.00085 0.00132 0.00217 1.01154 D20 2.13942 0.00000 0.00103 0.00107 0.00210 2.14152 D21 -1.00399 -0.00001 0.00094 0.00105 0.00199 -1.00201 D22 0.01559 0.00000 0.00008 0.00020 0.00028 0.01587 D23 -3.12866 0.00001 -0.00005 0.00046 0.00041 -3.12825 D24 3.14130 0.00000 0.00012 -0.00020 -0.00008 3.14121 D25 -0.00296 0.00000 -0.00001 0.00006 0.00005 -0.00291 D26 3.14031 0.00000 -0.00029 0.00031 0.00001 3.14032 D27 -0.00089 0.00001 -0.00022 0.00013 -0.00009 -0.00098 D28 0.00061 0.00001 -0.00020 0.00033 0.00013 0.00074 D29 -3.14059 0.00001 -0.00012 0.00015 0.00003 -3.14056 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003524 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-1.119774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582038 0.600947 -0.352605 2 6 0 0.464920 -0.533339 -0.355711 3 6 0 0.089697 1.953030 -0.338882 4 6 0 -0.105162 -1.934741 -0.329915 5 6 0 -1.378617 -2.267868 -0.309703 6 6 0 0.026940 2.832135 -1.316217 7 1 0 -0.536617 2.644495 -2.211750 8 1 0 0.533788 3.776737 -1.261870 9 1 0 0.665120 2.176479 0.543601 10 1 0 -1.210500 0.500041 0.527180 11 1 0 -1.216113 0.513286 -1.227259 12 1 0 1.089973 -0.425760 -1.237995 13 1 0 1.121695 -0.412888 0.502959 14 1 0 0.636643 -2.715283 -0.330551 15 1 0 -1.683982 -3.296797 -0.293329 16 1 0 -2.169192 -1.542918 -0.308730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543612 0.000000 3 C 1.509816 2.514579 0.000000 4 C 2.580241 1.513138 3.892661 0.000000 5 C 2.977663 2.531667 4.469091 1.316462 0.000000 6 C 2.505514 3.527154 1.316035 4.869636 5.385044 7 H 2.763073 3.813999 2.092374 4.969594 5.334609 8 H 3.486756 4.404841 2.091657 5.822180 6.411019 9 H 2.200201 2.862159 1.076948 4.272995 4.965602 10 H 1.085895 2.157407 2.133484 2.807944 2.896542 11 H 1.083861 2.163537 2.137104 2.834127 2.933110 12 H 2.152595 1.086595 2.732690 2.128375 3.216990 13 H 2.159296 1.087739 2.715011 2.124828 3.217597 14 H 3.533136 2.188835 4.700251 1.076810 2.064434 15 H 4.050951 3.501196 5.541543 2.085475 1.073411 16 H 2.667798 2.821348 4.162348 2.100999 1.072642 6 7 8 9 10 6 C 0.000000 7 H 1.074609 0.000000 8 H 1.073369 1.824832 0.000000 9 H 2.072699 3.042231 2.416154 0.000000 10 H 3.219943 3.543239 4.120677 2.515683 0.000000 11 H 2.632518 2.443969 3.703169 3.072652 1.754498 12 H 3.427833 3.608387 4.239209 3.182174 3.043867 13 H 3.877894 4.412169 4.584017 2.629626 2.504627 14 H 5.667197 5.800229 6.559288 4.969334 3.806041 15 H 6.444949 6.347892 7.476059 6.014605 3.913234 16 H 4.997912 4.880698 6.042624 4.753284 2.406558 11 12 13 14 15 11 H 0.000000 12 H 2.489971 0.000000 13 H 3.052343 1.741291 0.000000 14 H 3.828896 2.504172 2.496204 0.000000 15 H 3.950679 4.102447 4.101564 2.392664 0.000000 16 H 2.445411 3.568436 3.572919 3.040990 1.819823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403710 -0.357713 0.283518 2 6 0 0.531325 0.816573 -0.076343 3 6 0 -1.834116 0.110587 0.402594 4 6 0 1.998401 0.461403 -0.181835 5 6 0 2.537023 -0.726555 -0.003749 6 6 0 -2.813147 -0.257193 -0.396270 7 1 0 -2.656105 -0.948548 -1.203828 8 1 0 -3.812703 0.114954 -0.275790 9 1 0 -2.029850 0.806047 1.201243 10 1 0 -0.083943 -0.788131 1.227794 11 1 0 -0.329933 -1.127516 -0.475899 12 1 0 0.205267 1.242280 -1.021409 13 1 0 0.419623 1.600875 0.669021 14 1 0 2.638503 1.290514 -0.431564 15 1 0 3.595127 -0.877771 -0.102546 16 1 0 1.959349 -1.595311 0.245481 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5487469 1.5419785 1.4521362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3704978465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970552 A.U. after 8 cycles Convg = 0.6775D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043116 0.000054452 -0.000006027 2 6 0.000066342 -0.000034176 -0.000012314 3 6 0.000006814 -0.000025079 0.000016757 4 6 -0.000054546 0.000013221 0.000010850 5 6 0.000020329 -0.000003673 0.000006967 6 6 0.000007992 0.000003232 -0.000014681 7 1 -0.000005240 0.000003183 0.000003329 8 1 -0.000000478 0.000000975 -0.000000706 9 1 -0.000005714 0.000005993 -0.000004925 10 1 0.000005342 -0.000013975 0.000001684 11 1 0.000011289 -0.000000609 0.000005442 12 1 -0.000013882 0.000000637 0.000009190 13 1 -0.000011360 0.000003314 -0.000001130 14 1 0.000015052 -0.000005545 -0.000006659 15 1 0.000002765 -0.000004053 -0.000001484 16 1 -0.000001590 0.000002102 -0.000006292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066342 RMS 0.000018759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036376 RMS 0.000008448 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.25D-07 DEPred=-1.12D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.52D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00206 0.00388 0.00653 0.01722 0.01969 Eigenvalues --- 0.03173 0.03211 0.03394 0.03869 0.04336 Eigenvalues --- 0.04615 0.05342 0.05458 0.09335 0.10168 Eigenvalues --- 0.12662 0.13709 0.15969 0.16000 0.16005 Eigenvalues --- 0.16011 0.16109 0.16270 0.21764 0.22250 Eigenvalues --- 0.22823 0.25573 0.27596 0.31577 0.34917 Eigenvalues --- 0.35033 0.35333 0.35570 0.36230 0.36376 Eigenvalues --- 0.36639 0.36680 0.36804 0.36879 0.39079 Eigenvalues --- 0.63220 0.636071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.04272914D-08. DIIS coeffs: 1.26869 -0.31182 -0.03336 0.06901 0.00748 Iteration 1 RMS(Cart)= 0.00022206 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91700 0.00004 0.00004 0.00014 0.00018 2.91719 R2 2.85314 -0.00001 0.00001 -0.00005 -0.00004 2.85310 R3 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R4 2.04820 -0.00001 -0.00002 -0.00001 -0.00003 2.04817 R5 2.85942 0.00000 -0.00001 0.00002 0.00001 2.85942 R6 2.05337 -0.00002 -0.00003 -0.00002 -0.00005 2.05332 R7 2.05553 -0.00001 -0.00001 -0.00002 -0.00003 2.05550 R8 2.48695 0.00001 0.00002 0.00000 0.00002 2.48697 R9 2.03514 -0.00001 -0.00001 -0.00001 -0.00002 2.03512 R10 2.48775 -0.00002 -0.00002 -0.00001 -0.00003 2.48772 R11 2.03488 0.00001 0.00002 0.00003 0.00004 2.03492 R12 2.02845 0.00000 0.00001 0.00000 0.00001 2.02846 R13 2.02700 0.00000 0.00001 0.00000 0.00001 2.02701 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 1.93512 -0.00001 -0.00007 0.00000 -0.00007 1.93505 A2 1.90274 -0.00001 -0.00007 -0.00002 -0.00009 1.90265 A3 1.91318 0.00000 -0.00002 -0.00001 -0.00003 1.91315 A4 1.91065 0.00001 0.00012 0.00002 0.00013 1.91078 A5 1.91776 0.00000 0.00002 -0.00003 -0.00001 1.91775 A6 1.88359 0.00000 0.00002 0.00004 0.00006 1.88365 A7 2.00975 0.00000 -0.00005 0.00004 -0.00002 2.00973 A8 1.89551 0.00000 -0.00002 0.00000 -0.00002 1.89550 A9 1.90347 -0.00001 -0.00006 -0.00001 -0.00007 1.90340 A10 1.89891 0.00000 -0.00001 0.00003 0.00002 1.89893 A11 1.89292 0.00000 0.00005 -0.00005 0.00000 1.89292 A12 1.85739 0.00000 0.00010 -0.00001 0.00009 1.85748 A13 2.17760 -0.00001 -0.00003 -0.00001 -0.00004 2.17755 A14 2.01637 0.00001 0.00005 0.00001 0.00006 2.01643 A15 2.08911 0.00000 -0.00002 0.00000 -0.00002 2.08909 A16 2.21314 0.00003 0.00008 0.00004 0.00012 2.21326 A17 1.99521 -0.00002 -0.00010 -0.00002 -0.00012 1.99509 A18 2.07484 -0.00001 0.00002 -0.00002 -0.00001 2.07483 A19 2.11529 0.00000 -0.00003 -0.00001 -0.00004 2.11525 A20 2.14355 0.00000 0.00001 0.00000 0.00001 2.14356 A21 2.02435 0.00000 0.00001 0.00001 0.00002 2.02437 A22 2.12616 0.00000 -0.00001 0.00000 0.00000 2.12615 A23 2.12673 0.00000 0.00001 0.00000 0.00001 2.12674 A24 2.03029 0.00000 -0.00001 0.00000 -0.00001 2.03029 D1 3.11285 0.00000 -0.00010 0.00004 -0.00006 3.11279 D2 -1.03657 0.00000 -0.00016 0.00010 -0.00006 -1.03664 D3 0.98080 0.00000 -0.00008 0.00008 0.00000 0.98080 D4 1.00825 0.00000 -0.00016 0.00003 -0.00013 1.00813 D5 -3.14117 0.00000 -0.00021 0.00009 -0.00013 -3.14130 D6 -1.12380 0.00000 -0.00014 0.00007 -0.00006 -1.12386 D7 -1.05002 0.00000 -0.00013 -0.00001 -0.00014 -1.05016 D8 1.08374 0.00000 -0.00019 0.00005 -0.00013 1.08360 D9 3.10111 0.00000 -0.00011 0.00004 -0.00007 3.10104 D10 1.99872 0.00000 -0.00027 -0.00016 -0.00043 1.99829 D11 -1.12723 0.00000 -0.00027 -0.00013 -0.00040 -1.12763 D12 -2.18456 -0.00001 -0.00032 -0.00017 -0.00050 -2.18506 D13 0.97268 -0.00001 -0.00032 -0.00015 -0.00047 0.97221 D14 -0.11889 0.00000 -0.00022 -0.00013 -0.00034 -0.11924 D15 3.03834 0.00000 -0.00021 -0.00010 -0.00031 3.03803 D16 0.00381 0.00000 0.00028 0.00008 0.00035 0.00416 D17 -3.13972 0.00000 0.00016 0.00005 0.00021 -3.13951 D18 -2.12812 0.00000 0.00034 0.00003 0.00037 -2.12775 D19 1.01154 0.00000 0.00023 0.00000 0.00023 1.01177 D20 2.14152 0.00000 0.00020 0.00006 0.00026 2.14177 D21 -1.00201 -0.00001 0.00008 0.00003 0.00011 -1.00189 D22 0.01587 0.00001 0.00004 0.00018 0.00022 0.01609 D23 -3.12825 0.00000 -0.00001 0.00006 0.00005 -3.12820 D24 3.14121 0.00001 0.00003 0.00015 0.00019 3.14140 D25 -0.00291 0.00000 -0.00001 0.00003 0.00002 -0.00289 D26 3.14032 0.00000 -0.00007 -0.00003 -0.00010 3.14023 D27 -0.00098 0.00000 0.00008 -0.00007 0.00001 -0.00097 D28 0.00074 0.00000 0.00005 0.00000 0.00005 0.00080 D29 -3.14056 0.00001 0.00020 -0.00004 0.00016 -3.14041 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.382383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0839 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5131 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,6) 1.316 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3165 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0768 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0726 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.874 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0192 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.6171 -DE/DX = 0.0 ! ! A4 A(3,1,10) 109.472 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.8795 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.9217 -DE/DX = 0.0 ! ! A7 A(1,2,4) 115.1503 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.6048 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.0606 -DE/DX = 0.0 ! ! A10 A(4,2,12) 108.7998 -DE/DX = 0.0 ! ! A11 A(4,2,13) 108.4565 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.4205 -DE/DX = 0.0 ! ! A13 A(1,3,6) 124.7671 -DE/DX = 0.0 ! ! A14 A(1,3,9) 115.5295 -DE/DX = 0.0 ! ! A15 A(6,3,9) 119.6974 -DE/DX = 0.0 ! ! A16 A(2,4,5) 126.8033 -DE/DX = 0.0 ! ! A17 A(2,4,14) 114.317 -DE/DX = 0.0 ! ! A18 A(5,4,14) 118.8796 -DE/DX = 0.0 ! ! A19 A(4,5,15) 121.197 -DE/DX = 0.0 ! ! A20 A(4,5,16) 122.8164 -DE/DX = 0.0 ! ! A21 A(15,5,16) 115.9866 -DE/DX = 0.0 ! ! A22 A(3,6,7) 121.8197 -DE/DX = 0.0 ! ! A23 A(3,6,8) 121.8529 -DE/DX = 0.0 ! ! A24 A(7,6,8) 116.3272 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.3533 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -59.3913 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 56.1958 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 57.7686 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -179.9759 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) -64.3888 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -60.1619 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 62.0935 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) 177.6807 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 114.5183 -DE/DX = 0.0 ! ! D11 D(2,1,3,9) -64.5855 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -125.1659 -DE/DX = 0.0 ! ! D13 D(10,1,3,9) 55.7303 -DE/DX = 0.0 ! ! D14 D(11,1,3,6) -6.8121 -DE/DX = 0.0 ! ! D15 D(11,1,3,9) 174.0841 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 0.2182 -DE/DX = 0.0 ! ! D17 D(1,2,4,14) -179.8926 -DE/DX = 0.0 ! ! D18 D(12,2,4,5) -121.9324 -DE/DX = 0.0 ! ! D19 D(12,2,4,14) 57.9568 -DE/DX = 0.0 ! ! D20 D(13,2,4,5) 122.6999 -DE/DX = 0.0 ! ! D21 D(13,2,4,14) -57.4108 -DE/DX = 0.0 ! ! D22 D(1,3,6,7) 0.9092 -DE/DX = 0.0 ! ! D23 D(1,3,6,8) -179.2357 -DE/DX = 0.0 ! ! D24 D(9,3,6,7) 179.9782 -DE/DX = 0.0 ! ! D25 D(9,3,6,8) -0.1667 -DE/DX = 0.0 ! ! D26 D(2,4,5,15) 179.9273 -DE/DX = 0.0 ! ! D27 D(2,4,5,16) -0.0563 -DE/DX = 0.0 ! ! D28 D(14,4,5,15) 0.0425 -DE/DX = 0.0 ! ! D29 D(14,4,5,16) -179.9411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582038 0.600947 -0.352605 2 6 0 0.464920 -0.533339 -0.355711 3 6 0 0.089697 1.953030 -0.338882 4 6 0 -0.105162 -1.934741 -0.329915 5 6 0 -1.378617 -2.267868 -0.309703 6 6 0 0.026940 2.832135 -1.316217 7 1 0 -0.536617 2.644495 -2.211750 8 1 0 0.533788 3.776737 -1.261870 9 1 0 0.665120 2.176479 0.543601 10 1 0 -1.210500 0.500041 0.527180 11 1 0 -1.216113 0.513286 -1.227259 12 1 0 1.089973 -0.425760 -1.237995 13 1 0 1.121695 -0.412888 0.502959 14 1 0 0.636643 -2.715283 -0.330551 15 1 0 -1.683982 -3.296797 -0.293329 16 1 0 -2.169192 -1.542918 -0.308730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543612 0.000000 3 C 1.509816 2.514579 0.000000 4 C 2.580241 1.513138 3.892661 0.000000 5 C 2.977663 2.531667 4.469091 1.316462 0.000000 6 C 2.505514 3.527154 1.316035 4.869636 5.385044 7 H 2.763073 3.813999 2.092374 4.969594 5.334609 8 H 3.486756 4.404841 2.091657 5.822180 6.411019 9 H 2.200201 2.862159 1.076948 4.272995 4.965602 10 H 1.085895 2.157407 2.133484 2.807944 2.896542 11 H 1.083861 2.163537 2.137104 2.834127 2.933110 12 H 2.152595 1.086595 2.732690 2.128375 3.216990 13 H 2.159296 1.087739 2.715011 2.124828 3.217597 14 H 3.533136 2.188835 4.700251 1.076810 2.064434 15 H 4.050951 3.501196 5.541543 2.085475 1.073411 16 H 2.667798 2.821348 4.162348 2.100999 1.072642 6 7 8 9 10 6 C 0.000000 7 H 1.074609 0.000000 8 H 1.073369 1.824832 0.000000 9 H 2.072699 3.042231 2.416154 0.000000 10 H 3.219943 3.543239 4.120677 2.515683 0.000000 11 H 2.632518 2.443969 3.703169 3.072652 1.754498 12 H 3.427833 3.608387 4.239209 3.182174 3.043867 13 H 3.877894 4.412169 4.584017 2.629626 2.504627 14 H 5.667197 5.800229 6.559288 4.969334 3.806041 15 H 6.444949 6.347892 7.476059 6.014605 3.913234 16 H 4.997912 4.880698 6.042624 4.753284 2.406558 11 12 13 14 15 11 H 0.000000 12 H 2.489971 0.000000 13 H 3.052343 1.741291 0.000000 14 H 3.828896 2.504172 2.496204 0.000000 15 H 3.950679 4.102447 4.101564 2.392664 0.000000 16 H 2.445411 3.568436 3.572919 3.040990 1.819823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403710 -0.357713 0.283518 2 6 0 0.531325 0.816573 -0.076343 3 6 0 -1.834116 0.110587 0.402594 4 6 0 1.998401 0.461403 -0.181835 5 6 0 2.537023 -0.726555 -0.003749 6 6 0 -2.813147 -0.257193 -0.396270 7 1 0 -2.656105 -0.948548 -1.203828 8 1 0 -3.812703 0.114954 -0.275790 9 1 0 -2.029850 0.806047 1.201243 10 1 0 -0.083943 -0.788131 1.227794 11 1 0 -0.329933 -1.127516 -0.475899 12 1 0 0.205267 1.242280 -1.021409 13 1 0 0.419623 1.600875 0.669021 14 1 0 2.638503 1.290514 -0.431564 15 1 0 3.595127 -0.877771 -0.102546 16 1 0 1.959349 -1.595311 0.245481 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5487469 1.5419785 1.4521362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74047 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34887 0.37019 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42086 0.51827 0.52919 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96656 0.97535 0.99314 1.03591 1.07129 Alpha virt. eigenvalues -- 1.07810 1.09916 1.11736 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17593 1.20394 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36369 1.39251 1.39779 1.40970 1.43593 Alpha virt. eigenvalues -- 1.44922 1.49764 1.62176 1.63098 1.67518 Alpha virt. eigenvalues -- 1.73420 1.76180 1.99739 2.08578 2.22871 Alpha virt. eigenvalues -- 2.62218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442608 0.243053 0.281993 -0.065709 -0.005004 -0.080872 2 C 0.243053 5.454882 -0.087226 0.270227 -0.070878 0.000867 3 C 0.281993 -0.087226 5.262755 0.003910 -0.000019 0.545352 4 C -0.065709 0.270227 0.003910 5.243218 0.546094 -0.000027 5 C -0.005004 -0.070878 -0.000019 0.546094 5.208923 0.000000 6 C -0.080872 0.000867 0.545352 -0.000027 0.000000 5.195983 7 H -0.001942 0.000070 -0.054689 -0.000002 0.000000 0.399760 8 H 0.002644 -0.000070 -0.051235 0.000001 0.000000 0.395945 9 H -0.040231 -0.000212 0.398012 -0.000039 0.000000 -0.041039 10 H 0.385758 -0.049084 -0.046810 0.000400 0.000794 0.001043 11 H 0.391870 -0.042664 -0.048436 -0.000167 0.000924 0.001750 12 H -0.043923 0.381413 0.000276 -0.046845 0.000890 0.000935 13 H -0.044982 0.384061 -0.000282 -0.048990 0.001087 0.000220 14 H 0.002251 -0.041541 -0.000037 0.403694 -0.044305 0.000000 15 H 0.000052 0.002539 0.000000 -0.051172 0.397236 0.000000 16 H 0.000923 -0.002891 0.000034 -0.051095 0.398960 -0.000001 7 8 9 10 11 12 1 C -0.001942 0.002644 -0.040231 0.385758 0.391870 -0.043923 2 C 0.000070 -0.000070 -0.000212 -0.049084 -0.042664 0.381413 3 C -0.054689 -0.051235 0.398012 -0.046810 -0.048436 0.000276 4 C -0.000002 0.000001 -0.000039 0.000400 -0.000167 -0.046845 5 C 0.000000 0.000000 0.000000 0.000794 0.000924 0.000890 6 C 0.399760 0.395945 -0.041039 0.001043 0.001750 0.000935 7 H 0.468381 -0.021590 0.002308 0.000060 0.002215 0.000070 8 H -0.021590 0.466397 -0.002104 -0.000061 0.000056 -0.000011 9 H 0.002308 -0.002104 0.459701 -0.000627 0.002180 0.000202 10 H 0.000060 -0.000061 -0.000627 0.505938 -0.024292 0.003378 11 H 0.002215 0.000056 0.002180 -0.024292 0.492997 -0.002020 12 H 0.000070 -0.000011 0.000202 0.003378 -0.002020 0.503690 13 H 0.000004 0.000000 0.001523 -0.001965 0.003087 -0.027961 14 H 0.000000 0.000000 0.000000 -0.000012 -0.000008 -0.000704 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000016 -0.000050 16 H 0.000000 0.000000 0.000000 0.000507 0.000386 0.000057 13 14 15 16 1 C -0.044982 0.002251 0.000052 0.000923 2 C 0.384061 -0.041541 0.002539 -0.002891 3 C -0.000282 -0.000037 0.000000 0.000034 4 C -0.048990 0.403694 -0.051172 -0.051095 5 C 0.001087 -0.044305 0.397236 0.398960 6 C 0.000220 0.000000 0.000000 -0.000001 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.001523 0.000000 0.000000 0.000000 10 H -0.001965 -0.000012 -0.000017 0.000507 11 H 0.003087 -0.000008 -0.000016 0.000386 12 H -0.027961 -0.000704 -0.000050 0.000057 13 H 0.515712 -0.000779 -0.000052 0.000055 14 H -0.000779 0.461628 -0.002686 0.002226 15 H -0.000052 -0.002686 0.465277 -0.022206 16 H 0.000055 0.002226 -0.022206 0.464370 Mulliken atomic charges: 1 1 C -0.468491 2 C -0.442545 3 C -0.203598 4 C -0.203497 5 C -0.434702 6 C -0.419916 7 H 0.205357 8 H 0.210029 9 H 0.220328 10 H 0.224991 11 H 0.222138 12 H 0.230601 13 H 0.219263 14 H 0.220271 15 H 0.211095 16 H 0.208675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021362 2 C 0.007320 3 C 0.016730 4 C 0.016774 5 C -0.014931 6 C -0.004530 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2910 Z= 0.0435 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4135 YY= -38.1401 ZZ= -40.2059 XY= -0.2798 XZ= -0.0038 YZ= 0.8472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5064 YY= 0.7797 ZZ= -1.2861 XY= -0.2798 XZ= -0.0038 YZ= 0.8472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5960 YYY= 0.0923 ZZZ= 0.7305 XYY= 4.5053 XXY= 2.5058 XXZ= -3.7581 XZZ= -4.2664 YZZ= 0.6310 YYZ= -0.0358 XYZ= -5.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9939 YYYY= -142.4479 ZZZZ= -81.5353 XXXY= -13.2797 XXXZ= 0.6475 YYYX= -0.3538 YYYZ= 1.4718 ZZZX= 1.0820 ZZZY= 1.7988 XXYY= -182.6064 XXZZ= -185.1285 YYZZ= -35.7209 XXYZ= 5.6816 YYXZ= 0.7708 ZZXY= 1.9138 N-N= 2.153704978465D+02 E-N=-9.689084222095D+02 KE= 2.312798093218D+02 1|1|UNPC-CH-LAPTOP-27-0|FOpt|RHF|3-21G|C6H10|CAS07|11-Feb-2010|0||# op t hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.5820380707 ,0.6009474268,-0.3526052545|C,0.4649201917,-0.5333393671,-0.3557113124 |C,0.0896973975,1.9530298301,-0.3388824383|C,-0.1051618235,-1.93474109 79,-0.3299148957|C,-1.3786173938,-2.2678677601,-0.3097029233|C,0.02693 96664,2.8321354854,-1.3162168379|H,-0.53661673,2.6444948149,-2.2117504 008|H,0.533787838,3.7767371313,-1.2618700374|H,0.6651196487,2.17647852 5,0.5436006982|H,-1.2104997312,0.500041135,0.5271799745|H,-1.216112540 6,0.5132864499,-1.2272592169|H,1.0899728494,-0.4257599549,-1.237995494 |H,1.1216950293,-0.4128878888,0.5029586604|H,0.6366425254,-2.715282673 8,-0.3305513251|H,-1.6839819502,-3.2967970174,-0.2933289084|H,-2.16919 21964,-1.5429183084,-0.3087304382||Version=IA32W-G09RevA.02|State=1-A| HF=-231.6909706|RMSD=6.775e-009|RMSF=1.876e-005|Dipole=0.1065966,-0.02 39406,0.039806|Quadrupole=0.3943265,0.2623458,-0.6566723,0.3138483,0.8 09122,-0.2347215|PG=C01 [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 13:39:22 2010.