Entering Link 1 = C:\G09W\l1.exe PID= 3056. 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(allanti)_15h exadiene.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 1.38363 2.16098 -0.38554 H 2.10221 1.36206 -0.3766 H 1.78022 3.15763 -0.42514 H -0.60172 2.75624 -0.35795 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) 0.49 estimate D2E/DX2 ! ! D11 D(2,1,3,9) 179.4622 estimate D2E/DX2 ! ! D12 D(10,1,3,6) 121.6645 estimate D2E/DX2 ! ! D13 D(10,1,3,9) -59.3633 estimate D2E/DX2 ! ! D14 D(11,1,3,6) -119.9323 estimate D2E/DX2 ! ! D15 D(11,1,3,9) 59.0399 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 1.383626 2.160982 -0.385540 7 1 0 2.102214 1.362059 -0.376600 8 1 0 1.780224 3.157629 -0.425138 9 1 0 -0.601717 2.756238 -0.357951 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 2.848223 1.316094 4.348027 5.132583 7 H 2.762006 2.476767 2.092275 3.954596 4.956700 8 H 3.485864 3.919226 2.091821 5.420670 6.189377 9 H 2.199532 3.505646 1.077023 4.714099 4.979470 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 3.209339 3.515388 4.117076 2.547483 0.000000 11 H 3.194875 3.505358 4.097373 2.536786 1.752449 12 H 2.719868 2.173892 3.717542 3.740629 3.049830 13 H 2.785871 2.247210 3.789631 3.772564 2.487752 14 H 4.979470 4.383591 6.030997 5.642524 3.772564 15 H 6.189377 5.959185 7.250706 6.030997 3.789631 16 H 4.956700 5.010339 5.959185 4.383591 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 C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431226 0.645330 0.033690 2 6 0 0.431226 -0.645330 0.033690 3 6 0 0.431226 1.883019 0.001909 4 6 0 -0.431226 -1.883019 0.001909 5 6 0 -1.746878 -1.879965 -0.032051 6 6 0 1.746878 1.879965 -0.032051 7 1 0 2.311540 0.965740 -0.023282 8 1 0 2.314892 2.790064 -0.067292 9 1 0 -0.100684 2.819465 -0.008980 10 1 0 -1.061373 0.648626 0.915255 11 1 0 -1.081638 0.631450 -0.836993 12 1 0 1.081638 -0.631450 -0.836993 13 1 0 1.061373 -0.648626 0.915255 14 1 0 0.100684 -2.819465 -0.008980 15 1 0 -2.314892 -2.790064 -0.067292 16 1 0 -2.311540 -0.965740 -0.023282 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8868951 1.7829529 1.5620025 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4639952597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685921710 A.U. after 11 cycles Convg = 0.5538D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17280 -11.17274 -11.16761 -11.16740 -11.15544 Alpha occ. eigenvalues -- -11.15541 -1.10483 -1.05089 -0.96463 -0.88882 Alpha occ. eigenvalues -- -0.76776 -0.72248 -0.66654 -0.63023 -0.62746 Alpha occ. eigenvalues -- -0.57659 -0.57231 -0.51492 -0.49386 -0.49196 Alpha occ. eigenvalues -- -0.45267 -0.36993 -0.35585 Alpha virt. eigenvalues -- 0.18990 0.19832 0.28391 0.28601 0.31519 Alpha virt. eigenvalues -- 0.31979 0.33970 0.34931 0.36890 0.38529 Alpha virt. eigenvalues -- 0.38738 0.39753 0.40743 0.52744 0.53951 Alpha virt. eigenvalues -- 0.59074 0.62725 0.89299 0.91535 0.92891 Alpha virt. eigenvalues -- 0.95328 0.99648 1.00118 1.06814 1.07546 Alpha virt. eigenvalues -- 1.09398 1.10110 1.11325 1.12018 1.13144 Alpha virt. eigenvalues -- 1.19780 1.25753 1.27905 1.32159 1.34139 Alpha virt. eigenvalues -- 1.36307 1.39534 1.40020 1.43267 1.46370 Alpha virt. eigenvalues -- 1.48154 1.52742 1.57487 1.62394 1.68525 Alpha virt. eigenvalues -- 1.74193 1.76060 2.01720 2.02866 2.21341 Alpha virt. eigenvalues -- 2.72838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446669 0.260066 0.276182 -0.075657 -0.012499 -0.076482 2 C 0.260066 5.446669 -0.075657 0.276182 -0.076482 -0.012499 3 C 0.276182 -0.075657 5.240699 0.003836 0.000188 0.545490 4 C -0.075657 0.276182 0.003836 5.240699 0.545490 0.000188 5 C -0.012499 -0.076482 0.000188 0.545490 5.220036 -0.000022 6 C -0.076482 -0.012499 0.545490 0.000188 -0.000022 5.220036 7 H -0.003066 -0.000486 -0.053721 0.000135 -0.000005 0.401767 8 H 0.002642 0.000141 -0.049329 -0.000001 0.000000 0.396659 9 H -0.040285 0.002488 0.403755 -0.000044 0.000004 -0.042467 10 H 0.383919 -0.042759 -0.044822 0.000223 0.000080 0.001056 11 H 0.384471 -0.043460 -0.046256 0.000082 -0.000207 0.000990 12 H -0.043460 0.384471 0.000082 -0.046256 0.000990 -0.000207 13 H -0.042759 0.383919 0.000223 -0.044822 0.001056 0.000080 14 H 0.002488 -0.040285 -0.000044 0.403755 -0.042467 0.000004 15 H 0.000141 0.002642 -0.000001 -0.049329 0.396659 0.000000 16 H -0.000486 -0.003066 0.000135 -0.053721 0.401767 -0.000005 7 8 9 10 11 12 1 C -0.003066 0.002642 -0.040285 0.383919 0.384471 -0.043460 2 C -0.000486 0.000141 0.002488 -0.042759 -0.043460 0.384471 3 C -0.053721 -0.049329 0.403755 -0.044822 -0.046256 0.000082 4 C 0.000135 -0.000001 -0.000044 0.000223 0.000082 -0.046256 5 C -0.000005 0.000000 0.000004 0.000080 -0.000207 0.000990 6 C 0.401767 0.396659 -0.042467 0.001056 0.000990 -0.000207 7 H 0.466771 -0.021841 0.002154 0.000062 0.000073 -0.000050 8 H -0.021841 0.462293 -0.002421 -0.000048 -0.000051 -0.000006 9 H 0.002154 -0.002421 0.457878 -0.000651 -0.000704 -0.000005 10 H 0.000062 -0.000048 -0.000651 0.503346 -0.029067 0.003249 11 H 0.000073 -0.000051 -0.000704 -0.029067 0.505566 -0.002837 12 H -0.000050 -0.000006 -0.000005 0.003249 -0.002837 0.505566 13 H -0.000062 -0.000013 -0.000018 -0.002963 0.003249 -0.029067 14 H 0.000005 0.000000 0.000000 -0.000018 -0.000005 -0.000704 15 H 0.000000 0.000000 0.000000 -0.000013 -0.000006 -0.000051 16 H 0.000000 0.000000 0.000005 -0.000062 -0.000050 0.000073 13 14 15 16 1 C -0.042759 0.002488 0.000141 -0.000486 2 C 0.383919 -0.040285 0.002642 -0.003066 3 C 0.000223 -0.000044 -0.000001 0.000135 4 C -0.044822 0.403755 -0.049329 -0.053721 5 C 0.001056 -0.042467 0.396659 0.401767 6 C 0.000080 0.000004 0.000000 -0.000005 7 H -0.000062 0.000005 0.000000 0.000000 8 H -0.000013 0.000000 0.000000 0.000000 9 H -0.000018 0.000000 0.000000 0.000005 10 H -0.002963 -0.000018 -0.000013 -0.000062 11 H 0.003249 -0.000005 -0.000006 -0.000050 12 H -0.029067 -0.000704 -0.000051 0.000073 13 H 0.503346 -0.000651 -0.000048 0.000062 14 H -0.000651 0.457878 -0.002421 0.002154 15 H -0.000048 -0.002421 0.462293 -0.021841 16 H 0.000062 0.002154 -0.021841 0.466771 Mulliken atomic charges: 1 1 C -0.461883 2 C -0.461883 3 C -0.200760 4 C -0.200760 5 C -0.434588 6 C -0.434588 7 H 0.208264 8 H 0.211975 9 H 0.220310 10 H 0.228468 11 H 0.228214 12 H 0.228214 13 H 0.228468 14 H 0.220310 15 H 0.211975 16 H 0.208264 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005202 2 C -0.005202 3 C 0.019551 4 C 0.019551 5 C -0.014349 6 C -0.014349 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 783.6791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0091 Tot= 0.0091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9137 YY= -37.5227 ZZ= -42.3346 XY= -1.2395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0100 YY= 1.4009 ZZ= -3.4109 XY= -1.2395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3194 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4090 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6182 XYZ= -0.4698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.0274 YYYY= -615.6420 ZZZZ= -56.8335 XXXY= -139.4994 XXXZ= 0.0000 YYYX= -141.5898 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.0618 XXZZ= -76.8495 YYZZ= -136.1215 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -61.0958 N-N= 2.194639952597D+02 E-N=-9.771240438771D+02 KE= 2.313104641102D+02 Symmetry A KE= 1.169514655867D+02 Symmetry B KE= 1.143589985235D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015059729 -0.002446949 -0.002000465 2 6 -0.015072287 0.002434815 -0.001919038 3 6 -0.002451639 0.003281397 -0.000915348 4 6 0.002445789 -0.003287051 -0.000910704 5 6 -0.002105628 -0.002104204 0.000685976 6 6 0.002109939 0.002108369 0.000659428 7 1 0.000286700 0.004777254 -0.000265591 8 1 -0.000497385 -0.000006316 0.000222372 9 1 0.000778801 0.000033094 0.000354666 10 1 -0.000579704 0.002059910 0.000697636 11 1 0.000810085 0.002437078 0.001159682 12 1 -0.000802590 -0.002429835 0.001179917 13 1 0.000584203 -0.002055562 0.000706648 14 1 -0.000776511 -0.000030882 0.000359847 15 1 0.000498800 0.000007683 0.000219137 16 1 -0.000288301 -0.004778801 -0.000234164 ------------------------------------------------------------------- Cartesian Forces: Max 0.015072287 RMS 0.003539917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022114010 RMS 0.006010806 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=-1.11314044D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13690226 RMS(Int)= 0.00324004 Iteration 2 RMS(Cart)= 0.00460492 RMS(Int)= 0.00050099 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00050096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050096 ClnCor: largest displacement from symmetrization is 7.38D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 -0.00198 0.00000 -0.00692 -0.00692 2.92650 R2 2.85136 0.00936 0.00000 0.02873 0.02873 2.88009 R3 2.04776 0.00070 0.00000 0.00190 0.00190 2.04966 R4 2.05391 -0.00170 0.00000 -0.00469 -0.00469 2.04923 R5 2.85136 0.00936 0.00000 0.02873 0.02873 2.88009 R6 2.05391 -0.00170 0.00000 -0.00469 -0.00469 2.04923 R7 2.04776 0.00070 0.00000 0.00190 0.00190 2.04966 R8 2.48706 0.00306 0.00000 0.00478 0.00478 2.49184 R9 2.03528 -0.00048 0.00000 -0.00127 -0.00127 2.03400 R10 2.48706 0.00306 0.00000 0.00478 0.00478 2.49184 R11 2.03528 -0.00048 0.00000 -0.00127 -0.00127 2.03400 R12 2.02841 -0.00020 0.00000 -0.00052 -0.00052 2.02789 R13 2.03067 -0.00336 0.00000 -0.00890 -0.00890 2.02176 R14 2.03067 -0.00336 0.00000 -0.00890 -0.00890 2.02176 R15 2.02841 -0.00020 0.00000 -0.00052 -0.00052 2.02789 A1 1.94383 0.02211 0.00000 0.10286 0.10269 2.04652 A2 1.90246 -0.00488 0.00000 -0.01167 -0.01104 1.89142 A3 1.89849 -0.00475 0.00000 -0.00754 -0.00748 1.89101 A4 1.92519 -0.00839 0.00000 -0.04283 -0.04367 1.88153 A5 1.91309 -0.00753 0.00000 -0.03257 -0.03391 1.87918 A6 1.87943 0.00285 0.00000 -0.01150 -0.01270 1.86673 A7 1.94383 0.02211 0.00000 0.10286 0.10269 2.04652 A8 1.89849 -0.00475 0.00000 -0.00754 -0.00748 1.89101 A9 1.90246 -0.00488 0.00000 -0.01167 -0.01104 1.89142 A10 1.91309 -0.00753 0.00000 -0.03257 -0.03391 1.87918 A11 1.92519 -0.00839 0.00000 -0.04283 -0.04367 1.88153 A12 1.87943 0.00285 0.00000 -0.01150 -0.01270 1.86673 A13 2.17734 0.01550 0.00000 0.06711 0.06706 2.24441 A14 2.01654 -0.00713 0.00000 -0.02981 -0.02986 1.98668 A15 2.08916 -0.00836 0.00000 -0.03702 -0.03707 2.05210 A16 2.17734 0.01550 0.00000 0.06711 0.06706 2.24441 A17 2.01654 -0.00713 0.00000 -0.02981 -0.02986 1.98668 A18 2.08916 -0.00836 0.00000 -0.03702 -0.03707 2.05210 A19 2.12690 -0.00294 0.00000 -0.01716 -0.01716 2.10974 A20 2.12593 0.00494 0.00000 0.02884 0.02884 2.15477 A21 2.03035 -0.00200 0.00000 -0.01168 -0.01168 2.01867 A22 2.12593 0.00494 0.00000 0.02884 0.02884 2.15477 A23 2.12690 -0.00294 0.00000 -0.01716 -0.01716 2.10974 A24 2.03035 -0.00200 0.00000 -0.01168 -0.01168 2.01867 D1 -3.09635 -0.00093 0.00000 -0.03379 -0.03391 -3.13026 D2 -0.98602 0.00051 0.00000 -0.01446 -0.01418 -1.00019 D3 1.05872 -0.00147 0.00000 -0.03898 -0.03932 1.01939 D4 1.05872 -0.00147 0.00000 -0.03898 -0.03932 1.01939 D5 -3.11413 -0.00003 0.00000 -0.01965 -0.01959 -3.13372 D6 -1.06940 -0.00201 0.00000 -0.04417 -0.04474 -1.11413 D7 -0.98602 0.00051 0.00000 -0.01446 -0.01418 -1.00019 D8 1.12432 0.00195 0.00000 0.00486 0.00555 1.12987 D9 -3.11413 -0.00003 0.00000 -0.01965 -0.01959 -3.13372 D10 0.00855 -0.00023 0.00000 -0.01127 -0.01114 -0.00259 D11 3.13221 0.00029 0.00000 0.00698 0.00716 3.13937 D12 2.12345 0.00268 0.00000 0.01362 0.01259 2.13603 D13 -1.03609 0.00320 0.00000 0.03187 0.03089 -1.00520 D14 -2.09321 -0.00352 0.00000 -0.04638 -0.04555 -2.13876 D15 1.03044 -0.00300 0.00000 -0.02812 -0.02724 1.00320 D16 0.00855 -0.00023 0.00000 -0.01127 -0.01114 -0.00259 D17 3.13221 0.00029 0.00000 0.00698 0.00716 3.13937 D18 -2.09321 -0.00352 0.00000 -0.04638 -0.04555 -2.13876 D19 1.03044 -0.00300 0.00000 -0.02812 -0.02724 1.00320 D20 2.12345 0.00268 0.00000 0.01362 0.01259 2.13603 D21 -1.03609 0.00320 0.00000 0.03187 0.03089 -1.00520 D22 -0.01788 0.00037 0.00000 0.01163 0.01159 -0.00629 D23 3.12670 0.00046 0.00000 0.01368 0.01364 3.14034 D24 -3.14084 -0.00019 0.00000 -0.00746 -0.00742 3.13493 D25 0.00374 -0.00010 0.00000 -0.00541 -0.00537 -0.00163 D26 3.12670 0.00046 0.00000 0.01368 0.01364 3.14034 D27 -0.01788 0.00037 0.00000 0.01163 0.01159 -0.00629 D28 0.00374 -0.00010 0.00000 -0.00541 -0.00537 -0.00163 D29 -3.14084 -0.00019 0.00000 -0.00746 -0.00742 3.13493 Item Value Threshold Converged? Maximum Force 0.022114 0.000450 NO RMS Force 0.006011 0.000300 NO Maximum Displacement 0.408283 0.001800 NO RMS Displacement 0.136292 0.001200 NO Predicted change in Energy=-5.889821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475049 0.611453 -0.339016 2 6 0 0.474857 -0.611638 -0.338273 3 6 0 0.166795 1.993717 -0.353027 4 6 0 -0.167036 -1.993950 -0.339612 5 6 0 -1.448215 -2.305955 -0.338689 6 6 0 1.447947 2.305696 -0.362246 7 1 0 2.232292 1.578113 -0.355240 8 1 0 1.765097 3.330816 -0.372943 9 1 0 -0.543089 2.802782 -0.355082 10 1 0 -1.111738 0.550317 0.536954 11 1 0 -1.122404 0.540353 -1.206085 12 1 0 1.116642 -0.545922 -1.209895 13 1 0 1.117144 -0.545093 0.533204 14 1 0 0.542836 -2.803026 -0.341206 15 1 0 -1.765407 -3.331115 -0.341007 16 1 0 -2.232514 -1.578327 -0.331163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548635 0.000000 3 C 1.524078 2.623546 0.000000 4 C 2.623546 1.524078 4.001638 0.000000 5 C 3.075438 2.562989 4.592999 1.318623 0.000000 6 C 2.562989 3.075438 1.318623 4.592999 5.445698 7 H 2.874785 2.807824 2.106896 4.303098 5.350924 8 H 3.523399 4.148357 2.083939 5.664572 6.488431 9 H 2.192444 3.562971 1.076349 4.811475 5.188325 10 H 1.084635 2.152544 2.123703 2.852039 3.006370 11 H 1.084404 2.152074 2.121794 2.843624 2.993325 12 H 2.152074 1.084404 2.843624 2.121794 3.230357 13 H 2.152544 1.084635 2.852039 2.123703 3.231393 14 H 3.562971 2.192444 4.811475 1.076349 2.052162 15 H 4.148357 3.523399 5.664572 2.083939 1.073112 16 H 2.807824 2.874785 4.303098 2.106896 1.069871 6 7 8 9 10 6 C 0.000000 7 H 1.069871 0.000000 8 H 1.073112 1.813988 0.000000 9 H 2.052162 3.033572 2.367882 0.000000 10 H 3.231393 3.610389 4.103080 2.488511 0.000000 11 H 3.230357 3.613153 4.101033 2.485638 1.743100 12 H 2.993325 2.546887 4.018716 3.833957 3.036264 13 H 3.006370 2.557516 4.032817 3.841054 2.483517 14 H 5.188325 4.695619 6.254514 5.710036 3.841054 15 H 6.488431 6.331060 7.539682 6.254514 4.032817 16 H 5.350924 5.467923 6.331060 4.695619 2.557516 11 12 13 14 15 11 H 0.000000 12 H 2.488641 0.000000 13 H 3.036264 1.743100 0.000000 14 H 3.833957 2.485638 2.488511 0.000000 15 H 4.018716 4.101033 4.103080 2.367882 0.000000 16 H 2.546887 3.613153 3.610389 3.033572 1.813988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399866 0.663080 0.006304 2 6 0 0.399866 -0.663080 0.006304 3 6 0 0.399866 1.960455 -0.001371 4 6 0 -0.399866 -1.960455 -0.001371 5 6 0 -1.708810 -2.119876 -0.005519 6 6 0 1.708810 2.119876 -0.005519 7 1 0 2.402281 1.305217 0.001748 8 1 0 2.144155 3.100693 -0.012026 9 1 0 -0.210110 2.847276 -0.003196 10 1 0 -1.042431 0.674760 0.880036 11 1 0 -1.048014 0.670820 -0.863050 12 1 0 1.048014 -0.670820 -0.863050 13 1 0 1.042431 -0.674760 0.880036 14 1 0 0.210110 -2.847276 -0.003196 15 1 0 -2.144155 -3.100693 -0.012026 16 1 0 -2.402281 -1.305217 0.001748 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6149239 1.5922942 1.4245149 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8828786362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687463777 A.U. after 12 cycles Convg = 0.2305D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001257538 -0.005824935 0.000029161 2 6 0.001257584 0.005824979 -0.000014965 3 6 0.004207564 -0.003939381 0.000146225 4 6 -0.004206619 0.003940294 0.000148789 5 6 0.003368700 0.002372177 0.000399850 6 6 -0.003366021 -0.002369589 0.000436108 7 1 0.000921575 -0.002914846 -0.000277049 8 1 -0.000143510 0.000372502 0.000003031 9 1 -0.002073635 -0.001219045 -0.000168028 10 1 -0.002085762 0.000425344 0.000719110 11 1 -0.002213735 0.000301898 -0.000822340 12 1 0.002208426 -0.000307028 -0.000834623 13 1 0.002090335 -0.000420925 0.000708350 14 1 0.002072492 0.001217940 -0.000188856 15 1 0.000143533 -0.000372479 0.000004418 16 1 -0.000923389 0.002913093 -0.000289181 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824979 RMS 0.002160281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014119211 RMS 0.003937753 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= -1.54D-03 DEPred=-5.89D-03 R= 2.62D-01 Trust test= 2.62D-01 RLast= 2.50D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00649 0.00649 0.01707 0.01710 Eigenvalues --- 0.03197 0.03199 0.03199 0.03199 0.03607 Eigenvalues --- 0.03608 0.05285 0.05367 0.09819 0.10062 Eigenvalues --- 0.13287 0.13289 0.15848 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.21859 0.22000 Eigenvalues --- 0.22054 0.25954 0.29213 0.31464 0.34972 Eigenvalues --- 0.35175 0.35446 0.35559 0.36289 0.36356 Eigenvalues --- 0.36390 0.36657 0.36804 0.36805 0.41912 Eigenvalues --- 0.62915 0.635531000.000001000.000001000.00000 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=-7.58291037D-04 EMin= 2.31289707D-03 Quartic linear search produced a step of -0.43685. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.10192271 RMS(Int)= 0.00206664 Iteration 2 RMS(Cart)= 0.00463028 RMS(Int)= 0.00017962 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00017954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017954 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92650 -0.00829 0.00302 -0.01503 -0.01200 2.91449 R2 2.88009 -0.00933 -0.01255 -0.00347 -0.01602 2.86407 R3 2.04966 0.00178 -0.00083 0.00275 0.00192 2.05158 R4 2.04923 0.00196 0.00205 0.00086 0.00291 2.05213 R5 2.88009 -0.00933 -0.01255 -0.00347 -0.01602 2.86407 R6 2.04923 0.00196 0.00205 0.00086 0.00291 2.05213 R7 2.04966 0.00178 -0.00083 0.00275 0.00192 2.05158 R8 2.49184 -0.00368 -0.00209 -0.00086 -0.00295 2.48888 R9 2.03400 0.00045 0.00056 0.00012 0.00067 2.03468 R10 2.49184 -0.00368 -0.00209 -0.00086 -0.00295 2.48888 R11 2.03400 0.00045 0.00056 0.00012 0.00067 2.03468 R12 2.02789 0.00031 0.00023 0.00019 0.00042 2.02831 R13 2.02176 0.00266 0.00389 0.00020 0.00408 2.02585 R14 2.02176 0.00266 0.00389 0.00020 0.00408 2.02585 R15 2.02789 0.00031 0.00023 0.00019 0.00042 2.02831 A1 2.04652 -0.01412 -0.04486 0.00045 -0.04438 2.00214 A2 1.89142 0.00461 0.00482 0.00443 0.00896 1.90037 A3 1.89101 0.00452 0.00327 0.00449 0.00765 1.89866 A4 1.88153 0.00400 0.01908 -0.00655 0.01283 1.89436 A5 1.87918 0.00416 0.01481 -0.00433 0.01095 1.89013 A6 1.86673 -0.00250 0.00555 0.00159 0.00747 1.87420 A7 2.04652 -0.01412 -0.04486 0.00045 -0.04438 2.00214 A8 1.89101 0.00452 0.00327 0.00449 0.00765 1.89866 A9 1.89142 0.00461 0.00482 0.00443 0.00896 1.90037 A10 1.87918 0.00416 0.01481 -0.00433 0.01095 1.89013 A11 1.88153 0.00400 0.01908 -0.00655 0.01283 1.89436 A12 1.86673 -0.00250 0.00555 0.00159 0.00747 1.87420 A13 2.24441 -0.00701 -0.02930 0.00653 -0.02278 2.22163 A14 1.98668 0.00110 0.01304 -0.00865 0.00438 1.99106 A15 2.05210 0.00591 0.01619 0.00211 0.01829 2.07039 A16 2.24441 -0.00701 -0.02930 0.00653 -0.02278 2.22163 A17 1.98668 0.00110 0.01304 -0.00865 0.00438 1.99106 A18 2.05210 0.00591 0.01619 0.00211 0.01829 2.07039 A19 2.10974 0.00068 0.00750 -0.00292 0.00457 2.11431 A20 2.15477 -0.00186 -0.01260 0.00301 -0.00959 2.14518 A21 2.01867 0.00118 0.00510 -0.00008 0.00502 2.02369 A22 2.15477 -0.00186 -0.01260 0.00301 -0.00959 2.14518 A23 2.10974 0.00068 0.00750 -0.00292 0.00457 2.11431 A24 2.01867 0.00118 0.00510 -0.00008 0.00502 2.02369 D1 -3.13026 -0.00014 0.01481 0.09672 0.11157 -3.01869 D2 -1.00019 -0.00100 0.00619 0.09494 0.10100 -0.89919 D3 1.01939 0.00088 0.01718 0.10151 0.11884 1.13823 D4 1.01939 0.00088 0.01718 0.10151 0.11884 1.13823 D5 -3.13372 0.00003 0.00856 0.09973 0.10827 -3.02546 D6 -1.11413 0.00191 0.01954 0.10631 0.12610 -0.98803 D7 -1.00019 -0.00100 0.00619 0.09494 0.10100 -0.89919 D8 1.12987 -0.00185 -0.00243 0.09315 0.09043 1.22031 D9 -3.13372 0.00003 0.00856 0.09973 0.10827 -3.02546 D10 -0.00259 0.00004 0.00487 0.01371 0.01851 0.01592 D11 3.13937 0.00001 -0.00313 0.00545 0.00228 -3.14154 D12 2.13603 -0.00059 -0.00550 0.01457 0.00942 2.14546 D13 -1.00520 -0.00062 -0.01349 0.00631 -0.00681 -1.01200 D14 -2.13876 0.00061 0.01990 0.01095 0.03053 -2.10824 D15 1.00320 0.00057 0.01190 0.00268 0.01429 1.01749 D16 -0.00259 0.00004 0.00487 0.01371 0.01851 0.01592 D17 3.13937 0.00001 -0.00313 0.00545 0.00228 -3.14154 D18 -2.13876 0.00061 0.01990 0.01095 0.03053 -2.10824 D19 1.00320 0.00057 0.01190 0.00268 0.01429 1.01749 D20 2.13603 -0.00059 -0.00550 0.01457 0.00942 2.14546 D21 -1.00520 -0.00062 -0.01349 0.00631 -0.00681 -1.01200 D22 -0.00629 0.00025 -0.00506 -0.00098 -0.00607 -0.01236 D23 3.14034 -0.00001 -0.00596 -0.00444 -0.01042 3.12992 D24 3.13493 0.00028 0.00324 0.00755 0.01081 -3.13745 D25 -0.00163 0.00002 0.00235 0.00409 0.00646 0.00483 D26 3.14034 -0.00001 -0.00596 -0.00444 -0.01042 3.12992 D27 -0.00629 0.00025 -0.00506 -0.00098 -0.00607 -0.01236 D28 -0.00163 0.00002 0.00235 0.00409 0.00646 0.00483 D29 3.13493 0.00028 0.00324 0.00755 0.01081 -3.13745 Item Value Threshold Converged? Maximum Force 0.014119 0.000450 NO RMS Force 0.003938 0.000300 NO Maximum Displacement 0.261475 0.001800 NO RMS Displacement 0.102870 0.001200 NO Predicted change in Energy=-9.295409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499444 0.587570 -0.257253 2 6 0 0.499775 -0.587250 -0.256818 3 6 0 0.136509 1.960287 -0.348094 4 6 0 -0.136720 -1.960491 -0.335080 5 6 0 -1.420826 -2.241236 -0.418164 6 6 0 1.420050 2.240486 -0.441141 7 1 0 2.181633 1.486078 -0.451817 8 1 0 1.763063 3.255146 -0.510833 9 1 0 -0.570087 2.772700 -0.347561 10 1 0 -1.095209 0.542455 0.649205 11 1 0 -1.177438 0.469682 -1.097311 12 1 0 1.172370 -0.474579 -1.101916 13 1 0 1.101335 -0.536536 0.645508 14 1 0 0.569881 -2.772899 -0.334045 15 1 0 -1.764258 -3.256300 -0.479373 16 1 0 -2.182475 -1.486893 -0.428631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542284 0.000000 3 C 1.515599 2.574925 0.000000 4 C 2.574925 1.515599 3.930308 0.000000 5 C 2.979425 2.539765 4.481405 1.317061 0.000000 6 C 2.539765 2.979425 1.317061 4.481405 5.306311 7 H 2.834315 2.676819 2.101943 4.155385 5.183792 8 H 3.507022 4.052706 2.085383 5.553641 6.352633 9 H 2.188136 3.527336 1.076704 4.753005 5.086088 10 H 1.085651 2.154318 2.126495 2.855216 2.999039 11 H 1.085942 2.153271 2.123602 2.751332 2.805272 12 H 2.153271 1.085942 2.751332 2.123602 3.211426 13 H 2.154318 1.085651 2.855216 2.126495 3.224701 14 H 3.527336 2.188136 4.753005 1.076704 2.062197 15 H 4.052706 3.507022 5.553641 2.085383 1.073335 16 H 2.676819 2.834315 4.155385 2.101943 1.072032 6 7 8 9 10 6 C 0.000000 7 H 1.072032 0.000000 8 H 1.073335 1.818869 0.000000 9 H 2.062197 3.039445 2.388096 0.000000 10 H 3.224701 3.583346 4.107810 2.498657 0.000000 11 H 3.211426 3.568344 4.092593 2.496976 1.749964 12 H 2.805272 2.299003 3.822191 3.761652 3.040181 13 H 2.999039 2.542072 4.018937 3.838083 2.447252 14 H 5.086088 4.555271 6.147541 5.661570 3.838083 15 H 6.352633 6.169357 7.405532 6.147541 4.018937 16 H 5.183792 5.280580 6.169357 4.555271 2.542072 11 12 13 14 15 11 H 0.000000 12 H 2.532439 0.000000 13 H 3.040181 1.749964 0.000000 14 H 3.761652 2.496976 2.498657 0.000000 15 H 3.822191 4.092593 4.107810 2.388096 0.000000 16 H 2.299003 3.568344 3.583346 3.039445 1.818869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411763 0.652005 0.086358 2 6 0 0.411763 -0.652005 0.086358 3 6 0 0.411763 1.921531 0.001806 4 6 0 -0.411763 -1.921531 0.001806 5 6 0 -1.722321 -2.018129 -0.086260 6 6 0 1.722321 2.018129 -0.086260 7 1 0 2.369923 1.163872 -0.096832 8 1 0 2.205262 2.974441 -0.151712 9 1 0 -0.173184 2.825482 0.002590 10 1 0 -1.011203 0.689005 0.990760 11 1 0 -1.096571 0.633122 -0.756228 12 1 0 1.096571 -0.633122 -0.756228 13 1 0 1.011203 -0.689005 0.990760 14 1 0 0.173184 -2.825482 0.002590 15 1 0 -2.205262 -2.974441 -0.151712 16 1 0 -2.369923 -1.163872 -0.096832 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2416029 1.6726740 1.4864698 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9533482482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688652480 A.U. after 11 cycles Convg = 0.3422D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003890172 -0.002750895 -0.000330191 2 6 -0.003892263 0.002748875 -0.000322284 3 6 0.000113295 -0.000199587 -0.000901299 4 6 -0.000119072 0.000194005 -0.000901773 5 6 0.000886892 0.000418345 0.000596688 6 6 -0.000883042 -0.000414625 0.000604937 7 1 0.000277535 -0.000196560 0.000125583 8 1 -0.000066743 0.000064488 0.000110209 9 1 -0.000182676 0.000012674 0.000491199 10 1 -0.001593852 0.000027579 -0.000385013 11 1 -0.000622392 0.001142479 0.000288753 12 1 0.000624252 -0.001140682 0.000291828 13 1 0.001591352 -0.000029994 -0.000395040 14 1 0.000185820 -0.000009636 0.000490087 15 1 0.000067449 -0.000063806 0.000110176 16 1 -0.000276728 0.000197339 0.000126140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892263 RMS 0.001115887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002367028 RMS 0.000576558 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= -1.19D-03 DEPred=-9.30D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0398D+00 Trust test= 1.28D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00649 0.00655 0.01717 0.01745 Eigenvalues --- 0.03198 0.03199 0.03199 0.03210 0.03860 Eigenvalues --- 0.03863 0.05335 0.05394 0.09390 0.09663 Eigenvalues --- 0.13033 0.13033 0.15896 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16165 0.21867 0.22000 Eigenvalues --- 0.22018 0.25244 0.28111 0.31464 0.34230 Eigenvalues --- 0.35175 0.35416 0.35559 0.35883 0.36356 Eigenvalues --- 0.36358 0.36657 0.36802 0.36805 0.37339 Eigenvalues --- 0.62915 0.630841000.000001000.000001000.00000 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=-8.15807871D-04 EMin= 2.95903746D-03 Quartic linear search produced a step of -0.14894. Iteration 1 RMS(Cart)= 0.11166483 RMS(Int)= 0.00254637 Iteration 2 RMS(Cart)= 0.00596343 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00002454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002454 ClnCor: largest displacement from symmetrization is 1.99D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91449 -0.00237 0.00179 -0.01323 -0.01145 2.90305 R2 2.86407 -0.00100 0.00239 -0.00768 -0.00530 2.85877 R3 2.05158 0.00055 -0.00029 0.00232 0.00203 2.05362 R4 2.05213 0.00004 -0.00043 0.00109 0.00065 2.05279 R5 2.86407 -0.00100 0.00239 -0.00768 -0.00530 2.85877 R6 2.05213 0.00004 -0.00043 0.00109 0.00065 2.05279 R7 2.05158 0.00055 -0.00029 0.00232 0.00203 2.05362 R8 2.48888 -0.00083 0.00044 -0.00208 -0.00164 2.48724 R9 2.03468 0.00013 -0.00010 0.00049 0.00039 2.03507 R10 2.48888 -0.00083 0.00044 -0.00208 -0.00164 2.48724 R11 2.03468 0.00013 -0.00010 0.00049 0.00039 2.03507 R12 2.02831 0.00003 -0.00006 0.00023 0.00016 2.02847 R13 2.02585 0.00033 -0.00061 0.00192 0.00131 2.02716 R14 2.02585 0.00033 -0.00061 0.00192 0.00131 2.02716 R15 2.02831 0.00003 -0.00006 0.00023 0.00016 2.02847 A1 2.00214 -0.00032 0.00661 -0.01061 -0.00399 1.99815 A2 1.90037 0.00068 -0.00133 0.00766 0.00631 1.90669 A3 1.89866 0.00089 -0.00114 0.01172 0.01058 1.90924 A4 1.89436 -0.00037 -0.00191 -0.00282 -0.00472 1.88964 A5 1.89013 -0.00018 -0.00163 0.00209 0.00048 1.89061 A6 1.87420 -0.00075 -0.00111 -0.00821 -0.00933 1.86487 A7 2.00214 -0.00032 0.00661 -0.01061 -0.00399 1.99815 A8 1.89866 0.00089 -0.00114 0.01172 0.01058 1.90924 A9 1.90037 0.00068 -0.00133 0.00766 0.00631 1.90669 A10 1.89013 -0.00018 -0.00163 0.00209 0.00048 1.89061 A11 1.89436 -0.00037 -0.00191 -0.00282 -0.00472 1.88964 A12 1.87420 -0.00075 -0.00111 -0.00821 -0.00933 1.86487 A13 2.22163 -0.00038 0.00339 -0.00583 -0.00251 2.21912 A14 1.99106 0.00003 -0.00065 -0.00079 -0.00151 1.98955 A15 2.07039 0.00036 -0.00272 0.00689 0.00410 2.07449 A16 2.22163 -0.00038 0.00339 -0.00583 -0.00251 2.21912 A17 1.99106 0.00003 -0.00065 -0.00079 -0.00151 1.98955 A18 2.07039 0.00036 -0.00272 0.00689 0.00410 2.07449 A19 2.11431 -0.00015 -0.00068 -0.00034 -0.00102 2.11329 A20 2.14518 0.00012 0.00143 -0.00100 0.00042 2.14561 A21 2.02369 0.00003 -0.00075 0.00134 0.00059 2.02428 A22 2.14518 0.00012 0.00143 -0.00100 0.00042 2.14561 A23 2.11431 -0.00015 -0.00068 -0.00034 -0.00102 2.11329 A24 2.02369 0.00003 -0.00075 0.00134 0.00059 2.02428 D1 -3.01869 -0.00087 -0.01662 -0.12944 -0.14607 3.11843 D2 -0.89919 -0.00065 -0.01504 -0.12519 -0.14024 -1.03943 D3 1.13823 -0.00068 -0.01770 -0.12425 -0.14194 0.99629 D4 1.13823 -0.00068 -0.01770 -0.12425 -0.14194 0.99629 D5 -3.02546 -0.00046 -0.01613 -0.11999 -0.13612 3.12161 D6 -0.98803 -0.00049 -0.01878 -0.11906 -0.13782 -1.12585 D7 -0.89919 -0.00065 -0.01504 -0.12519 -0.14024 -1.03943 D8 1.22031 -0.00042 -0.01347 -0.12093 -0.13442 1.08589 D9 -3.02546 -0.00046 -0.01613 -0.11999 -0.13612 3.12161 D10 0.01592 -0.00026 -0.00276 -0.02121 -0.02395 -0.00803 D11 -3.14154 0.00025 -0.00034 -0.00049 -0.00085 3.14080 D12 2.14546 0.00013 -0.00140 -0.02066 -0.02203 2.12342 D13 -1.01200 0.00063 0.00101 0.00006 0.00107 -1.01093 D14 -2.10824 -0.00106 -0.00455 -0.03075 -0.03528 -2.14352 D15 1.01749 -0.00055 -0.00213 -0.01003 -0.01218 1.00531 D16 0.01592 -0.00026 -0.00276 -0.02121 -0.02395 -0.00803 D17 -3.14154 0.00025 -0.00034 -0.00049 -0.00085 3.14080 D18 -2.10824 -0.00106 -0.00455 -0.03075 -0.03528 -2.14352 D19 1.01749 -0.00055 -0.00213 -0.01003 -0.01218 1.00531 D20 2.14546 0.00013 -0.00140 -0.02066 -0.02203 2.12342 D21 -1.01200 0.00063 0.00101 0.00006 0.00107 -1.01093 D22 -0.01236 0.00015 0.00090 0.00969 0.01062 -0.00173 D23 3.12992 0.00036 0.00155 0.01301 0.01458 -3.13868 D24 -3.13745 -0.00037 -0.00161 -0.01179 -0.01343 3.13231 D25 0.00483 -0.00017 -0.00096 -0.00848 -0.00947 -0.00463 D26 3.12992 0.00036 0.00155 0.01301 0.01458 -3.13868 D27 -0.01236 0.00015 0.00090 0.00969 0.01062 -0.00173 D28 0.00483 -0.00017 -0.00096 -0.00848 -0.00947 -0.00463 D29 -3.13745 -0.00037 -0.00161 -0.01179 -0.01343 3.13231 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.342133 0.001800 NO RMS Displacement 0.111758 0.001200 NO Predicted change in Energy=-5.951076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500857 0.582339 -0.364512 2 6 0 0.500500 -0.582683 -0.364113 3 6 0 0.134493 1.955216 -0.354854 4 6 0 -0.134747 -1.955462 -0.341884 5 6 0 -1.420429 -2.235937 -0.315058 6 6 0 1.420315 2.235826 -0.338004 7 1 0 2.181997 1.480534 -0.327458 8 1 0 1.765679 3.252139 -0.329785 9 1 0 -0.574461 2.765849 -0.355984 10 1 0 -1.146788 0.499772 0.505506 11 1 0 -1.140242 0.508069 -1.239549 12 1 0 1.134264 -0.513846 -1.243672 13 1 0 1.151991 -0.494744 0.501220 14 1 0 0.574201 -2.766100 -0.342538 15 1 0 -1.765713 -3.252172 -0.298333 16 1 0 -2.182044 -1.480578 -0.304308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536227 0.000000 3 C 1.512797 2.564173 0.000000 4 C 2.564173 1.512797 3.919957 0.000000 5 C 2.964918 2.534881 4.470473 1.316193 0.000000 6 C 2.534881 2.964918 1.316193 4.470473 5.297831 7 H 2.829458 2.661887 2.101987 4.144102 5.175885 8 H 3.502316 4.038281 2.084083 5.543543 6.345902 9 H 2.184767 3.516856 1.076913 4.741764 5.072987 10 H 1.086727 2.154415 2.121372 2.787557 2.869200 11 H 1.086287 2.155960 2.121761 2.808168 2.909082 12 H 2.155960 1.086287 2.808168 2.121761 3.217822 13 H 2.154415 1.086727 2.787557 2.121372 3.211761 14 H 3.516856 2.184767 4.741764 1.076913 2.064068 15 H 4.038281 3.502316 5.543543 2.084083 1.073422 16 H 2.661887 2.829458 4.144102 2.101987 1.072725 6 7 8 9 10 6 C 0.000000 7 H 1.072725 0.000000 8 H 1.073422 1.819866 0.000000 9 H 2.064068 3.041531 2.390276 0.000000 10 H 3.211761 3.568828 4.093372 2.490949 0.000000 11 H 3.217822 3.579787 4.099020 2.489651 1.745087 12 H 2.909082 2.432025 3.926387 3.803174 3.047990 13 H 2.869200 2.376835 3.886684 3.787731 2.504689 14 H 5.072987 4.540830 6.135062 5.649962 3.787731 15 H 6.345902 6.163098 7.401201 6.135062 3.886684 16 H 5.175885 5.273858 6.163098 4.540830 2.376835 11 12 13 14 15 11 H 0.000000 12 H 2.493533 0.000000 13 H 3.047990 1.745087 0.000000 14 H 3.803174 2.489651 2.490949 0.000000 15 H 3.926387 4.099020 4.093372 2.390276 0.000000 16 H 2.432025 3.579787 3.568828 3.041531 1.819866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412392 0.648021 0.018542 2 6 0 -0.412392 -0.648021 0.018542 3 6 0 -0.412392 1.916103 0.002598 4 6 0 0.412392 -1.916103 0.002598 5 6 0 1.725034 -2.010227 -0.019240 6 6 0 -1.725034 2.010227 -0.019240 7 1 0 -2.371053 1.153907 -0.029888 8 1 0 -2.211909 2.966800 -0.031712 9 1 0 0.173573 2.819643 0.003490 10 1 0 1.066634 0.656246 -0.849142 11 1 0 1.052666 0.668073 0.895849 12 1 0 -1.052666 -0.668073 0.895849 13 1 0 -1.066634 -0.656246 -0.849142 14 1 0 -0.173573 -2.819643 0.003490 15 1 0 2.211909 -2.966800 -0.031712 16 1 0 2.371053 -1.153907 -0.029888 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3336577 1.6826281 1.4918601 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3384445138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689030273 A.U. after 12 cycles Convg = 0.5553D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001965090 -0.000253405 0.000280149 2 6 -0.001963259 0.000255174 0.000291160 3 6 -0.000841214 0.000749577 0.000488201 4 6 0.000844340 -0.000746557 0.000487433 5 6 -0.000346035 -0.000251674 0.000209679 6 6 0.000347367 0.000252961 0.000205895 7 1 -0.000130571 0.000188664 -0.000369484 8 1 0.000101895 -0.000036900 0.000003712 9 1 0.000342859 0.000267220 -0.000415845 10 1 -0.000001027 -0.000015508 -0.000146944 11 1 -0.000208406 -0.000402926 -0.000053055 12 1 0.000208054 0.000402586 -0.000056884 13 1 0.000000086 0.000014598 -0.000147041 14 1 -0.000345511 -0.000269783 -0.000411977 15 1 -0.000101870 0.000036924 0.000004136 16 1 0.000128204 -0.000190951 -0.000369137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965090 RMS 0.000521712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001506472 RMS 0.000424617 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= -3.78D-04 DEPred=-5.95D-04 R= 6.35D-01 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 8.4853D-01 1.2798D+00 Trust test= 6.35D-01 RLast= 4.27D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00433 0.00649 0.00676 0.01721 0.01833 Eigenvalues --- 0.03195 0.03199 0.03199 0.03268 0.03859 Eigenvalues --- 0.03880 0.05297 0.05299 0.09205 0.09672 Eigenvalues --- 0.13025 0.13034 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16295 0.21989 0.22000 Eigenvalues --- 0.22087 0.24969 0.26712 0.31464 0.34707 Eigenvalues --- 0.35175 0.35331 0.35559 0.35657 0.36354 Eigenvalues --- 0.36356 0.36657 0.36803 0.36805 0.37109 Eigenvalues --- 0.62915 0.630031000.000001000.000001000.00000 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=-2.66140566D-05. DIIS coeffs: 0.80437 0.19563 Iteration 1 RMS(Cart)= 0.02026495 RMS(Int)= 0.00008916 Iteration 2 RMS(Cart)= 0.00021056 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000332 ClnCor: largest displacement from symmetrization is 1.13D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90305 -0.00046 0.00224 -0.00393 -0.00169 2.90136 R2 2.85877 0.00121 0.00104 0.00161 0.00265 2.86142 R3 2.05362 -0.00012 -0.00040 0.00022 -0.00018 2.05344 R4 2.05279 0.00019 -0.00013 0.00059 0.00047 2.05325 R5 2.85877 0.00121 0.00104 0.00161 0.00265 2.86142 R6 2.05279 0.00019 -0.00013 0.00059 0.00047 2.05325 R7 2.05362 -0.00012 -0.00040 0.00022 -0.00018 2.05344 R8 2.48724 0.00040 0.00032 0.00009 0.00041 2.48765 R9 2.03507 -0.00002 -0.00008 0.00004 -0.00003 2.03504 R10 2.48724 0.00040 0.00032 0.00009 0.00041 2.48765 R11 2.03507 -0.00002 -0.00008 0.00004 -0.00003 2.03504 R12 2.02847 0.00000 -0.00003 0.00004 0.00000 2.02848 R13 2.02716 -0.00023 -0.00026 -0.00015 -0.00040 2.02675 R14 2.02716 -0.00023 -0.00026 -0.00015 -0.00040 2.02675 R15 2.02847 0.00000 -0.00003 0.00004 0.00000 2.02848 A1 1.99815 0.00151 0.00078 0.00470 0.00548 2.00363 A2 1.90669 -0.00040 -0.00123 0.00067 -0.00057 1.90612 A3 1.90924 -0.00064 -0.00207 -0.00093 -0.00300 1.90624 A4 1.88964 -0.00036 0.00092 -0.00050 0.00042 1.89006 A5 1.89061 -0.00031 -0.00009 -0.00036 -0.00045 1.89016 A6 1.86487 0.00013 0.00183 -0.00420 -0.00238 1.86249 A7 1.99815 0.00151 0.00078 0.00470 0.00548 2.00363 A8 1.90924 -0.00064 -0.00207 -0.00093 -0.00300 1.90624 A9 1.90669 -0.00040 -0.00123 0.00067 -0.00057 1.90612 A10 1.89061 -0.00031 -0.00009 -0.00036 -0.00045 1.89016 A11 1.88964 -0.00036 0.00092 -0.00050 0.00042 1.89006 A12 1.86487 0.00013 0.00183 -0.00420 -0.00238 1.86249 A13 2.21912 0.00016 0.00049 -0.00021 0.00028 2.21940 A14 1.98955 0.00036 0.00030 0.00151 0.00181 1.99136 A15 2.07449 -0.00051 -0.00080 -0.00127 -0.00207 2.07242 A16 2.21912 0.00016 0.00049 -0.00021 0.00028 2.21940 A17 1.98955 0.00036 0.00030 0.00151 0.00181 1.99136 A18 2.07449 -0.00051 -0.00080 -0.00127 -0.00207 2.07242 A19 2.11329 0.00012 0.00020 0.00039 0.00059 2.11387 A20 2.14561 -0.00002 -0.00008 -0.00008 -0.00017 2.14544 A21 2.02428 -0.00010 -0.00012 -0.00029 -0.00041 2.02387 A22 2.14561 -0.00002 -0.00008 -0.00008 -0.00017 2.14544 A23 2.11329 0.00012 0.00020 0.00039 0.00059 2.11387 A24 2.02428 -0.00010 -0.00012 -0.00029 -0.00041 2.02387 D1 3.11843 0.00020 0.02858 -0.00593 0.02265 3.14108 D2 -1.03943 0.00036 0.02744 -0.00383 0.02361 -1.01583 D3 0.99629 -0.00007 0.02777 -0.00903 0.01874 1.01503 D4 0.99629 -0.00007 0.02777 -0.00903 0.01874 1.01503 D5 3.12161 0.00009 0.02663 -0.00693 0.01969 3.14131 D6 -1.12585 -0.00035 0.02696 -0.01213 0.01483 -1.11102 D7 -1.03943 0.00036 0.02744 -0.00383 0.02361 -1.01583 D8 1.08589 0.00052 0.02630 -0.00173 0.02456 1.11045 D9 3.12161 0.00009 0.02663 -0.00693 0.01969 3.14131 D10 -0.00803 0.00006 0.00469 0.00246 0.00715 -0.00089 D11 3.14080 -0.00016 0.00017 -0.00212 -0.00195 3.13884 D12 2.12342 0.00030 0.00431 0.00613 0.01045 2.13387 D13 -1.01093 0.00007 -0.00021 0.00155 0.00135 -1.00959 D14 -2.14352 0.00010 0.00690 0.00073 0.00763 -2.13588 D15 1.00531 -0.00012 0.00238 -0.00384 -0.00147 1.00385 D16 -0.00803 0.00006 0.00469 0.00246 0.00715 -0.00089 D17 3.14080 -0.00016 0.00017 -0.00212 -0.00195 3.13884 D18 -2.14352 0.00010 0.00690 0.00073 0.00763 -2.13588 D19 1.00531 -0.00012 0.00238 -0.00384 -0.00147 1.00385 D20 2.12342 0.00030 0.00431 0.00613 0.01045 2.13387 D21 -1.01093 0.00007 -0.00021 0.00155 0.00135 -1.00959 D22 -0.00173 0.00020 -0.00208 0.00480 0.00272 0.00099 D23 -3.13868 -0.00012 -0.00285 -0.00177 -0.00462 3.13989 D24 3.13231 0.00043 0.00263 0.00958 0.01221 -3.13866 D25 -0.00463 0.00012 0.00185 0.00302 0.00487 0.00024 D26 -3.13868 -0.00012 -0.00285 -0.00177 -0.00462 3.13989 D27 -0.00173 0.00020 -0.00208 0.00480 0.00272 0.00099 D28 -0.00463 0.00012 0.00185 0.00302 0.00487 0.00024 D29 3.13231 0.00043 0.00263 0.00958 0.01221 -3.13866 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.057751 0.001800 NO RMS Displacement 0.020252 0.001200 NO Predicted change in Energy=-4.274076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497946 0.584248 -0.344959 2 6 0 0.497714 -0.584471 -0.344530 3 6 0 0.136511 1.959102 -0.350896 4 6 0 -0.136740 -1.959323 -0.337889 5 6 0 -1.422475 -2.241774 -0.331668 6 6 0 1.422254 2.241561 -0.354663 7 1 0 2.184793 1.487362 -0.354742 8 1 0 1.766852 3.258153 -0.360345 9 1 0 -0.571861 2.770215 -0.353846 10 1 0 -1.138971 0.508213 0.529156 11 1 0 -1.144376 0.503096 -1.214498 12 1 0 1.138558 -0.508718 -1.218680 13 1 0 1.144327 -0.503038 0.524971 14 1 0 0.571615 -2.770453 -0.340356 15 1 0 -1.767083 -3.258376 -0.328848 16 1 0 -2.185014 -1.487576 -0.331531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535332 0.000000 3 C 1.514197 2.569100 0.000000 4 C 2.569100 1.514197 3.927963 0.000000 5 C 2.973438 2.536523 4.480867 1.316409 0.000000 6 C 2.536523 2.973438 1.316409 4.480867 5.309737 7 H 2.830688 2.671859 2.101907 4.155651 5.188389 8 H 3.504185 4.046817 2.084619 5.553938 6.357817 9 H 2.187234 3.521079 1.076895 4.749538 5.083707 10 H 1.086633 2.153143 2.122834 2.800887 2.895483 11 H 1.086534 2.153162 2.122836 2.801300 2.896730 12 H 2.153162 1.086534 2.801300 2.122836 3.217012 13 H 2.153143 1.086633 2.800887 2.122834 3.216443 14 H 3.521079 2.187234 4.749538 1.076895 2.063000 15 H 4.046817 3.504185 5.553938 2.084619 1.073425 16 H 2.671859 2.830688 4.155651 2.101907 1.072512 6 7 8 9 10 6 C 0.000000 7 H 1.072512 0.000000 8 H 1.073425 1.819452 0.000000 9 H 2.063000 3.040535 2.389080 0.000000 10 H 3.216443 3.575950 4.098438 2.493584 0.000000 11 H 3.217012 3.576496 4.098190 2.491650 1.743670 12 H 2.896730 2.413573 3.914181 3.798009 3.045689 13 H 2.895483 2.412086 3.913807 3.798921 2.497218 14 H 5.083707 4.553190 6.145981 5.657448 3.798921 15 H 6.357817 6.175761 7.413153 6.145981 3.913807 16 H 5.188389 5.286398 6.175761 4.553190 2.412086 11 12 13 14 15 11 H 0.000000 12 H 2.497113 0.000000 13 H 3.045689 1.743670 0.000000 14 H 3.798009 2.491650 2.493584 0.000000 15 H 3.914181 4.098190 4.098438 2.389080 0.000000 16 H 2.413573 3.576496 3.575950 3.040535 1.819452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410729 0.648547 0.000476 2 6 0 -0.410729 -0.648547 0.000476 3 6 0 -0.410729 1.920553 0.000124 4 6 0 0.410729 -1.920553 0.000124 5 6 0 1.723418 -2.019445 -0.001103 6 6 0 -1.723418 2.019445 -0.001103 7 1 0 -2.372349 1.165531 -0.001132 8 1 0 -2.207530 2.977502 0.000328 9 1 0 0.176561 2.823208 0.002833 10 1 0 1.059227 0.661107 -0.871341 11 1 0 1.059007 0.661360 0.872330 12 1 0 -1.059007 -0.661360 0.872330 13 1 0 -1.059227 -0.661107 -0.871341 14 1 0 -0.176561 -2.823208 0.002833 15 1 0 2.207530 -2.977502 0.000328 16 1 0 2.372349 -1.165531 -0.001132 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3661893 1.6749393 1.4861262 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1477936515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689069111 A.U. after 9 cycles Convg = 0.8217D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328044 -0.000233276 0.000112239 2 6 -0.000327323 0.000233973 0.000112892 3 6 -0.000248977 0.000032081 -0.000157455 4 6 0.000247964 -0.000033060 -0.000158845 5 6 -0.000095414 0.000031490 -0.000186630 6 6 0.000094216 -0.000032646 -0.000187039 7 1 -0.000006416 -0.000028406 0.000111752 8 1 0.000022903 -0.000020650 0.000063538 9 1 0.000032971 -0.000051052 0.000111013 10 1 -0.000090558 0.000015668 0.000025236 11 1 -0.000111916 0.000015463 -0.000078411 12 1 0.000111412 -0.000015950 -0.000079029 13 1 0.000090718 -0.000015513 0.000024752 14 1 -0.000032260 0.000051739 0.000110903 15 1 -0.000022495 0.000021043 0.000063554 16 1 0.000007132 0.000029098 0.000111530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328044 RMS 0.000124114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243656 RMS 0.000086020 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= -3.88D-05 DEPred=-4.27D-05 R= 9.09D-01 SS= 1.41D+00 RLast= 7.01D-02 DXNew= 1.4270D+00 2.1020D-01 Trust test= 9.09D-01 RLast= 7.01D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00430 0.00649 0.00666 0.01718 0.01900 Eigenvalues --- 0.03161 0.03199 0.03199 0.03635 0.03825 Eigenvalues --- 0.03854 0.05151 0.05296 0.09008 0.09718 Eigenvalues --- 0.13059 0.13073 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16309 0.21775 0.21991 Eigenvalues --- 0.22000 0.24179 0.27968 0.31464 0.34721 Eigenvalues --- 0.35175 0.35374 0.35559 0.36318 0.36356 Eigenvalues --- 0.36413 0.36657 0.36805 0.36807 0.39803 Eigenvalues --- 0.62915 0.629301000.000001000.000001000.00000 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=-1.14214103D-06. DIIS coeffs: 0.87537 0.10667 0.01796 Iteration 1 RMS(Cart)= 0.00129788 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 3.61D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90136 -0.00024 0.00042 -0.00150 -0.00108 2.90028 R2 2.86142 -0.00014 -0.00023 0.00004 -0.00019 2.86122 R3 2.05344 0.00007 -0.00001 0.00022 0.00020 2.05364 R4 2.05325 0.00013 -0.00007 0.00042 0.00035 2.05360 R5 2.86142 -0.00014 -0.00023 0.00004 -0.00019 2.86122 R6 2.05325 0.00013 -0.00007 0.00042 0.00035 2.05360 R7 2.05344 0.00007 -0.00001 0.00022 0.00020 2.05364 R8 2.48765 0.00009 -0.00002 0.00016 0.00014 2.48780 R9 2.03504 -0.00006 0.00000 -0.00014 -0.00015 2.03489 R10 2.48765 0.00009 -0.00002 0.00016 0.00014 2.48780 R11 2.03504 -0.00006 0.00000 -0.00014 -0.00015 2.03489 R12 2.02848 -0.00001 0.00000 -0.00003 -0.00003 2.02845 R13 2.02675 0.00002 0.00003 -0.00002 0.00001 2.02676 R14 2.02675 0.00002 0.00003 -0.00002 0.00001 2.02676 R15 2.02848 -0.00001 0.00000 -0.00003 -0.00003 2.02845 A1 2.00363 -0.00017 -0.00061 0.00050 -0.00011 2.00352 A2 1.90612 0.00007 -0.00004 0.00049 0.00045 1.90657 A3 1.90624 0.00008 0.00018 0.00010 0.00029 1.90653 A4 1.89006 0.00005 0.00003 0.00002 0.00006 1.89012 A5 1.89016 0.00003 0.00005 -0.00018 -0.00013 1.89003 A6 1.86249 -0.00005 0.00046 -0.00106 -0.00059 1.86190 A7 2.00363 -0.00017 -0.00061 0.00050 -0.00011 2.00352 A8 1.90624 0.00008 0.00018 0.00010 0.00029 1.90653 A9 1.90612 0.00007 -0.00004 0.00049 0.00045 1.90657 A10 1.89016 0.00003 0.00005 -0.00018 -0.00013 1.89003 A11 1.89006 0.00005 0.00003 0.00002 0.00006 1.89012 A12 1.86249 -0.00005 0.00046 -0.00106 -0.00059 1.86190 A13 2.21940 -0.00024 0.00001 -0.00088 -0.00087 2.21854 A14 1.99136 0.00011 -0.00020 0.00071 0.00051 1.99187 A15 2.07242 0.00013 0.00018 0.00017 0.00036 2.07278 A16 2.21940 -0.00024 0.00001 -0.00088 -0.00087 2.21854 A17 1.99136 0.00011 -0.00020 0.00071 0.00051 1.99187 A18 2.07242 0.00013 0.00018 0.00017 0.00036 2.07278 A19 2.11387 0.00006 -0.00005 0.00037 0.00031 2.11418 A20 2.14544 -0.00005 0.00001 -0.00027 -0.00026 2.14518 A21 2.02387 0.00000 0.00004 -0.00009 -0.00005 2.02382 A22 2.14544 -0.00005 0.00001 -0.00027 -0.00026 2.14518 A23 2.11387 0.00006 -0.00005 0.00037 0.00031 2.11418 A24 2.02387 0.00000 0.00004 -0.00009 -0.00005 2.02382 D1 3.14108 0.00001 -0.00020 0.00242 0.00222 -3.13988 D2 -1.01583 0.00000 -0.00042 0.00261 0.00219 -1.01364 D3 1.01503 0.00002 0.00021 0.00167 0.00189 1.01691 D4 1.01503 0.00002 0.00021 0.00167 0.00189 1.01691 D5 3.14131 0.00000 -0.00001 0.00186 0.00185 -3.14003 D6 -1.11102 0.00002 0.00063 0.00092 0.00155 -1.10947 D7 -1.01583 0.00000 -0.00042 0.00261 0.00219 -1.01364 D8 1.11045 -0.00002 -0.00065 0.00280 0.00215 1.11260 D9 3.14131 0.00000 -0.00001 0.00186 0.00185 -3.14003 D10 -0.00089 -0.00003 -0.00046 -0.00023 -0.00069 -0.00157 D11 3.13884 0.00003 0.00026 0.00175 0.00201 3.14085 D12 2.13387 -0.00001 -0.00091 0.00077 -0.00014 2.13373 D13 -1.00959 0.00005 -0.00019 0.00275 0.00256 -1.00703 D14 -2.13588 -0.00003 -0.00032 -0.00056 -0.00088 -2.13676 D15 1.00385 0.00002 0.00040 0.00142 0.00182 1.00567 D16 -0.00089 -0.00003 -0.00046 -0.00023 -0.00069 -0.00157 D17 3.13884 0.00003 0.00026 0.00175 0.00201 3.14085 D18 -2.13588 -0.00003 -0.00032 -0.00056 -0.00088 -2.13676 D19 1.00385 0.00002 0.00040 0.00142 0.00182 1.00567 D20 2.13387 -0.00001 -0.00091 0.00077 -0.00014 2.13373 D21 -1.00959 0.00005 -0.00019 0.00275 0.00256 -1.00703 D22 0.00099 -0.00006 -0.00053 -0.00028 -0.00081 0.00018 D23 3.13989 0.00009 0.00031 0.00267 0.00298 -3.14032 D24 -3.13866 -0.00013 -0.00128 -0.00234 -0.00362 3.14090 D25 0.00024 0.00003 -0.00044 0.00061 0.00017 0.00041 D26 3.13989 0.00009 0.00031 0.00267 0.00298 -3.14032 D27 0.00099 -0.00006 -0.00053 -0.00028 -0.00081 0.00018 D28 0.00024 0.00003 -0.00044 0.00061 0.00017 0.00041 D29 -3.13866 -0.00013 -0.00128 -0.00234 -0.00362 3.14090 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.003143 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.795752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498052 0.583781 -0.344520 2 6 0 0.497824 -0.584002 -0.344096 3 6 0 0.135817 1.958785 -0.351983 4 6 0 -0.136053 -1.959013 -0.338982 5 6 0 -1.421999 -2.240871 -0.333331 6 6 0 1.421767 2.240647 -0.356317 7 1 0 2.183760 1.485892 -0.355072 8 1 0 1.767163 3.256960 -0.360360 9 1 0 -0.572406 2.769930 -0.352939 10 1 0 -1.138820 0.508259 0.529961 11 1 0 -1.145412 0.501945 -1.213533 12 1 0 1.139600 -0.507560 -1.217729 13 1 0 1.144181 -0.503079 0.525777 14 1 0 0.572165 -2.770162 -0.339455 15 1 0 -1.767393 -3.257183 -0.328869 16 1 0 -2.183983 -1.486107 -0.331877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534760 0.000000 3 C 1.514094 2.568439 0.000000 4 C 2.568439 1.514094 3.927241 0.000000 5 C 2.971946 2.535951 4.479314 1.316485 0.000000 6 C 2.535951 2.971946 1.316485 4.479314 5.307686 7 H 2.829493 2.669637 2.101834 4.153211 5.185627 8 H 3.503903 4.045303 2.084854 5.552393 6.355913 9 H 2.187429 3.520558 1.076818 4.749052 5.082354 10 H 1.086740 2.153047 2.122864 2.801434 2.895372 11 H 1.086718 2.153004 2.122782 2.799992 2.893837 12 H 2.153004 1.086718 2.799992 2.122782 3.216879 13 H 2.153047 1.086740 2.801434 2.122864 3.216095 14 H 3.520558 2.187429 4.749052 1.076818 2.063220 15 H 4.045303 3.503903 5.552393 2.084854 1.073409 16 H 2.669637 2.829493 4.153211 2.101834 1.072515 6 7 8 9 10 6 C 0.000000 7 H 1.072515 0.000000 8 H 1.073409 1.819413 0.000000 9 H 2.063220 3.040593 2.389735 0.000000 10 H 3.216095 3.574715 4.097898 2.493089 0.000000 11 H 3.216879 3.576100 4.098915 2.492532 1.743518 12 H 2.893837 2.410041 3.911589 3.797469 3.045900 13 H 2.895372 2.410939 3.912958 3.798868 2.496982 14 H 5.082354 4.550986 6.144482 5.657106 3.798868 15 H 6.355913 6.173253 7.411351 6.144482 3.912958 16 H 5.185627 5.283038 6.173253 4.550986 2.410939 11 12 13 14 15 11 H 0.000000 12 H 2.498079 0.000000 13 H 3.045900 1.743518 0.000000 14 H 3.797469 2.492532 2.493089 0.000000 15 H 3.911589 4.098915 4.097898 2.389735 0.000000 16 H 2.410041 3.576100 3.574715 3.040593 1.819413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696649 -0.321794 0.000463 2 6 0 -0.696649 0.321794 0.000463 3 6 0 0.696649 -1.835888 -0.000711 4 6 0 -0.696649 1.835888 -0.000711 5 6 0 0.353180 2.630237 -0.000053 6 6 0 -0.353180 -2.630237 -0.000053 7 1 0 -1.361160 -2.263817 0.001297 8 1 0 -0.241367 -3.697807 0.000157 9 1 0 1.679408 -2.276028 -0.001426 10 1 0 1.248351 0.018679 0.872649 11 1 0 1.248880 0.019932 -0.870869 12 1 0 -1.248880 -0.019932 -0.870869 13 1 0 -1.248351 -0.018679 0.872649 14 1 0 -1.679408 2.276028 -0.001426 15 1 0 0.241367 3.697807 0.000157 16 1 0 1.361160 2.263817 0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3628712 1.6761656 1.4870299 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1809242417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689070476 A.U. after 13 cycles Convg = 0.7953D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027307 -0.000010105 -0.000047499 2 6 0.000027002 0.000009810 -0.000047735 3 6 -0.000023702 0.000014898 0.000074885 4 6 0.000024182 -0.000014435 0.000074822 5 6 -0.000016235 0.000003666 0.000073174 6 6 0.000016704 -0.000003213 0.000073090 7 1 -0.000002616 -0.000002678 -0.000024193 8 1 0.000003353 -0.000003843 -0.000048464 9 1 0.000006779 -0.000023835 -0.000017139 10 1 -0.000005550 0.000012975 0.000003923 11 1 -0.000009884 -0.000003800 -0.000014407 12 1 0.000009791 0.000003711 -0.000014494 13 1 0.000005575 -0.000012950 0.000003968 14 1 -0.000006889 0.000023728 -0.000017242 15 1 -0.000003664 0.000003543 -0.000048464 16 1 0.000002460 0.000002528 -0.000024226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074885 RMS 0.000028536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053322 RMS 0.000018621 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= -1.37D-06 DEPred=-1.80D-06 R= 7.61D-01 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.4270D+00 3.2428D-02 Trust test= 7.61D-01 RLast= 1.08D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00462 0.00649 0.00670 0.01718 0.01980 Eigenvalues --- 0.03199 0.03199 0.03264 0.03824 0.03835 Eigenvalues --- 0.04652 0.05128 0.05294 0.08915 0.09720 Eigenvalues --- 0.13059 0.13075 0.15882 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16405 0.21046 0.21989 Eigenvalues --- 0.22000 0.24358 0.27642 0.31464 0.34633 Eigenvalues --- 0.35175 0.35346 0.35559 0.36067 0.36352 Eigenvalues --- 0.36356 0.36657 0.36803 0.36805 0.39164 Eigenvalues --- 0.62894 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.39840933D-08. DIIS coeffs: 0.79639 0.19075 0.01598 -0.00313 Iteration 1 RMS(Cart)= 0.00059512 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 8.88D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90028 0.00001 0.00021 -0.00021 0.00000 2.90027 R2 2.86122 -0.00002 -0.00001 -0.00003 -0.00004 2.86119 R3 2.05364 0.00001 -0.00003 0.00005 0.00002 2.05366 R4 2.05360 0.00002 -0.00007 0.00014 0.00007 2.05367 R5 2.86122 -0.00002 -0.00001 -0.00003 -0.00004 2.86119 R6 2.05360 0.00002 -0.00007 0.00014 0.00007 2.05367 R7 2.05364 0.00001 -0.00003 0.00005 0.00002 2.05366 R8 2.48780 0.00001 -0.00004 0.00008 0.00004 2.48784 R9 2.03489 -0.00002 0.00003 -0.00010 -0.00007 2.03483 R10 2.48780 0.00001 -0.00004 0.00008 0.00004 2.48784 R11 2.03489 -0.00002 0.00003 -0.00010 -0.00007 2.03483 R12 2.02845 0.00000 0.00001 -0.00002 -0.00001 2.02844 R13 2.02676 0.00000 0.00001 -0.00001 -0.00001 2.02675 R14 2.02676 0.00000 0.00001 -0.00001 -0.00001 2.02675 R15 2.02845 0.00000 0.00001 -0.00002 -0.00001 2.02844 A1 2.00352 -0.00004 -0.00006 -0.00008 -0.00014 2.00338 A2 1.90657 0.00002 -0.00006 0.00013 0.00006 1.90663 A3 1.90653 0.00001 0.00001 0.00005 0.00007 1.90660 A4 1.89012 0.00000 -0.00003 -0.00010 -0.00013 1.88999 A5 1.89003 0.00002 0.00003 0.00010 0.00014 1.89016 A6 1.86190 -0.00001 0.00012 -0.00011 0.00001 1.86190 A7 2.00352 -0.00004 -0.00006 -0.00008 -0.00014 2.00338 A8 1.90653 0.00001 0.00001 0.00005 0.00007 1.90660 A9 1.90657 0.00002 -0.00006 0.00013 0.00006 1.90663 A10 1.89003 0.00002 0.00003 0.00010 0.00014 1.89016 A11 1.89012 0.00000 -0.00003 -0.00010 -0.00013 1.88999 A12 1.86190 -0.00001 0.00012 -0.00011 0.00001 1.86190 A13 2.21854 -0.00003 0.00017 -0.00031 -0.00015 2.21839 A14 1.99187 0.00000 -0.00013 0.00017 0.00004 1.99191 A15 2.07278 0.00002 -0.00003 0.00014 0.00011 2.07289 A16 2.21854 -0.00003 0.00017 -0.00031 -0.00015 2.21839 A17 1.99187 0.00000 -0.00013 0.00017 0.00004 1.99191 A18 2.07278 0.00002 -0.00003 0.00014 0.00011 2.07289 A19 2.11418 0.00001 -0.00007 0.00014 0.00007 2.11425 A20 2.14518 -0.00001 0.00006 -0.00011 -0.00006 2.14513 A21 2.02382 0.00000 0.00002 -0.00003 -0.00001 2.02381 A22 2.14518 -0.00001 0.00006 -0.00011 -0.00006 2.14513 A23 2.11418 0.00001 -0.00007 0.00014 0.00007 2.11425 A24 2.02382 0.00000 0.00002 -0.00003 -0.00001 2.02381 D1 -3.13988 -0.00002 -0.00120 -0.00027 -0.00147 -3.14135 D2 -1.01364 -0.00001 -0.00119 -0.00014 -0.00133 -1.01497 D3 1.01691 0.00000 -0.00107 -0.00018 -0.00125 1.01567 D4 1.01691 0.00000 -0.00107 -0.00018 -0.00125 1.01567 D5 -3.14003 0.00000 -0.00106 -0.00006 -0.00111 -3.14114 D6 -1.10947 0.00001 -0.00094 -0.00009 -0.00103 -1.11051 D7 -1.01364 -0.00001 -0.00119 -0.00014 -0.00133 -1.01497 D8 1.11260 -0.00001 -0.00117 -0.00002 -0.00120 1.11141 D9 -3.14003 0.00000 -0.00106 -0.00006 -0.00111 -3.14114 D10 -0.00157 0.00001 -0.00003 0.00068 0.00065 -0.00092 D11 3.14085 -0.00001 -0.00039 0.00023 -0.00015 3.14070 D12 2.13373 0.00001 -0.00017 0.00072 0.00055 2.13428 D13 -1.00703 -0.00001 -0.00054 0.00027 -0.00026 -1.00729 D14 -2.13676 0.00001 -0.00003 0.00059 0.00056 -2.13620 D15 1.00567 -0.00001 -0.00039 0.00014 -0.00025 1.00542 D16 -0.00157 0.00001 -0.00003 0.00068 0.00065 -0.00092 D17 3.14085 -0.00001 -0.00039 0.00023 -0.00015 3.14070 D18 -2.13676 0.00001 -0.00003 0.00059 0.00056 -2.13620 D19 1.00567 -0.00001 -0.00039 0.00014 -0.00025 1.00542 D20 2.13373 0.00001 -0.00017 0.00072 0.00055 2.13428 D21 -1.00703 -0.00001 -0.00054 0.00027 -0.00026 -1.00729 D22 0.00018 0.00001 0.00016 -0.00029 -0.00012 0.00005 D23 -3.14032 -0.00005 -0.00050 -0.00083 -0.00134 3.14153 D24 3.14090 0.00003 0.00054 0.00018 0.00072 -3.14157 D25 0.00041 -0.00003 -0.00013 -0.00037 -0.00050 -0.00009 D26 -3.14032 -0.00005 -0.00050 -0.00083 -0.00134 3.14153 D27 0.00018 0.00001 0.00016 -0.00029 -0.00012 0.00005 D28 0.00041 -0.00003 -0.00013 -0.00037 -0.00050 -0.00009 D29 3.14090 0.00003 0.00054 0.00018 0.00072 -3.14157 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.960100D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5141 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -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) 1.0725 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0725 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.793 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2381 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.2361 -DE/DX = 0.0 ! ! A4 A(3,1,10) 108.2956 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.2905 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.6788 -DE/DX = 0.0 ! ! A7 A(1,2,4) 114.793 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.2361 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.2381 -DE/DX = 0.0 ! ! A10 A(4,2,12) 108.2905 -DE/DX = 0.0 ! ! A11 A(4,2,13) 108.2956 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.6788 -DE/DX = 0.0 ! ! A13 A(1,3,6) 127.1128 -DE/DX = 0.0 ! ! A14 A(1,3,9) 114.1258 -DE/DX = 0.0 ! ! A15 A(6,3,9) 118.7614 -DE/DX = 0.0 ! ! A16 A(2,4,5) 127.1128 -DE/DX = 0.0 ! ! A17 A(2,4,14) 114.1258 -DE/DX = 0.0 ! ! A18 A(5,4,14) 118.7614 -DE/DX = 0.0 ! ! A19 A(4,5,15) 121.1337 -DE/DX = 0.0 ! ! A20 A(4,5,16) 122.91 -DE/DX = 0.0 ! ! A21 A(15,5,16) 115.9563 -DE/DX = 0.0 ! ! A22 A(3,6,7) 122.91 -DE/DX = 0.0 ! ! A23 A(3,6,8) 121.1337 -DE/DX = 0.0 ! ! A24 A(7,6,8) 115.9563 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.9021 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -58.0773 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 58.2649 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 58.2649 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -179.9104 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) -63.5682 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -58.0773 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 63.7475 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -179.9104 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -0.0901 -DE/DX = 0.0 ! ! D11 D(2,1,3,9) 179.9577 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) 122.2537 -DE/DX = 0.0 ! ! D13 D(10,1,3,9) -57.6985 -DE/DX = 0.0 ! ! D14 D(11,1,3,6) -122.4273 -DE/DX = 0.0 ! ! D15 D(11,1,3,9) 57.6205 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -0.0901 -DE/DX = 0.0 ! ! D17 D(1,2,4,14) 179.9577 -DE/DX = 0.0 ! ! D18 D(12,2,4,5) -122.4273 -DE/DX = 0.0 ! ! D19 D(12,2,4,14) 57.6205 -DE/DX = 0.0 ! ! D20 D(13,2,4,5) 122.2537 -DE/DX = 0.0 ! ! D21 D(13,2,4,14) -57.6985 -DE/DX = 0.0 ! ! D22 D(1,3,6,7) 0.0101 -DE/DX = 0.0 ! ! D23 D(1,3,6,8) 180.0732 -DE/DX = -0.0001 ! ! D24 D(9,3,6,7) -180.0397 -DE/DX = 0.0 ! ! D25 D(9,3,6,8) 0.0234 -DE/DX = 0.0 ! ! D26 D(2,4,5,15) 180.0732 -DE/DX = -0.0001 ! ! D27 D(2,4,5,16) 0.0101 -DE/DX = 0.0 ! ! D28 D(14,4,5,15) 0.0234 -DE/DX = 0.0 ! ! D29 D(14,4,5,16) -180.0397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498052 0.583781 -0.344520 2 6 0 0.497824 -0.584002 -0.344096 3 6 0 0.135817 1.958785 -0.351983 4 6 0 -0.136053 -1.959013 -0.338982 5 6 0 -1.421999 -2.240871 -0.333331 6 6 0 1.421767 2.240647 -0.356317 7 1 0 2.183760 1.485892 -0.355072 8 1 0 1.767163 3.256960 -0.360360 9 1 0 -0.572406 2.769930 -0.352939 10 1 0 -1.138820 0.508259 0.529961 11 1 0 -1.145412 0.501945 -1.213533 12 1 0 1.139600 -0.507560 -1.217729 13 1 0 1.144181 -0.503079 0.525777 14 1 0 0.572165 -2.770162 -0.339455 15 1 0 -1.767393 -3.257183 -0.328869 16 1 0 -2.183983 -1.486107 -0.331877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534760 0.000000 3 C 1.514094 2.568439 0.000000 4 C 2.568439 1.514094 3.927241 0.000000 5 C 2.971946 2.535951 4.479314 1.316485 0.000000 6 C 2.535951 2.971946 1.316485 4.479314 5.307686 7 H 2.829493 2.669637 2.101834 4.153211 5.185627 8 H 3.503903 4.045303 2.084854 5.552393 6.355913 9 H 2.187429 3.520558 1.076818 4.749052 5.082354 10 H 1.086740 2.153047 2.122864 2.801434 2.895372 11 H 1.086718 2.153004 2.122782 2.799992 2.893837 12 H 2.153004 1.086718 2.799992 2.122782 3.216879 13 H 2.153047 1.086740 2.801434 2.122864 3.216095 14 H 3.520558 2.187429 4.749052 1.076818 2.063220 15 H 4.045303 3.503903 5.552393 2.084854 1.073409 16 H 2.669637 2.829493 4.153211 2.101834 1.072515 6 7 8 9 10 6 C 0.000000 7 H 1.072515 0.000000 8 H 1.073409 1.819413 0.000000 9 H 2.063220 3.040593 2.389735 0.000000 10 H 3.216095 3.574715 4.097898 2.493089 0.000000 11 H 3.216879 3.576100 4.098915 2.492532 1.743518 12 H 2.893837 2.410041 3.911589 3.797469 3.045900 13 H 2.895372 2.410939 3.912958 3.798868 2.496982 14 H 5.082354 4.550986 6.144482 5.657106 3.798868 15 H 6.355913 6.173253 7.411351 6.144482 3.912958 16 H 5.185627 5.283038 6.173253 4.550986 2.410939 11 12 13 14 15 11 H 0.000000 12 H 2.498079 0.000000 13 H 3.045900 1.743518 0.000000 14 H 3.797469 2.492532 2.493089 0.000000 15 H 3.911589 4.098915 4.097898 2.389735 0.000000 16 H 2.410041 3.576100 3.574715 3.040593 1.819413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696649 -0.321794 0.000463 2 6 0 -0.696649 0.321794 0.000463 3 6 0 0.696649 -1.835888 -0.000711 4 6 0 -0.696649 1.835888 -0.000711 5 6 0 0.353180 2.630237 -0.000053 6 6 0 -0.353180 -2.630237 -0.000053 7 1 0 -1.361160 -2.263817 0.001297 8 1 0 -0.241367 -3.697807 0.000157 9 1 0 1.679408 -2.276028 -0.001426 10 1 0 1.248351 0.018679 0.872649 11 1 0 1.248880 0.019932 -0.870869 12 1 0 -1.248880 -0.019932 -0.870869 13 1 0 -1.248351 -0.018679 0.872649 14 1 0 -1.679408 2.276028 -0.001426 15 1 0 0.241367 3.697807 0.000157 16 1 0 1.361160 2.263817 0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3628712 1.6761656 1.4870299 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17440 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15611 -1.10122 -1.05054 -0.97106 -0.88852 Alpha occ. eigenvalues -- -0.76700 -0.72463 -0.66167 -0.62847 -0.62775 Alpha occ. eigenvalues -- -0.57909 -0.57492 -0.51286 -0.49861 -0.48696 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35812 Alpha virt. eigenvalues -- 0.19333 0.19657 0.27678 0.28662 0.30994 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52210 0.52838 Alpha virt. eigenvalues -- 0.58769 0.63458 0.89155 0.89312 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98935 0.99536 1.06350 1.08495 Alpha virt. eigenvalues -- 1.08908 1.09257 1.11362 1.12396 1.12934 Alpha virt. eigenvalues -- 1.19937 1.26701 1.27501 1.32669 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39649 1.39909 1.43165 1.46117 Alpha virt. eigenvalues -- 1.48547 1.51027 1.51810 1.63344 1.65234 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00387 2.02911 2.21542 Alpha virt. eigenvalues -- 2.71087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433060 0.253773 0.277209 -0.068917 -0.005767 -0.070109 2 C 0.253773 5.433060 -0.068917 0.277209 -0.070109 -0.005767 3 C 0.277209 -0.068917 5.232669 0.003222 0.000025 0.547277 4 C -0.068917 0.277209 0.003222 5.232669 0.547277 0.000025 5 C -0.005767 -0.070109 0.000025 0.547277 5.208946 -0.000006 6 C -0.070109 -0.005767 0.547277 0.000025 -0.000006 5.208946 7 H -0.002791 0.000773 -0.051203 0.000024 -0.000001 0.399100 8 H 0.002532 0.000057 -0.051221 0.000000 0.000000 0.397394 9 H -0.042501 0.002376 0.404361 -0.000038 0.000003 -0.044742 10 H 0.384245 -0.043987 -0.048082 -0.000248 0.000899 0.000954 11 H 0.384250 -0.044016 -0.048088 -0.000256 0.000899 0.000972 12 H -0.044016 0.384250 -0.000256 -0.048088 0.000972 0.000899 13 H -0.043987 0.384245 -0.000248 -0.048082 0.000954 0.000899 14 H 0.002376 -0.042501 -0.000038 0.404361 -0.044742 0.000003 15 H 0.000057 0.002532 0.000000 -0.051221 0.397394 0.000000 16 H 0.000773 -0.002791 0.000024 -0.051203 0.399100 -0.000001 7 8 9 10 11 12 1 C -0.002791 0.002532 -0.042501 0.384245 0.384250 -0.044016 2 C 0.000773 0.000057 0.002376 -0.043987 -0.044016 0.384250 3 C -0.051203 -0.051221 0.404361 -0.048082 -0.048088 -0.000256 4 C 0.000024 0.000000 -0.000038 -0.000248 -0.000256 -0.048088 5 C -0.000001 0.000000 0.000003 0.000899 0.000899 0.000972 6 C 0.399100 0.397394 -0.044742 0.000954 0.000972 0.000899 7 H 0.465835 -0.022282 0.002247 0.000052 0.000052 0.000415 8 H -0.022282 0.465049 -0.002739 -0.000051 -0.000051 -0.000017 9 H 0.002247 -0.002739 0.462482 -0.000709 -0.000720 -0.000004 10 H 0.000052 -0.000051 -0.000709 0.508625 -0.029544 0.003390 11 H 0.000052 -0.000051 -0.000720 -0.029544 0.508642 -0.002961 12 H 0.000415 -0.000017 -0.000004 0.003390 -0.002961 0.508642 13 H 0.000415 -0.000017 -0.000005 -0.002974 0.003390 -0.029544 14 H 0.000004 0.000000 0.000000 -0.000005 -0.000004 -0.000720 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000017 -0.000051 16 H 0.000000 0.000000 0.000004 0.000415 0.000415 0.000052 13 14 15 16 1 C -0.043987 0.002376 0.000057 0.000773 2 C 0.384245 -0.042501 0.002532 -0.002791 3 C -0.000248 -0.000038 0.000000 0.000024 4 C -0.048082 0.404361 -0.051221 -0.051203 5 C 0.000954 -0.044742 0.397394 0.399100 6 C 0.000899 0.000003 0.000000 -0.000001 7 H 0.000415 0.000004 0.000000 0.000000 8 H -0.000017 0.000000 0.000000 0.000000 9 H -0.000005 0.000000 0.000000 0.000004 10 H -0.002974 -0.000005 -0.000017 0.000415 11 H 0.003390 -0.000004 -0.000017 0.000415 12 H -0.029544 -0.000720 -0.000051 0.000052 13 H 0.508625 -0.000709 -0.000051 0.000052 14 H -0.000709 0.462482 -0.002739 0.002247 15 H -0.000051 -0.002739 0.465049 -0.022282 16 H 0.000052 0.002247 -0.022282 0.465835 Mulliken atomic charges: 1 1 C -0.460185 2 C -0.460185 3 C -0.196734 4 C -0.196734 5 C -0.435844 6 C -0.435844 7 H 0.207360 8 H 0.211346 9 H 0.219984 10 H 0.227037 11 H 0.227036 12 H 0.227036 13 H 0.227037 14 H 0.219984 15 H 0.211346 16 H 0.207360 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006112 2 C -0.006112 3 C 0.023250 4 C 0.023250 5 C -0.017138 6 C -0.017138 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0029 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9087 YY= -38.3414 ZZ= -42.4110 XY= -0.2811 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9783 YY= 0.5457 ZZ= -3.5240 XY= -0.2811 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0105 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0014 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0138 XYZ= 0.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1632 YYYY= -837.1353 ZZZZ= -56.6997 XXXY= 12.1059 XXXZ= 0.0000 YYYX= 15.1085 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.6156 XXZZ= -37.9915 YYZZ= -184.3582 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4602 N-N= 2.171809242417D+02 E-N=-9.725078684786D+02 KE= 2.312755358115D+02 Symmetry A KE= 1.169602536661D+02 Symmetry B KE= 1.143152821455D+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,-0.4980522766 ,0.58378141,-0.3445202686|C,0.4978239747,-0.5840020619,-0.3440955634|C ,0.135817466,1.958785075,-0.3519826759|C,-0.1360532943,-1.9590129997,- 0.3389823027|C,-1.421998728,-2.2408709078,-0.3333311714|C,1.4217671189 ,2.24064706,-0.3563169187|H,2.1837595932,1.4858919424,-0.3550717503|H, 1.7671626958,3.2569600833,-0.3603604997|H,-0.5724056679,2.76992992,-0. 352939431|H,-1.1388203858,0.5082589191,0.5299605277|H,-1.1454117279,0. 5019446678,-1.2135332548|H,1.1396001423,-0.5075604728,-1.217728848|H,1 .1441808372,-0.5030791327,0.5257770511|H,0.5721652609,-2.7701622693,-0 .3394546627|H,-1.7673929626,-3.2571826339,-0.3288686101|H,-2.183982553 ,-1.4861074322,-0.3318767189||Version=IA32W-G09RevA.02|State=1-A|HF=-2 31.6890705|RMSD=7.953e-009|RMSF=2.854e-005|Dipole=0.0000037,0.0000035, 0.0011442|Quadrupole=1.7383478,0.8815974,-2.6199452,-0.8234076,-0.0114 145,-0.0082027|PG=C02 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:28:58 2010.