Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=H:\Y3C Physical\part1\lkbgauche4attempt.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.49472 0.26115 1.4917 H -1.91397 0.28564 2.41018 H -3.37908 0.86956 1.64939 C -2.89477 -1.16207 1.1928 C -2.55505 -1.90702 2.22265 H -3.36505 -1.31711 0.23658 H -2.73795 -2.96444 2.2414 H -2.08155 -1.49024 3.09262 C -2.41589 1.7669 -1.94798 H -3.01647 1.60303 -2.82227 H -1.84775 2.67872 -1.92467 C -2.37523 0.89785 -0.96102 C -1.63791 0.87588 0.35459 H -3.00012 0.04218 -1.15308 H -1.37386 1.89222 0.63533 H -0.71427 0.31588 0.25267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,13) 1.5508 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4615 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2943 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.389 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9836 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5498 estimate D2E/DX2 ! ! A6 A(4,1,13) 112.0405 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.1 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.3201 estimate D2E/DX2 ! ! A9 A(5,4,6) 136.5799 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8382 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8623 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8382 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8623 estimate D2E/DX2 ! ! A16 A(9,12,13) 132.77 estimate D2E/DX2 ! ! A17 A(9,12,14) 111.9099 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3201 estimate D2E/DX2 ! ! A19 A(1,13,12) 112.0405 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.389 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5498 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2943 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9836 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4615 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 7.5762 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -172.3792 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -110.1726 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 69.8721 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 127.73 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -52.2253 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -179.32 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -58.6399 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 58.3353 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -62.3448 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 58.3353 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 175.3105 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -179.32 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -62.3448 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.8392 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.3267 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.102 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7321 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8392 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1173 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3267 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7169 estimate D2E/DX2 ! ! D24 D(9,12,13,1) 142.52 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 22.3662 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -95.3826 estimate D2E/DX2 ! ! D27 D(14,12,13,1) -37.4353 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -157.5892 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 84.6621 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 -2.494722 0.261154 1.491703 2 1 0 -1.913969 0.285635 2.410182 3 1 0 -3.379076 0.869563 1.649393 4 6 0 -2.894771 -1.162066 1.192802 5 6 0 -2.555054 -1.907020 2.222655 6 1 0 -3.365046 -1.317113 0.236580 7 1 0 -2.737951 -2.964439 2.241401 8 1 0 -2.081545 -1.490245 3.092618 9 6 0 -2.415887 1.766895 -1.947976 10 1 0 -3.016469 1.603031 -2.822268 11 1 0 -1.847749 2.678720 -1.924675 12 6 0 -2.375226 0.897855 -0.961022 13 6 0 -1.637913 0.875882 0.354585 14 1 0 -3.000116 0.042178 -1.153084 15 1 0 -1.373858 1.892216 0.635328 16 1 0 -0.714265 0.315883 0.252674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.288867 2.292137 2.952466 1.315660 0.000000 6 H 2.196299 3.065775 2.603418 1.076828 2.224538 7 H 3.320491 3.357144 3.932059 2.091101 1.073284 8 H 2.408535 1.909856 3.055352 2.092448 1.074592 9 C 3.755644 4.630291 3.830665 4.321183 5.559782 10 H 4.547879 5.507230 4.545901 4.876613 6.163166 11 H 4.234954 4.951992 4.288586 5.056338 6.223314 12 C 2.536835 3.457252 2.796924 3.025253 4.246818 13 C 1.550822 2.156404 2.169842 2.536835 3.474964 14 H 2.701532 3.733076 2.946532 2.639030 3.923399 15 H 2.156403 2.454166 2.468815 3.457252 4.283576 16 H 2.169842 2.468815 3.059183 2.796924 3.494371 6 7 8 9 10 6 H 0.000000 7 H 2.669502 0.000000 8 H 3.135969 1.824469 0.000000 9 C 3.896703 6.327727 6.010685 0.000000 10 H 4.243265 6.824962 6.740053 1.073284 0.000000 11 H 4.789561 7.070636 6.527492 1.074592 1.824469 12 C 2.705564 5.030348 4.713944 1.315660 2.091101 13 C 2.793947 4.417943 3.645845 2.588617 3.538582 14 H 1.977880 4.542136 4.606308 1.986914 2.285324 15 H 3.797845 5.294083 4.240299 2.788367 3.838850 16 H 3.113451 4.337148 3.632745 3.137485 4.051192 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.913637 1.508290 0.000000 14 H 2.979036 1.076828 2.196299 0.000000 15 H 2.719701 2.130687 1.086958 3.043974 0.000000 16 H 3.407144 2.137882 1.084947 2.697440 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749488 0.655431 0.460705 2 1 0 1.391790 1.503631 0.238260 3 1 0 0.533243 0.680736 1.523582 4 6 0 1.471981 -0.621796 0.111945 5 6 0 2.713565 -0.317252 -0.198994 6 1 0 0.878381 -1.518149 0.173186 7 1 0 3.425445 -1.067205 -0.486629 8 1 0 3.071842 0.695607 -0.176556 9 6 0 -2.840867 -0.363212 0.040492 10 1 0 -3.357975 -1.283714 0.233399 11 1 0 -3.451987 0.515827 -0.052084 12 6 0 -1.531560 -0.314575 -0.079143 13 6 0 -0.568300 0.816143 -0.340951 14 1 0 -1.081083 -1.285698 0.037264 15 1 0 -1.031764 1.756510 -0.053920 16 1 0 -0.343736 0.874026 -1.400824 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1505572 1.6330284 1.5040686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2361676172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722826. 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. SCF Done: E(RHF) = -231.665110035 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17481 -11.17181 -11.16796 -11.16347 -11.16048 Alpha occ. eigenvalues -- -11.15692 -1.10728 -1.05558 -0.97505 -0.85783 Alpha occ. eigenvalues -- -0.78717 -0.74039 -0.65481 -0.64201 -0.60980 Alpha occ. eigenvalues -- -0.58065 -0.56027 -0.52871 -0.51939 -0.46638 Alpha occ. eigenvalues -- -0.44713 -0.36857 -0.35595 Alpha virt. eigenvalues -- 0.17754 0.19701 0.26174 0.29593 0.31600 Alpha virt. eigenvalues -- 0.31973 0.33472 0.34299 0.35840 0.38207 Alpha virt. eigenvalues -- 0.39271 0.43837 0.44754 0.48774 0.55438 Alpha virt. eigenvalues -- 0.57517 0.60952 0.85485 0.91471 0.93483 Alpha virt. eigenvalues -- 0.96914 0.99274 1.01625 1.03219 1.05054 Alpha virt. eigenvalues -- 1.09986 1.11598 1.12014 1.12297 1.13118 Alpha virt. eigenvalues -- 1.20359 1.21022 1.25567 1.31131 1.33408 Alpha virt. eigenvalues -- 1.35470 1.37772 1.38695 1.41839 1.43976 Alpha virt. eigenvalues -- 1.44479 1.48979 1.58147 1.63536 1.70933 Alpha virt. eigenvalues -- 1.75983 1.77679 2.01714 2.11314 2.27171 Alpha virt. eigenvalues -- 2.53484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.502021 0.405200 0.377427 0.274508 -0.150984 -0.037032 2 H 0.405200 0.492876 -0.023290 -0.054249 -0.001381 0.001488 3 H 0.377427 -0.023290 0.515838 -0.049866 0.000372 0.000887 4 C 0.274508 -0.054249 -0.049866 5.354763 0.535080 0.391723 5 C -0.150984 -0.001381 0.000372 0.535080 5.209356 -0.011671 6 H -0.037032 0.001488 0.000887 0.391723 -0.011671 0.403684 7 H 0.005636 0.000428 -0.000139 -0.053925 0.391661 -0.001305 8 H -0.011742 0.000443 0.000630 -0.058873 0.416066 0.001210 9 C 0.001091 -0.000018 0.000135 0.000187 -0.000002 0.000046 10 H -0.000059 0.000000 -0.000004 0.000005 0.000000 -0.000011 11 H -0.000038 0.000000 0.000007 0.000000 0.000000 0.000000 12 C -0.082352 0.003722 -0.000257 -0.002896 0.000153 0.000774 13 C 0.245084 -0.040510 -0.046154 -0.092255 0.003660 -0.001190 14 H -0.004501 0.000026 0.000516 0.000214 0.000099 0.003526 15 H -0.038881 -0.001798 -0.001119 0.003743 -0.000100 -0.000026 16 H -0.045175 -0.001202 0.003213 0.000600 0.001002 0.000375 7 8 9 10 11 12 1 C 0.005636 -0.011742 0.001091 -0.000059 -0.000038 -0.082352 2 H 0.000428 0.000443 -0.000018 0.000000 0.000000 0.003722 3 H -0.000139 0.000630 0.000135 -0.000004 0.000007 -0.000257 4 C -0.053925 -0.058873 0.000187 0.000005 0.000000 -0.002896 5 C 0.391661 0.416066 -0.000002 0.000000 0.000000 0.000153 6 H -0.001305 0.001210 0.000046 -0.000011 0.000000 0.000774 7 H 0.481700 -0.023557 0.000000 0.000000 0.000000 0.000005 8 H -0.023557 0.462242 0.000000 0.000000 0.000000 -0.000013 9 C 0.000000 0.000000 5.186519 0.402748 0.395355 0.553569 10 H 0.000000 0.000000 0.402748 0.462137 -0.022027 -0.053595 11 H 0.000000 0.000000 0.395355 -0.022027 0.478326 -0.056078 12 C 0.000005 -0.000013 0.553569 -0.053595 -0.056078 5.289444 13 C -0.000154 0.000576 -0.052422 0.001929 -0.000856 0.249879 14 H -0.000001 0.000000 -0.060022 -0.003036 0.003284 0.397717 15 H 0.000001 -0.000017 0.000188 0.000013 0.001626 -0.051127 16 H -0.000010 0.000060 -0.001067 -0.000049 0.000092 -0.048772 13 14 15 16 1 C 0.245084 -0.004501 -0.038881 -0.045175 2 H -0.040510 0.000026 -0.001798 -0.001202 3 H -0.046154 0.000516 -0.001119 0.003213 4 C -0.092255 0.000214 0.003743 0.000600 5 C 0.003660 0.000099 -0.000100 0.001002 6 H -0.001190 0.003526 -0.000026 0.000375 7 H -0.000154 -0.000001 0.000001 -0.000010 8 H 0.000576 0.000000 -0.000017 0.000060 9 C -0.052422 -0.060022 0.000188 -0.001067 10 H 0.001929 -0.003036 0.000013 -0.000049 11 H -0.000856 0.003284 0.001626 0.000092 12 C 0.249879 0.397717 -0.051127 -0.048772 13 C 5.469743 -0.043356 0.388415 0.383700 14 H -0.043356 0.493487 0.002463 0.000832 15 H 0.388415 0.002463 0.498283 -0.022010 16 H 0.383700 0.000832 -0.022010 0.495154 Mulliken charges: 1 1 C -0.440202 2 H 0.218264 3 H 0.221804 4 C -0.248756 5 C -0.393311 6 H 0.247522 7 H 0.199660 8 H 0.212975 9 C -0.426306 10 H 0.211948 11 H 0.200308 12 C -0.200172 13 C -0.466090 14 H 0.208754 15 H 0.220347 16 H 0.233257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000135 4 C -0.001234 5 C 0.019323 9 C -0.014050 12 C 0.008581 13 C -0.012486 Electronic spatial extent (au): = 825.2931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1248 Y= 0.1902 Z= 0.0327 Tot= 0.2299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6525 YY= -36.5550 ZZ= -42.1374 XY= 1.0953 XZ= -0.9157 YZ= -0.4069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4625 YY= 2.5600 ZZ= -3.0224 XY= 1.0953 XZ= -0.9157 YZ= -0.4069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8064 YYY= -1.4800 ZZZ= 0.2746 XYY= -0.6328 XXY= 2.2932 XXZ= -1.7629 XZZ= 0.7270 YZZ= 1.7455 YYZ= 0.3498 XYZ= 1.8689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.9527 YYYY= -148.1114 ZZZZ= -74.0242 XXXY= 8.6589 XXXZ= -17.0416 YYYX= 3.8195 YYYZ= -0.6575 ZZZX= 0.6289 ZZZY= -0.7680 XXYY= -164.0578 XXZZ= -185.7989 YYZZ= -40.4558 XXYZ= -0.3186 YYXZ= -3.4791 ZZXY= 0.0716 N-N= 2.172361676172D+02 E-N=-9.726573935864D+02 KE= 2.313597276862D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004991 0.026283243 -0.020929663 2 1 -0.003530828 0.003244989 -0.005811419 3 1 -0.000232733 0.003809435 -0.002577372 4 6 0.021681362 0.034194608 0.034185800 5 6 -0.015865963 -0.049661796 -0.015797533 6 1 0.000882673 -0.019171539 0.013299109 7 1 0.000290143 -0.003084290 0.003191556 8 1 -0.001791397 -0.003944996 -0.003439849 9 6 0.013073257 0.013752103 0.009351888 10 1 0.000306279 -0.001049355 0.001042058 11 1 -0.000217244 0.001836601 -0.001133589 12 6 -0.017502995 -0.016205455 -0.013625130 13 6 -0.000170198 0.017390645 -0.002019997 14 1 0.002648919 -0.004019934 0.005423846 15 1 0.002437489 -0.000515708 -0.001374821 16 1 -0.001003773 -0.002858552 0.000215115 ------------------------------------------------------------------- Cartesian Forces: Max 0.049661796 RMS 0.013817702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082760487 RMS 0.014554622 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. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01644 0.02021 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-5.28102237D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.10670882 RMS(Int)= 0.00388440 Iteration 2 RMS(Cart)= 0.00609036 RMS(Int)= 0.00012457 Iteration 3 RMS(Cart)= 0.00003674 RMS(Int)= 0.00012325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00672 0.00000 -0.01135 -0.01135 2.04270 R2 2.05025 0.00195 0.00000 0.00328 0.00328 2.05353 R3 2.85025 0.03171 0.00000 0.05884 0.05884 2.90910 R4 2.93063 0.00462 0.00000 0.00960 0.00960 2.94023 R5 2.48624 0.01506 0.00000 0.01505 0.01505 2.50129 R6 2.03491 -0.00943 0.00000 -0.01547 -0.01547 2.01944 R7 2.02821 0.00305 0.00000 0.00494 0.00494 2.03315 R8 2.03068 -0.00510 0.00000 -0.00831 -0.00831 2.02237 R9 2.02821 -0.00086 0.00000 -0.00140 -0.00140 2.02682 R10 2.03068 0.00142 0.00000 0.00231 0.00231 2.03300 R11 2.48624 0.00225 0.00000 0.00225 0.00225 2.48849 R12 2.85025 -0.00018 0.00000 -0.00033 -0.00033 2.84992 R13 2.03491 0.00069 0.00000 0.00113 0.00113 2.03604 R14 2.05405 -0.00025 0.00000 -0.00041 -0.00041 2.05364 R15 2.05025 0.00060 0.00000 0.00101 0.00101 2.05126 A1 1.87556 0.00201 0.00000 -0.00106 -0.00137 1.87419 A2 1.90755 -0.00321 0.00000 -0.00513 -0.00495 1.90260 A3 1.89175 -0.00524 0.00000 -0.01734 -0.01748 1.87427 A4 1.91958 -0.00089 0.00000 0.00651 0.00665 1.92622 A5 1.91201 -0.00681 0.00000 -0.02075 -0.02106 1.89095 A6 1.95548 0.01363 0.00000 0.03599 0.03602 1.99150 A7 1.88670 0.08276 0.00000 0.20719 0.20718 2.09389 A8 2.01272 -0.01971 0.00000 -0.03403 -0.03404 1.97867 A9 2.38377 -0.06305 0.00000 -0.17315 -0.17315 2.21061 A10 2.12648 0.00291 0.00000 0.00932 0.00932 2.13580 A11 2.12690 0.00067 0.00000 0.00214 0.00214 2.12904 A12 2.02981 -0.00357 0.00000 -0.01147 -0.01147 2.01834 A13 2.02981 -0.00023 0.00000 -0.00075 -0.00075 2.02906 A14 2.12648 -0.00269 0.00000 -0.00864 -0.00864 2.11783 A15 2.12690 0.00293 0.00000 0.00939 0.00939 2.13629 A16 2.31727 -0.02721 0.00000 -0.06811 -0.06811 2.24916 A17 1.95320 0.02078 0.00000 0.05710 0.05710 2.01030 A18 2.01272 0.00642 0.00000 0.01101 0.01101 2.02372 A19 1.95548 0.01060 0.00000 0.02777 0.02778 1.98325 A20 1.89175 -0.00115 0.00000 0.00012 0.00015 1.89190 A21 1.91201 -0.00462 0.00000 -0.01284 -0.01286 1.89914 A22 1.90755 -0.00466 0.00000 -0.01306 -0.01313 1.89441 A23 1.91958 -0.00195 0.00000 -0.00256 -0.00253 1.91705 A24 1.87556 0.00143 0.00000 -0.00054 -0.00060 1.87496 D1 0.13223 -0.00043 0.00000 -0.00500 -0.00486 0.12736 D2 -3.00858 -0.00100 0.00000 -0.01039 -0.01064 -3.01922 D3 -1.92287 -0.00044 0.00000 -0.00448 -0.00413 -1.92701 D4 1.21950 -0.00101 0.00000 -0.00986 -0.00991 1.20959 D5 2.22931 -0.00043 0.00000 -0.00716 -0.00706 2.22225 D6 -0.91150 -0.00099 0.00000 -0.01255 -0.01284 -0.92434 D7 -3.12972 0.00358 0.00000 0.02728 0.02707 -3.10265 D8 -1.02346 0.00364 0.00000 0.02848 0.02834 -0.99512 D9 1.01814 0.00215 0.00000 0.02079 0.02067 1.03881 D10 -1.08812 -0.00076 0.00000 0.00468 0.00480 -1.08332 D11 1.01814 -0.00070 0.00000 0.00587 0.00608 1.02422 D12 3.05975 -0.00220 0.00000 -0.00181 -0.00160 3.05814 D13 1.04720 0.00254 0.00000 0.02271 0.02263 1.06983 D14 -3.12972 0.00259 0.00000 0.02390 0.02390 -3.10582 D15 -1.08812 0.00110 0.00000 0.01622 0.01622 -1.07190 D16 -3.13879 -0.00088 0.00000 -0.00746 -0.00720 3.13720 D17 0.00570 -0.00078 0.00000 -0.00671 -0.00646 -0.00076 D18 0.00178 -0.00008 0.00000 -0.00021 -0.00046 0.00132 D19 -3.13692 0.00002 0.00000 0.00054 0.00028 -3.13663 D20 -3.13879 -0.00040 0.00000 -0.00353 -0.00355 3.14084 D21 0.00205 -0.00005 0.00000 -0.00012 -0.00010 0.00195 D22 0.00570 -0.00062 0.00000 -0.00533 -0.00535 0.00035 D23 -3.13665 -0.00028 0.00000 -0.00191 -0.00189 -3.13854 D24 2.48744 0.00007 0.00000 -0.00531 -0.00538 2.48206 D25 0.39036 -0.00214 0.00000 -0.01447 -0.01443 0.37594 D26 -1.66474 0.00004 0.00000 -0.00454 -0.00454 -1.66928 D27 -0.65337 -0.00029 0.00000 -0.00883 -0.00888 -0.66225 D28 -2.75045 -0.00250 0.00000 -0.01799 -0.01792 -2.76837 D29 1.47763 -0.00032 0.00000 -0.00806 -0.00804 1.46959 Item Value Threshold Converged? Maximum Force 0.082760 0.000450 NO RMS Force 0.014555 0.000300 NO Maximum Displacement 0.463783 0.001800 NO RMS Displacement 0.106562 0.001200 NO Predicted change in Energy=-2.624904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482005 0.329237 1.492716 2 1 0 -1.884000 0.437474 2.386654 3 1 0 -3.376304 0.932146 1.625390 4 6 0 -2.856773 -1.153451 1.316575 5 6 0 -2.568579 -2.026004 2.269245 6 1 0 -3.348588 -1.359223 0.390414 7 1 0 -2.816153 -3.069904 2.188394 8 1 0 -2.075476 -1.735668 3.173605 9 6 0 -2.396577 1.787300 -1.972907 10 1 0 -2.966535 1.640092 -2.869473 11 1 0 -1.832606 2.701427 -1.912174 12 6 0 -2.394263 0.891337 -1.007847 13 6 0 -1.662564 0.922311 0.310508 14 1 0 -2.997595 0.017842 -1.191816 15 1 0 -1.418585 1.954756 0.546160 16 1 0 -0.727013 0.378456 0.225452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080949 0.000000 3 H 1.086680 1.746768 0.000000 4 C 1.539428 2.149977 2.171403 0.000000 5 C 2.481462 2.559523 3.133309 1.323626 0.000000 6 H 2.194751 3.059103 2.603134 1.068643 2.140798 7 H 3.485653 3.634545 4.080091 2.105828 1.075898 8 H 2.693416 2.319159 3.347590 2.097132 1.070193 9 C 3.760823 4.592444 3.826081 4.436270 5.706727 10 H 4.580590 5.499550 4.568686 5.033779 6.324955 11 H 4.200271 4.858811 4.245905 5.131648 6.354095 12 C 2.564463 3.462514 2.810695 3.130178 4.390968 13 C 1.555903 2.143474 2.160073 2.597517 3.653775 14 H 2.751274 3.771158 2.985970 2.771963 4.042314 15 H 2.160820 2.430262 2.458278 3.510395 4.487534 16 H 2.165266 2.452121 3.047153 2.841332 3.653749 6 7 8 9 10 6 H 0.000000 7 H 2.538237 0.000000 8 H 3.083615 1.816433 0.000000 9 C 4.048731 6.409750 6.245078 0.000000 10 H 4.446202 6.912936 6.979150 1.072545 0.000000 11 H 4.908053 7.147746 6.753661 1.075815 1.824458 12 C 2.816184 5.107384 4.948467 1.316851 2.086571 13 C 2.838038 4.560153 3.928444 2.549700 3.511102 14 H 2.126724 4.581802 4.793955 2.025416 2.333922 15 H 3.838180 5.467846 4.577576 2.707436 3.763205 16 H 3.149507 4.484287 3.870333 3.099204 4.023151 11 12 13 14 15 11 H 0.000000 12 C 2.099926 0.000000 13 C 2.852102 1.508113 0.000000 14 H 3.012929 1.077426 2.203940 0.000000 15 H 2.602371 2.120789 1.086738 3.043923 0.000000 16 H 3.344843 2.136305 1.085480 2.700784 1.750956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694007 0.729628 0.443941 2 1 0 1.253725 1.619550 0.192534 3 1 0 0.460727 0.781481 1.504019 4 6 0 1.559503 -0.508058 0.145795 5 6 0 2.827829 -0.359666 -0.202508 6 1 0 1.032108 -1.430838 0.256832 7 1 0 3.468515 -1.197345 -0.415513 8 1 0 3.283309 0.605056 -0.287144 9 6 0 -2.873802 -0.387898 0.036927 10 1 0 -3.411899 -1.291457 0.247605 11 1 0 -3.466541 0.501541 -0.085291 12 6 0 -1.560944 -0.380495 -0.065269 13 6 0 -0.640716 0.778877 -0.354134 14 1 0 -1.084774 -1.336688 0.075453 15 1 0 -1.157235 1.701191 -0.102052 16 1 0 -0.413205 0.813178 -1.414950 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0510238 1.5500989 1.4319871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3006185354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 0.025053 0.000772 -0.007761 Ang= 3.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722584. 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. SCF Done: E(RHF) = -231.685318570 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001486871 -0.003174878 -0.005812028 2 1 -0.000465398 -0.000560813 0.002861430 3 1 -0.001183993 -0.001956745 -0.001292963 4 6 0.014840727 0.023414950 0.018428490 5 6 -0.008959733 -0.005986311 -0.016962701 6 1 -0.002656248 -0.012594149 0.001939381 7 1 -0.000291519 0.001354193 -0.000720660 8 1 0.001407088 0.002220198 0.001211705 9 6 0.006377240 0.006437251 0.006552794 10 1 0.000183015 -0.000336608 -0.000321066 11 1 -0.000511913 0.000071231 0.000179403 12 6 -0.011262090 -0.009497853 -0.008050281 13 6 0.000626212 0.005499760 -0.001307324 14 1 0.002236148 -0.001736400 0.002865683 15 1 0.001647770 -0.001319108 0.000764159 16 1 -0.000500435 -0.001834716 -0.000336024 ------------------------------------------------------------------- Cartesian Forces: Max 0.023414950 RMS 0.006798729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019764978 RMS 0.004320937 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= -2.02D-02 DEPred=-2.62D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2309D-01 Trust test= 7.70D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00656 0.00656 0.01668 0.01845 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03931 Eigenvalues --- 0.03971 0.05394 0.05446 0.09466 0.09524 Eigenvalues --- 0.12930 0.12969 0.14933 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.20999 0.21998 Eigenvalues --- 0.22007 0.26186 0.27762 0.31523 0.34886 Eigenvalues --- 0.35166 0.35395 0.35403 0.35933 0.36380 Eigenvalues --- 0.36573 0.36656 0.36797 0.36818 0.41584 Eigenvalues --- 0.63024 0.66672 RFO step: Lambda=-8.31216586D-03 EMin= 2.31238665D-03 Quartic linear search produced a step of 0.36484. Iteration 1 RMS(Cart)= 0.09408680 RMS(Int)= 0.00377087 Iteration 2 RMS(Cart)= 0.00527341 RMS(Int)= 0.00019764 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00019751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 0.00205 -0.00414 0.01183 0.00769 2.05039 R2 2.05353 -0.00027 0.00120 -0.00219 -0.00100 2.05253 R3 2.90910 -0.00960 0.02147 -0.06123 -0.03976 2.86934 R4 2.94023 -0.00193 0.00350 -0.01259 -0.00909 2.93115 R5 2.50129 -0.01197 0.00549 -0.03110 -0.02560 2.47569 R6 2.01944 0.00197 -0.00564 0.01278 0.00713 2.02658 R7 2.03315 -0.00119 0.00180 -0.00609 -0.00428 2.02887 R8 2.02237 0.00227 -0.00303 0.01124 0.00821 2.03058 R9 2.02682 0.00022 -0.00051 0.00129 0.00078 2.02760 R10 2.03300 -0.00020 0.00084 -0.00155 -0.00071 2.03228 R11 2.48849 -0.00051 0.00082 -0.00193 -0.00111 2.48737 R12 2.84992 0.00048 -0.00012 0.00211 0.00199 2.85191 R13 2.03604 -0.00033 0.00041 -0.00163 -0.00121 2.03483 R14 2.05364 -0.00072 -0.00015 -0.00255 -0.00270 2.05094 R15 2.05126 0.00051 0.00037 0.00156 0.00192 2.05318 A1 1.87419 0.00004 -0.00050 0.00527 0.00438 1.87857 A2 1.90260 -0.00111 -0.00181 -0.01405 -0.01576 1.88683 A3 1.87427 0.00169 -0.00638 0.02412 0.01761 1.89188 A4 1.92622 -0.00060 0.00242 -0.01251 -0.01002 1.91620 A5 1.89095 0.00103 -0.00768 0.01832 0.01044 1.90139 A6 1.99150 -0.00094 0.01314 -0.01879 -0.00559 1.98591 A7 2.09389 0.01363 0.07559 0.01049 0.08605 2.17994 A8 1.97867 0.00614 -0.01242 0.07685 0.06439 2.04307 A9 2.21061 -0.01976 -0.06317 -0.08738 -0.15057 2.06004 A10 2.13580 -0.00016 0.00340 -0.00422 -0.00082 2.13498 A11 2.12904 -0.00170 0.00078 -0.01433 -0.01355 2.11549 A12 2.01834 0.00186 -0.00418 0.01856 0.01438 2.03272 A13 2.02906 0.00007 -0.00027 0.00077 0.00049 2.02955 A14 2.11783 -0.00019 -0.00315 0.00122 -0.00193 2.11590 A15 2.13629 0.00012 0.00343 -0.00199 0.00144 2.13773 A16 2.24916 -0.01500 -0.02485 -0.06585 -0.09075 2.15841 A17 2.01030 0.01136 0.02083 0.05664 0.07743 2.08772 A18 2.02372 0.00364 0.00402 0.00917 0.01315 2.03688 A19 1.98325 0.00120 0.01013 -0.00129 0.00885 1.99210 A20 1.89190 -0.00095 0.00006 -0.00745 -0.00744 1.88446 A21 1.89914 -0.00044 -0.00469 -0.00072 -0.00544 1.89371 A22 1.89441 0.00034 -0.00479 0.01219 0.00738 1.90179 A23 1.91705 -0.00039 -0.00092 -0.00065 -0.00154 1.91550 A24 1.87496 0.00018 -0.00022 -0.00222 -0.00250 1.87245 D1 0.12736 -0.00105 -0.00177 -0.05921 -0.06062 0.06675 D2 -3.01922 -0.00128 -0.00388 -0.06964 -0.07389 -3.09312 D3 -1.92701 -0.00008 -0.00151 -0.04988 -0.05098 -1.97799 D4 1.20959 -0.00031 -0.00362 -0.06030 -0.06425 1.14533 D5 2.22225 -0.00030 -0.00258 -0.05081 -0.05304 2.16921 D6 -0.92434 -0.00053 -0.00468 -0.06123 -0.06632 -0.99066 D7 -3.10265 -0.00021 0.00988 0.09017 0.09990 -3.00275 D8 -0.99512 0.00033 0.01034 0.09953 0.10973 -0.88539 D9 1.03881 -0.00021 0.00754 0.09243 0.09987 1.13867 D10 -1.08332 0.00124 0.00175 0.11813 0.12000 -0.96332 D11 1.02422 0.00178 0.00222 0.12749 0.12983 1.15404 D12 3.05814 0.00124 -0.00058 0.12038 0.11996 -3.10508 D13 1.06983 0.00059 0.00826 0.10275 0.11099 1.18081 D14 -3.10582 0.00113 0.00872 0.11211 0.12081 -2.98501 D15 -1.07190 0.00059 0.00592 0.10500 0.11095 -0.96095 D16 3.13720 -0.00025 -0.00263 -0.01100 -0.01307 3.12412 D17 -0.00076 -0.00037 -0.00236 -0.01532 -0.01713 -0.01788 D18 0.00132 -0.00008 -0.00017 0.00037 -0.00035 0.00097 D19 -3.13663 -0.00021 0.00010 -0.00396 -0.00441 -3.14104 D20 3.14084 -0.00052 -0.00130 -0.02065 -0.02214 3.11871 D21 0.00195 -0.00023 -0.00003 -0.00428 -0.00413 -0.00218 D22 0.00035 -0.00059 -0.00195 -0.02268 -0.02482 -0.02447 D23 -3.13854 -0.00029 -0.00069 -0.00630 -0.00681 3.13784 D24 2.48206 -0.00075 -0.00196 -0.07356 -0.07566 2.40640 D25 0.37594 -0.00057 -0.00526 -0.07188 -0.07727 0.29866 D26 -1.66928 -0.00077 -0.00166 -0.07588 -0.07766 -1.74695 D27 -0.66225 -0.00104 -0.00324 -0.08998 -0.09309 -0.75534 D28 -2.76837 -0.00086 -0.00654 -0.08830 -0.09471 -2.86308 D29 1.46959 -0.00106 -0.00293 -0.09230 -0.09510 1.37449 Item Value Threshold Converged? Maximum Force 0.019765 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 0.281650 0.001800 NO RMS Displacement 0.095246 0.001200 NO Predicted change in Energy=-4.092730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513338 0.347854 1.457132 2 1 0 -1.947633 0.525475 2.365809 3 1 0 -3.435088 0.918187 1.526598 4 6 0 -2.830816 -1.135028 1.381145 5 6 0 -2.533819 -2.013555 2.306500 6 1 0 -3.351438 -1.478394 0.508715 7 1 0 -2.792372 -3.051707 2.216649 8 1 0 -2.013512 -1.725339 3.201396 9 6 0 -2.376553 1.844521 -1.934083 10 1 0 -2.906086 1.788040 -2.865557 11 1 0 -1.807932 2.741189 -1.763131 12 6 0 -2.430429 0.863798 -1.057827 13 6 0 -1.685829 0.872829 0.254832 14 1 0 -3.017359 -0.012402 -1.275198 15 1 0 -1.377787 1.889161 0.478614 16 1 0 -0.783627 0.273501 0.169301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085019 0.000000 3 H 1.086152 1.752433 0.000000 4 C 1.518389 2.122934 2.145226 0.000000 5 C 2.509602 2.606494 3.164750 1.310076 0.000000 6 H 2.221957 3.071639 2.605126 1.072419 2.046199 7 H 3.494530 3.678596 4.080357 2.091221 1.073631 8 H 2.755070 2.401814 3.437158 2.080809 1.074536 9 C 3.709321 4.518067 3.735626 4.480491 5.735158 10 H 4.573186 5.466251 4.508604 5.156013 6.429688 11 H 4.073788 4.687969 4.097961 5.094882 6.300508 12 C 2.568675 3.474024 2.773364 3.178710 4.428155 13 C 1.551095 2.155324 2.163181 2.571199 3.641380 14 H 2.801687 3.832827 2.981703 2.889852 4.131221 15 H 2.150024 2.397054 2.504705 3.474417 4.461925 16 H 2.157763 2.498610 3.047641 2.764688 3.586282 6 7 8 9 10 6 H 0.000000 7 H 2.388495 0.000000 8 H 3.016879 1.826363 0.000000 9 C 4.237857 6.432304 6.264890 0.000000 10 H 4.717377 7.018896 7.067421 1.072958 0.000000 11 H 5.034737 7.096860 6.681217 1.075438 1.824768 12 C 2.964486 5.117067 5.001843 1.316261 2.085273 13 C 2.892571 4.524948 3.942092 2.492516 3.473251 14 H 2.333043 4.634759 4.897117 2.071937 2.404832 15 H 3.903413 5.425311 4.569715 2.611634 3.678234 16 H 3.126979 4.391321 3.834264 3.070789 4.001128 11 12 13 14 15 11 H 0.000000 12 C 2.099893 0.000000 13 C 2.752790 1.509167 0.000000 14 H 3.046811 1.076784 2.213052 0.000000 15 H 2.436472 2.126046 1.085310 3.062678 0.000000 16 H 3.297420 2.136879 1.086498 2.675421 1.749016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658149 0.710420 0.459148 2 1 0 1.187555 1.635285 0.255141 3 1 0 0.396178 0.706868 1.513229 4 6 0 1.595145 -0.445907 0.158391 5 6 0 2.847896 -0.320819 -0.203916 6 1 0 1.198834 -1.436304 0.268542 7 1 0 3.478701 -1.169091 -0.391542 8 1 0 3.297314 0.647168 -0.329027 9 6 0 -2.881960 -0.315816 0.042572 10 1 0 -3.510379 -1.159230 0.254658 11 1 0 -3.379187 0.630040 -0.078625 12 6 0 -1.576116 -0.446112 -0.059108 13 6 0 -0.644105 0.695731 -0.383357 14 1 0 -1.126015 -1.415168 0.074325 15 1 0 -1.163159 1.633690 -0.213912 16 1 0 -0.373900 0.661759 -1.435172 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7237296 1.5293002 1.4297957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6832804127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009255 0.001272 -0.001959 Ang= 1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. 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. SCF Done: E(RHF) = -231.689553206 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033822 -0.004879498 0.001629552 2 1 -0.000746340 0.001235362 0.000129478 3 1 -0.000224545 -0.000366074 -0.000843793 4 6 -0.002691094 0.006496576 -0.006839919 5 6 0.004668657 -0.002485931 0.007859792 6 1 -0.001794206 0.001921727 -0.003360627 7 1 0.000216264 0.000478277 -0.000468799 8 1 -0.000041852 -0.001292640 0.001126803 9 6 -0.002844912 -0.000638807 -0.001606747 10 1 -0.000052191 0.000814042 -0.000714632 11 1 -0.000149373 -0.001049282 0.000562646 12 6 0.000576069 0.000744359 0.000775446 13 6 0.001464317 -0.000245811 0.003294524 14 1 0.001377981 0.000688469 -0.000486257 15 1 0.000936555 -0.000284827 -0.001068940 16 1 -0.000729153 -0.001135944 0.000011473 ------------------------------------------------------------------- Cartesian Forces: Max 0.007859792 RMS 0.002379898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009327520 RMS 0.001811093 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.23D-03 DEPred=-4.09D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 8.4853D-01 1.4654D+00 Trust test= 1.03D+00 RLast= 4.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00619 0.00657 0.01690 0.01712 Eigenvalues --- 0.03203 0.03204 0.03205 0.03212 0.03914 Eigenvalues --- 0.03960 0.05405 0.05424 0.09523 0.09650 Eigenvalues --- 0.12938 0.12979 0.14319 0.15998 0.16000 Eigenvalues --- 0.16000 0.16051 0.16680 0.19941 0.22006 Eigenvalues --- 0.22899 0.24948 0.27703 0.31569 0.34902 Eigenvalues --- 0.35165 0.35394 0.35402 0.35892 0.36388 Eigenvalues --- 0.36602 0.36672 0.36797 0.36823 0.41901 Eigenvalues --- 0.63027 0.69611 RFO step: Lambda=-1.15675661D-03 EMin= 2.40009788D-03 Quartic linear search produced a step of -0.08816. Iteration 1 RMS(Cart)= 0.04481040 RMS(Int)= 0.00078829 Iteration 2 RMS(Cart)= 0.00112717 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05039 -0.00008 -0.00068 0.00040 -0.00028 2.05011 R2 2.05253 -0.00006 0.00009 -0.00019 -0.00010 2.05243 R3 2.86934 -0.00499 0.00351 -0.01719 -0.01368 2.85566 R4 2.93115 -0.00066 0.00080 -0.00289 -0.00209 2.92906 R5 2.47569 0.00933 0.00226 0.01091 0.01317 2.48886 R6 2.02658 0.00299 -0.00063 0.00783 0.00720 2.03378 R7 2.02887 -0.00048 0.00038 -0.00151 -0.00113 2.02774 R8 2.03058 0.00057 -0.00072 0.00209 0.00136 2.03194 R9 2.02760 0.00060 -0.00007 0.00152 0.00145 2.02905 R10 2.03228 -0.00086 0.00006 -0.00215 -0.00208 2.03020 R11 2.48737 0.00039 0.00010 0.00048 0.00058 2.48795 R12 2.85191 0.00181 -0.00018 0.00533 0.00516 2.85707 R13 2.03483 -0.00121 0.00011 -0.00309 -0.00298 2.03185 R14 2.05094 -0.00022 0.00024 -0.00084 -0.00060 2.05034 R15 2.05318 0.00002 -0.00017 0.00026 0.00009 2.05327 A1 1.87857 -0.00052 -0.00039 0.00104 0.00069 1.87927 A2 1.88683 0.00185 0.00139 0.01388 0.01531 1.90214 A3 1.89188 0.00077 -0.00155 0.00814 0.00665 1.89853 A4 1.91620 0.00059 0.00088 -0.00534 -0.00458 1.91162 A5 1.90139 0.00081 -0.00092 -0.00223 -0.00326 1.89813 A6 1.98591 -0.00338 0.00049 -0.01443 -0.01399 1.97192 A7 2.17994 -0.00240 -0.00759 0.00263 -0.00500 2.17494 A8 2.04307 -0.00186 -0.00568 -0.00597 -0.01168 2.03138 A9 2.06004 0.00427 0.01327 0.00358 0.01682 2.07686 A10 2.13498 -0.00163 0.00007 -0.00897 -0.00889 2.12609 A11 2.11549 0.00243 0.00119 0.01219 0.01339 2.12888 A12 2.03272 -0.00079 -0.00127 -0.00323 -0.00450 2.02822 A13 2.02955 -0.00005 -0.00004 -0.00022 -0.00026 2.02929 A14 2.11590 0.00177 0.00017 0.00949 0.00966 2.12557 A15 2.13773 -0.00173 -0.00013 -0.00927 -0.00940 2.12833 A16 2.15841 0.00307 0.00800 0.00221 0.01020 2.16862 A17 2.08772 -0.00186 -0.00683 0.00089 -0.00595 2.08178 A18 2.03688 -0.00121 -0.00116 -0.00298 -0.00414 2.03273 A19 1.99210 -0.00297 -0.00078 -0.01200 -0.01281 1.97930 A20 1.88446 0.00163 0.00066 0.01093 0.01161 1.89606 A21 1.89371 0.00052 0.00048 -0.00221 -0.00180 1.89191 A22 1.90179 0.00047 -0.00065 0.00288 0.00228 1.90407 A23 1.91550 0.00080 0.00014 -0.00182 -0.00175 1.91376 A24 1.87245 -0.00031 0.00022 0.00327 0.00349 1.87594 D1 0.06675 -0.00033 0.00534 -0.06236 -0.05697 0.00977 D2 -3.09312 0.00005 0.00651 -0.04676 -0.04025 -3.13337 D3 -1.97799 -0.00109 0.00449 -0.06860 -0.06405 -2.04203 D4 1.14533 -0.00071 0.00566 -0.05300 -0.04733 1.09801 D5 2.16921 -0.00021 0.00468 -0.05150 -0.04684 2.12236 D6 -0.99066 0.00017 0.00585 -0.03590 -0.03012 -1.02078 D7 -3.00275 0.00010 -0.00881 0.05895 0.05017 -2.95258 D8 -0.88539 -0.00006 -0.00967 0.06269 0.05300 -0.83239 D9 1.13867 0.00071 -0.00880 0.07118 0.06237 1.20105 D10 -0.96332 0.00035 -0.01058 0.06348 0.05289 -0.91042 D11 1.15404 0.00019 -0.01145 0.06721 0.05572 1.20977 D12 -3.10508 0.00096 -0.01058 0.07571 0.06509 -3.03999 D13 1.18081 -0.00062 -0.00978 0.04489 0.03516 1.21597 D14 -2.98501 -0.00078 -0.01065 0.04863 0.03799 -2.94702 D15 -0.96095 -0.00001 -0.00978 0.05712 0.04736 -0.91359 D16 3.12412 0.00044 0.00115 0.01409 0.01528 3.13940 D17 -0.01788 0.00044 0.00151 0.01375 0.01529 -0.00259 D18 0.00097 0.00010 0.00003 -0.00156 -0.00157 -0.00060 D19 -3.14104 0.00011 0.00039 -0.00190 -0.00155 3.14059 D20 3.11871 0.00017 0.00195 0.00373 0.00570 3.12440 D21 -0.00218 -0.00003 0.00036 -0.00305 -0.00270 -0.00487 D22 -0.02447 0.00017 0.00219 0.00337 0.00558 -0.01889 D23 3.13784 -0.00002 0.00060 -0.00340 -0.00282 3.13502 D24 2.40640 -0.00039 0.00667 -0.09577 -0.08911 2.31730 D25 0.29866 -0.00084 0.00681 -0.10389 -0.09707 0.20159 D26 -1.74695 -0.00119 0.00685 -0.10847 -0.10160 -1.84854 D27 -0.75534 -0.00021 0.00821 -0.08914 -0.08095 -0.83630 D28 -2.86308 -0.00066 0.00835 -0.09725 -0.08891 -2.95200 D29 1.37449 -0.00101 0.00838 -0.10183 -0.09344 1.28105 Item Value Threshold Converged? Maximum Force 0.009328 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.137072 0.001800 NO RMS Displacement 0.044894 0.001200 NO Predicted change in Energy=-6.648033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523583 0.355567 1.447041 2 1 0 -1.990596 0.560218 2.369530 3 1 0 -3.447523 0.926149 1.466501 4 6 0 -2.842482 -1.120051 1.380518 5 6 0 -2.525142 -1.996740 2.310744 6 1 0 -3.367420 -1.456941 0.503468 7 1 0 -2.776034 -3.035892 2.217913 8 1 0 -2.000305 -1.713010 3.205294 9 6 0 -2.401723 1.854563 -1.911102 10 1 0 -2.932973 1.810128 -2.843137 11 1 0 -1.868324 2.765360 -1.710773 12 6 0 -2.406391 0.848776 -1.061563 13 6 0 -1.661937 0.842898 0.254334 14 1 0 -2.959925 -0.040832 -1.302958 15 1 0 -1.310566 1.846971 0.467845 16 1 0 -0.788692 0.200966 0.177241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084870 0.000000 3 H 1.086097 1.752713 0.000000 4 C 1.511150 2.127713 2.135510 0.000000 5 C 2.505861 2.612897 3.179121 1.317046 0.000000 6 H 2.210787 3.073559 2.571568 1.076230 2.065687 7 H 3.487115 3.684007 4.088188 2.091911 1.073033 8 H 2.764830 2.422017 3.476061 2.095393 1.075257 9 C 3.679533 4.490898 3.655661 4.458403 5.715921 10 H 4.548514 5.442633 4.429352 5.141342 6.420363 11 H 4.025948 4.639663 3.996453 5.059791 6.267504 12 C 2.559313 3.468220 2.735150 3.167051 4.414014 13 C 1.549992 2.159161 2.159767 2.552478 3.610746 14 H 2.812476 3.845521 2.973668 2.894745 4.132004 15 H 2.157434 2.394699 2.532156 3.461641 4.432335 16 H 2.155491 2.525820 3.042608 2.722318 3.520938 6 7 8 9 10 6 H 0.000000 7 H 2.404610 0.000000 8 H 3.038822 1.823922 0.000000 9 C 4.210555 6.411351 6.250298 0.000000 10 H 4.697047 7.008764 7.061579 1.073727 0.000000 11 H 4.997797 7.064916 6.651386 1.074336 1.824334 12 C 2.947749 5.097278 4.993368 1.316566 2.091768 13 C 2.874021 4.487969 3.918587 2.501972 3.485025 14 H 2.331221 4.626093 4.903202 2.067354 2.408097 15 H 3.892011 5.390054 4.543439 2.617264 3.687298 16 H 3.083004 4.311742 3.781589 3.114069 4.038568 11 12 13 14 15 11 H 0.000000 12 C 2.093869 0.000000 13 C 2.756828 1.511897 0.000000 14 H 3.038523 1.075208 2.211540 0.000000 15 H 2.429178 2.129863 1.084994 3.069190 0.000000 16 H 3.362487 2.138046 1.086544 2.638884 1.751039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645840 0.698565 0.475304 2 1 0 1.172119 1.634740 0.321849 3 1 0 0.343906 0.657060 1.517763 4 6 0 1.583779 -0.447603 0.175065 5 6 0 2.838742 -0.308868 -0.199673 6 1 0 1.177926 -1.438562 0.282554 7 1 0 3.466311 -1.155933 -0.399768 8 1 0 3.292639 0.658073 -0.322883 9 6 0 -2.870971 -0.303411 0.066586 10 1 0 -3.509645 -1.140393 0.277413 11 1 0 -3.351138 0.654992 -0.004829 12 6 0 -1.571879 -0.445324 -0.093313 13 6 0 -0.624804 0.689191 -0.412306 14 1 0 -1.135243 -1.424052 -0.006637 15 1 0 -1.144871 1.632634 -0.283240 16 1 0 -0.316243 0.626138 -1.452206 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6840494 1.5396246 1.4443495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9545806053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001935 0.001302 0.000585 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722711. 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. SCF Done: E(RHF) = -231.690410539 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374380 -0.000963109 0.001276262 2 1 -0.000455192 0.000158888 -0.000046511 3 1 0.000116869 0.000497275 -0.000268004 4 6 0.000309482 -0.000963563 -0.000069300 5 6 0.000806798 0.001019809 -0.000215769 6 1 -0.000402027 0.000656461 0.000318897 7 1 -0.000030368 -0.000260153 -0.000165664 8 1 -0.000383212 0.000121076 -0.000334124 9 6 -0.001395530 -0.000182886 0.000069092 10 1 -0.000038977 0.000092135 0.000270477 11 1 0.000328558 0.000052973 -0.000009858 12 6 0.000461765 0.000852466 0.000509317 13 6 0.001208358 0.000247886 -0.000262397 14 1 0.000842574 -0.000705768 -0.000405362 15 1 0.000453313 -0.000180213 -0.000723584 16 1 -0.000448030 -0.000443276 0.000056529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395530 RMS 0.000583569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372324 RMS 0.000444976 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 Update second derivatives using D2CorX and points 3 4 DE= -8.57D-04 DEPred=-6.65D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.4270D+00 9.1176D-01 Trust test= 1.29D+00 RLast= 3.04D-01 DXMaxT set to 9.12D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00323 0.00657 0.01708 0.01718 Eigenvalues --- 0.03191 0.03204 0.03205 0.03211 0.03998 Eigenvalues --- 0.04114 0.05382 0.05447 0.09408 0.09476 Eigenvalues --- 0.12873 0.12902 0.14214 0.15951 0.16000 Eigenvalues --- 0.16000 0.16046 0.17322 0.19933 0.21552 Eigenvalues --- 0.22069 0.25052 0.27818 0.31816 0.34788 Eigenvalues --- 0.35160 0.35393 0.35403 0.35911 0.36419 Eigenvalues --- 0.36577 0.36704 0.36793 0.36853 0.44381 Eigenvalues --- 0.63022 0.76144 RFO step: Lambda=-6.15343412D-04 EMin= 2.63606998D-03 Quartic linear search produced a step of 0.62419. Iteration 1 RMS(Cart)= 0.08609419 RMS(Int)= 0.00352774 Iteration 2 RMS(Cart)= 0.00571087 RMS(Int)= 0.00004626 Iteration 3 RMS(Cart)= 0.00001264 RMS(Int)= 0.00004522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05011 -0.00023 -0.00018 -0.00093 -0.00110 2.04900 R2 2.05243 0.00016 -0.00006 0.00073 0.00066 2.05309 R3 2.85566 -0.00060 -0.00854 -0.00141 -0.00995 2.84571 R4 2.92906 0.00108 -0.00130 0.00631 0.00501 2.93407 R5 2.48886 -0.00100 0.00822 -0.00494 0.00328 2.49213 R6 2.03378 -0.00027 0.00450 -0.00217 0.00232 2.03610 R7 2.02774 0.00027 -0.00071 0.00126 0.00055 2.02829 R8 2.03194 -0.00043 0.00085 -0.00190 -0.00105 2.03089 R9 2.02905 -0.00022 0.00091 -0.00113 -0.00023 2.02883 R10 2.03020 0.00021 -0.00130 0.00118 -0.00012 2.03009 R11 2.48795 -0.00025 0.00036 -0.00070 -0.00034 2.48761 R12 2.85707 -0.00047 0.00322 -0.00302 0.00020 2.85727 R13 2.03185 0.00024 -0.00186 0.00143 -0.00043 2.03142 R14 2.05034 -0.00016 -0.00037 -0.00073 -0.00111 2.04923 R15 2.05327 -0.00010 0.00005 -0.00039 -0.00033 2.05294 A1 1.87927 -0.00023 0.00043 -0.00195 -0.00153 1.87774 A2 1.90214 0.00038 0.00956 0.00097 0.01056 1.91270 A3 1.89853 0.00031 0.00415 0.00051 0.00474 1.90327 A4 1.91162 0.00062 -0.00286 0.00738 0.00436 1.91598 A5 1.89813 0.00004 -0.00203 -0.00157 -0.00369 1.89444 A6 1.97192 -0.00110 -0.00873 -0.00527 -0.01404 1.95788 A7 2.17494 -0.00049 -0.00312 0.00389 0.00074 2.17568 A8 2.03138 -0.00027 -0.00729 0.00004 -0.00729 2.02409 A9 2.07686 0.00076 0.01050 -0.00393 0.00653 2.08339 A10 2.12609 -0.00001 -0.00555 0.00136 -0.00419 2.12190 A11 2.12888 -0.00021 0.00836 -0.00435 0.00401 2.13289 A12 2.02822 0.00022 -0.00281 0.00298 0.00017 2.02839 A13 2.02929 0.00004 -0.00017 0.00043 0.00026 2.02955 A14 2.12557 0.00007 0.00603 -0.00097 0.00506 2.13062 A15 2.12833 -0.00011 -0.00587 0.00055 -0.00532 2.12301 A16 2.16862 0.00081 0.00637 0.00013 0.00648 2.17509 A17 2.08178 -0.00021 -0.00371 0.00351 -0.00021 2.08156 A18 2.03273 -0.00060 -0.00259 -0.00361 -0.00621 2.02652 A19 1.97930 -0.00137 -0.00799 -0.00822 -0.01624 1.96306 A20 1.89606 0.00068 0.00725 0.00541 0.01265 1.90872 A21 1.89191 0.00044 -0.00113 0.00297 0.00171 1.89362 A22 1.90407 0.00017 0.00142 -0.00126 0.00026 1.90433 A23 1.91376 0.00031 -0.00109 -0.00028 -0.00145 1.91230 A24 1.87594 -0.00017 0.00218 0.00194 0.00407 1.88001 D1 0.00977 -0.00019 -0.03556 -0.05456 -0.09003 -0.08026 D2 -3.13337 -0.00017 -0.02513 -0.05680 -0.08193 3.06789 D3 -2.04203 -0.00049 -0.03998 -0.05700 -0.09693 -2.13897 D4 1.09801 -0.00047 -0.02954 -0.05924 -0.08883 1.00918 D5 2.12236 -0.00025 -0.02924 -0.05669 -0.08593 2.03644 D6 -1.02078 -0.00023 -0.01880 -0.05894 -0.07782 -1.09860 D7 -2.95258 -0.00001 0.03132 -0.02994 0.00142 -2.95116 D8 -0.83239 -0.00022 0.03308 -0.03311 -0.00007 -0.83245 D9 1.20105 0.00019 0.03893 -0.02627 0.01267 1.21371 D10 -0.91042 -0.00010 0.03301 -0.03286 0.00016 -0.91026 D11 1.20977 -0.00030 0.03478 -0.03602 -0.00132 1.20844 D12 -3.03999 0.00011 0.04063 -0.02918 0.01141 -3.02858 D13 1.21597 0.00000 0.02194 -0.02808 -0.00606 1.20991 D14 -2.94702 -0.00020 0.02371 -0.03124 -0.00754 -2.95457 D15 -0.91359 0.00020 0.02956 -0.02441 0.00519 -0.90840 D16 3.13940 0.00009 0.00954 0.00118 0.01078 -3.13300 D17 -0.00259 0.00018 0.00955 0.00561 0.01522 0.01263 D18 -0.00060 0.00007 -0.00098 0.00347 0.00243 0.00183 D19 3.14059 0.00016 -0.00097 0.00790 0.00687 -3.13572 D20 3.12440 0.00020 0.00356 0.00888 0.01244 3.13685 D21 -0.00487 0.00013 -0.00168 0.00514 0.00345 -0.00143 D22 -0.01889 0.00025 0.00348 0.01136 0.01484 -0.00404 D23 3.13502 0.00018 -0.00176 0.00761 0.00585 3.14087 D24 2.31730 -0.00057 -0.05562 -0.11735 -0.17298 2.14432 D25 0.20159 -0.00065 -0.06059 -0.11788 -0.17849 0.02311 D26 -1.84854 -0.00072 -0.06342 -0.11933 -0.18271 -2.03125 D27 -0.83630 -0.00050 -0.05053 -0.11365 -0.16420 -1.00050 D28 -2.95200 -0.00058 -0.05550 -0.11419 -0.16971 -3.12171 D29 1.28105 -0.00065 -0.05833 -0.11564 -0.17394 1.10711 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.341963 0.001800 NO RMS Displacement 0.086922 0.001200 NO Predicted change in Energy=-5.033167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525410 0.381963 1.439936 2 1 0 -2.019189 0.594035 2.375052 3 1 0 -3.431895 0.980293 1.414337 4 6 0 -2.878328 -1.080638 1.377242 5 6 0 -2.531855 -1.975170 2.282200 6 1 0 -3.449857 -1.391737 0.518470 7 1 0 -2.804163 -3.008709 2.183846 8 1 0 -1.966862 -1.714336 3.158400 9 6 0 -2.456258 1.841557 -1.865461 10 1 0 -2.977803 1.784550 -2.802144 11 1 0 -2.032459 2.796211 -1.614271 12 6 0 -2.339191 0.802198 -1.066146 13 6 0 -1.613799 0.816010 0.260415 14 1 0 -2.778966 -0.135169 -1.355162 15 1 0 -1.234942 1.814713 0.447494 16 1 0 -0.762639 0.142356 0.216688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084286 0.000000 3 H 1.086448 1.751544 0.000000 4 C 1.505883 2.130322 2.134303 0.000000 5 C 2.503103 2.621500 3.209053 1.318780 0.000000 6 H 2.202207 3.071970 2.535631 1.077459 2.072165 7 H 3.482494 3.692222 4.110758 2.091308 1.073326 8 H 2.767592 2.438227 3.528329 2.098778 1.074699 9 C 3.613980 4.441767 3.528558 4.385486 5.637039 10 H 4.490786 5.398113 4.316450 5.068182 6.339158 11 H 3.924255 4.556803 3.798480 4.969367 6.180450 12 C 2.547886 3.462308 2.716343 3.131435 4.354574 13 C 1.552643 2.164556 2.159629 2.538426 3.566668 14 H 2.853821 3.876016 3.056256 2.893064 4.083757 15 H 2.168646 2.412588 2.541190 3.456618 4.405831 16 H 2.158960 2.538004 3.043260 2.705317 3.446793 6 7 8 9 10 6 H 0.000000 7 H 2.409357 0.000000 8 H 3.045091 1.823795 0.000000 9 C 4.138183 6.327954 6.174388 0.000000 10 H 4.619320 6.918496 6.985149 1.073608 0.000000 11 H 4.908820 6.979851 6.567171 1.074275 1.824329 12 C 2.925395 5.030076 4.931366 1.316387 2.094405 13 C 2.883027 4.443538 3.863370 2.506159 3.489677 14 H 2.353626 4.558777 4.850313 2.066879 2.412180 15 H 3.897719 5.361229 4.509868 2.615740 3.687631 16 H 3.108964 4.238719 3.681186 3.176629 4.088655 11 12 13 14 15 11 H 0.000000 12 C 2.090602 0.000000 13 C 2.758790 1.512001 0.000000 14 H 3.036017 1.074983 2.207361 0.000000 15 H 2.418728 2.129709 1.084408 3.071746 0.000000 16 H 3.465227 2.136954 1.086368 2.571635 1.753032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623004 0.706809 0.489651 2 1 0 1.155838 1.643559 0.370228 3 1 0 0.267895 0.659597 1.515341 4 6 0 1.557088 -0.443259 0.220374 5 6 0 2.802956 -0.316532 -0.193069 6 1 0 1.150709 -1.428392 0.379397 7 1 0 3.423788 -1.172480 -0.377321 8 1 0 3.255820 0.643492 -0.361133 9 6 0 -2.825279 -0.310484 0.121808 10 1 0 -3.460034 -1.154693 0.314243 11 1 0 -3.288847 0.656759 0.181914 12 6 0 -1.549592 -0.447757 -0.172564 13 6 0 -0.605915 0.698298 -0.459236 14 1 0 -1.124823 -1.434029 -0.221831 15 1 0 -1.143799 1.634582 -0.359271 16 1 0 -0.250110 0.629159 -1.483354 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1585869 1.5778998 1.4827001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6071793232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000822 0.001453 -0.000112 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722739. 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. SCF Done: E(RHF) = -231.691059181 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560643 0.002355063 0.000523731 2 1 0.000298931 -0.000481746 0.000153614 3 1 0.000487158 0.000110623 -0.000261095 4 6 -0.000035605 -0.003962144 0.001796205 5 6 -0.001154529 0.001414744 -0.002618376 6 1 0.000351789 -0.000029167 0.001447834 7 1 0.000089066 -0.000196309 0.000122708 8 1 -0.000024138 0.000577690 -0.000351407 9 6 -0.000109921 0.000450500 0.000909952 10 1 -0.000112188 -0.000295475 0.000360884 11 1 0.000202448 0.000437292 -0.000295671 12 6 0.000317761 -0.000054671 -0.000002194 13 6 0.000208014 0.000309640 -0.002282046 14 1 0.000488710 -0.000712390 -0.000424243 15 1 -0.000071789 0.000074207 0.000403068 16 1 -0.000375064 0.000002142 0.000517037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003962144 RMS 0.000991689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458267 RMS 0.000697329 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.49D-04 DEPred=-5.03D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 1.5334D+00 1.4362D+00 Trust test= 1.29D+00 RLast= 4.79D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00159 0.00274 0.00657 0.01711 0.01727 Eigenvalues --- 0.03181 0.03205 0.03209 0.03212 0.04105 Eigenvalues --- 0.04217 0.05427 0.05471 0.09307 0.09505 Eigenvalues --- 0.12789 0.12854 0.14142 0.15987 0.16000 Eigenvalues --- 0.16001 0.16063 0.17437 0.20054 0.21969 Eigenvalues --- 0.24064 0.25319 0.27752 0.31796 0.35054 Eigenvalues --- 0.35181 0.35397 0.35501 0.35916 0.36419 Eigenvalues --- 0.36647 0.36750 0.36820 0.36867 0.46494 Eigenvalues --- 0.63036 0.77589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.27136976D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73543 -0.73543 Iteration 1 RMS(Cart)= 0.11409534 RMS(Int)= 0.00977589 Iteration 2 RMS(Cart)= 0.01793184 RMS(Int)= 0.00013743 Iteration 3 RMS(Cart)= 0.00021249 RMS(Int)= 0.00002123 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04900 0.00018 -0.00081 0.00114 0.00032 2.04933 R2 2.05309 -0.00034 0.00049 -0.00193 -0.00145 2.05164 R3 2.84571 0.00230 -0.00732 0.00683 -0.00049 2.84521 R4 2.93407 0.00100 0.00369 0.00332 0.00700 2.94107 R5 2.49213 -0.00346 0.00241 -0.00287 -0.00046 2.49168 R6 2.03610 -0.00133 0.00171 -0.00258 -0.00087 2.03524 R7 2.02829 0.00016 0.00041 -0.00020 0.00021 2.02850 R8 2.03089 -0.00016 -0.00077 0.00053 -0.00024 2.03065 R9 2.02883 -0.00024 -0.00017 -0.00018 -0.00034 2.02848 R10 2.03009 0.00040 -0.00008 0.00064 0.00056 2.03064 R11 2.48761 -0.00012 -0.00025 0.00011 -0.00014 2.48747 R12 2.85727 -0.00086 0.00015 -0.00156 -0.00141 2.85586 R13 2.03142 0.00054 -0.00031 0.00083 0.00052 2.03194 R14 2.04923 0.00011 -0.00081 0.00047 -0.00034 2.04889 R15 2.05294 -0.00032 -0.00024 -0.00135 -0.00159 2.05135 A1 1.87774 0.00038 -0.00113 0.00356 0.00240 1.88014 A2 1.91270 -0.00073 0.00777 -0.00492 0.00285 1.91555 A3 1.90327 -0.00051 0.00349 -0.00512 -0.00160 1.90167 A4 1.91598 -0.00016 0.00321 0.00080 0.00394 1.91992 A5 1.89444 -0.00057 -0.00271 -0.00263 -0.00536 1.88908 A6 1.95788 0.00155 -0.01032 0.00816 -0.00216 1.95572 A7 2.17568 -0.00029 0.00055 -0.00253 -0.00200 2.17369 A8 2.02409 0.00068 -0.00536 0.00296 -0.00241 2.02168 A9 2.08339 -0.00038 0.00480 -0.00044 0.00434 2.08774 A10 2.12190 0.00070 -0.00308 0.00342 0.00034 2.12223 A11 2.13289 -0.00101 0.00295 -0.00421 -0.00127 2.13162 A12 2.02839 0.00032 0.00013 0.00081 0.00094 2.02933 A13 2.02955 0.00001 0.00019 -0.00010 0.00009 2.02964 A14 2.13062 -0.00074 0.00372 -0.00367 0.00005 2.13067 A15 2.12301 0.00072 -0.00391 0.00377 -0.00014 2.12287 A16 2.17509 -0.00054 0.00476 -0.00223 0.00251 2.17760 A17 2.08156 0.00037 -0.00016 0.00154 0.00136 2.08292 A18 2.02652 0.00016 -0.00457 0.00070 -0.00389 2.02263 A19 1.96306 0.00096 -0.01194 0.00548 -0.00648 1.95658 A20 1.90872 -0.00090 0.00931 -0.01150 -0.00220 1.90652 A21 1.89362 -0.00030 0.00126 -0.00326 -0.00206 1.89156 A22 1.90433 0.00006 0.00019 0.00296 0.00318 1.90751 A23 1.91230 -0.00008 -0.00107 0.00484 0.00372 1.91602 A24 1.88001 0.00024 0.00299 0.00127 0.00422 1.88422 D1 -0.08026 -0.00015 -0.06621 -0.04953 -0.11570 -0.19596 D2 3.06789 -0.00021 -0.06025 -0.04812 -0.10835 2.95953 D3 -2.13897 -0.00009 -0.07129 -0.05140 -0.12270 -2.26167 D4 1.00918 -0.00015 -0.06533 -0.04999 -0.11536 0.89382 D5 2.03644 -0.00028 -0.06319 -0.05402 -0.11720 1.91924 D6 -1.09860 -0.00034 -0.05723 -0.05260 -0.10985 -1.20845 D7 -2.95116 -0.00006 0.00104 -0.04506 -0.04400 -2.99516 D8 -0.83245 0.00003 -0.00005 -0.04570 -0.04577 -0.87822 D9 1.21371 -0.00036 0.00932 -0.05243 -0.04311 1.17060 D10 -0.91026 -0.00021 0.00012 -0.04510 -0.04498 -0.95525 D11 1.20844 -0.00012 -0.00097 -0.04575 -0.04676 1.16168 D12 -3.02858 -0.00051 0.00839 -0.05248 -0.04410 -3.07268 D13 1.20991 0.00020 -0.00445 -0.04065 -0.04507 1.16484 D14 -2.95457 0.00028 -0.00555 -0.04129 -0.04684 -3.00141 D15 -0.90840 -0.00010 0.00382 -0.04803 -0.04419 -0.95259 D16 -3.13300 0.00001 0.00793 0.00502 0.01297 -3.12003 D17 0.01263 -0.00008 0.01119 -0.00118 0.01003 0.02266 D18 0.00183 0.00007 0.00179 0.00357 0.00534 0.00717 D19 -3.13572 -0.00001 0.00505 -0.00263 0.00240 -3.13332 D20 3.13685 0.00017 0.00915 0.00903 0.01820 -3.12814 D21 -0.00143 0.00015 0.00254 0.00460 0.00713 0.00570 D22 -0.00404 0.00018 0.01092 0.00866 0.01959 0.01555 D23 3.14087 0.00016 0.00430 0.00423 0.00852 -3.13380 D24 2.14432 -0.00062 -0.12721 -0.10152 -0.22873 1.91559 D25 0.02311 -0.00015 -0.13126 -0.09263 -0.22388 -0.20077 D26 -2.03125 -0.00043 -0.13437 -0.09869 -0.23304 -2.26430 D27 -1.00050 -0.00060 -0.12076 -0.09722 -0.21799 -1.21849 D28 -3.12171 -0.00013 -0.12481 -0.08833 -0.21315 2.94833 D29 1.10711 -0.00041 -0.12792 -0.09438 -0.22231 0.88481 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.532977 0.001800 NO RMS Displacement 0.126591 0.001200 NO Predicted change in Energy=-3.566399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516091 0.420735 1.434972 2 1 0 -2.022047 0.617554 2.380080 3 1 0 -3.387382 1.065855 1.376833 4 6 0 -2.939080 -1.022913 1.372850 5 6 0 -2.554862 -1.951939 2.225980 6 1 0 -3.590654 -1.286349 0.556772 7 1 0 -2.870586 -2.972963 2.125498 8 1 0 -1.911803 -1.732658 3.058503 9 6 0 -2.531611 1.796540 -1.808139 10 1 0 -3.030360 1.709386 -2.754657 11 1 0 -2.282644 2.792695 -1.491299 12 6 0 -2.237055 0.744631 -1.073695 13 6 0 -1.552398 0.797871 0.272522 14 1 0 -2.496927 -0.236108 -1.429776 15 1 0 -1.166176 1.797254 0.438702 16 1 0 -0.713940 0.108539 0.285749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084457 0.000000 3 H 1.085683 1.752603 0.000000 4 C 1.505623 2.132274 2.136338 0.000000 5 C 2.501356 2.628675 3.243643 1.318538 0.000000 6 H 2.200013 3.067544 2.499337 1.077001 2.074157 7 H 3.481333 3.698194 4.140003 2.091378 1.073437 8 H 2.763716 2.448654 3.582879 2.097728 1.074572 9 C 3.522903 4.380735 3.377913 4.270133 5.506882 10 H 4.413398 5.345495 4.196524 4.950768 6.199850 11 H 3.774090 4.448227 3.525423 4.815925 6.033558 12 C 2.544833 3.462793 2.726082 3.098811 4.273212 13 C 1.556350 2.166768 2.158353 2.539462 3.518861 14 H 2.939148 3.933096 3.219483 2.944363 4.038810 15 H 2.170167 2.427582 2.519681 3.459648 4.379412 16 H 2.160076 2.521202 3.042074 2.722723 3.376250 6 7 8 9 10 6 H 0.000000 7 H 2.413310 0.000000 8 H 3.045717 1.824313 0.000000 9 C 4.027230 6.191652 6.043477 0.000000 10 H 4.500435 6.765045 6.847749 1.073426 0.000000 11 H 4.748062 6.831523 6.427834 1.074569 1.824476 12 C 2.935222 4.945371 4.828852 1.316315 2.094211 13 C 2.929037 4.403445 3.780799 2.507060 3.489849 14 H 2.499123 4.502218 4.767251 2.067853 2.413463 15 H 3.924365 5.339031 4.458654 2.629203 3.698709 16 H 3.208528 4.187057 3.537379 3.246173 4.143981 11 12 13 14 15 11 H 0.000000 12 C 2.090704 0.000000 13 C 2.761096 1.511254 0.000000 14 H 3.036997 1.075256 2.204329 0.000000 15 H 2.441784 2.131230 1.084227 3.065398 0.000000 16 H 3.580981 2.138359 1.085526 2.498169 1.754899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595271 0.727082 0.503033 2 1 0 1.145944 1.655632 0.400076 3 1 0 0.186304 0.695063 1.508234 4 6 0 1.521089 -0.440293 0.286243 5 6 0 2.746569 -0.344093 -0.190712 6 1 0 1.121522 -1.408813 0.535732 7 1 0 3.359850 -1.211540 -0.344629 8 1 0 3.187981 0.601839 -0.445805 9 6 0 -2.746916 -0.342784 0.193172 10 1 0 -3.370121 -1.203782 0.343311 11 1 0 -3.176587 0.607033 0.453804 12 6 0 -1.524527 -0.439492 -0.285469 13 6 0 -0.590249 0.727848 -0.505315 14 1 0 -1.133789 -1.408121 -0.540924 15 1 0 -1.144499 1.654213 -0.404300 16 1 0 -0.184021 0.688861 -1.511209 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2291639 1.6367681 1.5406848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3144382843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002145 0.001075 -0.000209 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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. SCF Done: E(RHF) = -231.691443962 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583956 0.002864415 -0.000033568 2 1 0.000444363 -0.000566323 0.000036265 3 1 0.000211467 -0.000149048 -0.000033160 4 6 -0.000099876 -0.003293237 0.001394002 5 6 -0.001353244 0.001172958 -0.002521968 6 1 0.000578327 -0.000354523 0.000892175 7 1 -0.000061795 -0.000088074 0.000335071 8 1 0.000052890 0.000488287 -0.000173367 9 6 0.000442026 0.000724228 0.001109343 10 1 0.000043608 -0.000328342 0.000145787 11 1 0.000004425 0.000393632 -0.000227510 12 6 0.000249993 -0.001242071 -0.000390940 13 6 -0.000496922 0.000298158 -0.001378188 14 1 -0.000182879 -0.000505206 -0.000084313 15 1 -0.000284452 0.000252906 0.000677250 16 1 -0.000131887 0.000332243 0.000253121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293237 RMS 0.000918837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003032516 RMS 0.000609164 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.85D-04 DEPred=-3.57D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 2.4154D+00 1.8927D+00 Trust test= 1.08D+00 RLast= 6.31D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00328 0.00657 0.01716 0.01731 Eigenvalues --- 0.03184 0.03205 0.03210 0.03220 0.04151 Eigenvalues --- 0.04237 0.05447 0.05500 0.09236 0.09410 Eigenvalues --- 0.12769 0.12812 0.14114 0.15988 0.16000 Eigenvalues --- 0.16001 0.16064 0.17375 0.20138 0.21971 Eigenvalues --- 0.23802 0.25037 0.27957 0.31763 0.35021 Eigenvalues --- 0.35179 0.35395 0.35452 0.35925 0.36419 Eigenvalues --- 0.36642 0.36724 0.36812 0.36848 0.45330 Eigenvalues --- 0.63034 0.75498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.26977705D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29289 -0.78008 0.48719 Iteration 1 RMS(Cart)= 0.04861354 RMS(Int)= 0.00056430 Iteration 2 RMS(Cart)= 0.00086458 RMS(Int)= 0.00001782 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04933 0.00013 0.00063 -0.00031 0.00032 2.04965 R2 2.05164 -0.00026 -0.00075 -0.00009 -0.00083 2.05081 R3 2.84521 0.00224 0.00471 0.00220 0.00690 2.85212 R4 2.94107 -0.00032 -0.00039 -0.00214 -0.00253 2.93854 R5 2.49168 -0.00303 -0.00173 -0.00149 -0.00322 2.48846 R6 2.03524 -0.00094 -0.00139 -0.00047 -0.00186 2.03338 R7 2.02850 0.00007 -0.00021 0.00021 0.00000 2.02851 R8 2.03065 0.00000 0.00044 -0.00017 0.00028 2.03092 R9 2.02848 -0.00012 0.00001 -0.00009 -0.00008 2.02840 R10 2.03064 0.00030 0.00022 0.00035 0.00057 2.03121 R11 2.48747 -0.00005 0.00012 -0.00006 0.00007 2.48754 R12 2.85586 -0.00071 -0.00051 -0.00113 -0.00164 2.85421 R13 2.03194 0.00053 0.00036 0.00084 0.00120 2.03314 R14 2.04889 0.00024 0.00044 0.00033 0.00077 2.04966 R15 2.05135 -0.00031 -0.00030 -0.00066 -0.00096 2.05038 A1 1.88014 0.00033 0.00145 0.00240 0.00387 1.88401 A2 1.91555 -0.00039 -0.00431 0.00258 -0.00173 1.91382 A3 1.90167 -0.00033 -0.00278 0.00091 -0.00191 1.89976 A4 1.91992 -0.00030 -0.00097 -0.00154 -0.00244 1.91748 A5 1.88908 -0.00019 0.00023 -0.00022 0.00002 1.88910 A6 1.95572 0.00087 0.00621 -0.00391 0.00230 1.95802 A7 2.17369 -0.00007 -0.00095 0.00205 0.00111 2.17480 A8 2.02168 0.00066 0.00284 -0.00011 0.00275 2.02443 A9 2.08774 -0.00058 -0.00191 -0.00193 -0.00383 2.08390 A10 2.12223 0.00071 0.00214 0.00172 0.00385 2.12608 A11 2.13162 -0.00088 -0.00232 -0.00177 -0.00410 2.12752 A12 2.02933 0.00017 0.00019 0.00005 0.00023 2.02956 A13 2.02964 0.00000 -0.00010 0.00006 -0.00004 2.02960 A14 2.13067 -0.00069 -0.00245 -0.00112 -0.00357 2.12710 A15 2.12287 0.00068 0.00255 0.00106 0.00361 2.12648 A16 2.17760 -0.00134 -0.00242 -0.00457 -0.00699 2.17062 A17 2.08292 0.00073 0.00050 0.00333 0.00384 2.08677 A18 2.02263 0.00060 0.00189 0.00119 0.00309 2.02572 A19 1.95658 0.00058 0.00601 -0.00402 0.00202 1.95859 A20 1.90652 -0.00081 -0.00681 0.00047 -0.00634 1.90018 A21 1.89156 -0.00014 -0.00144 -0.00044 -0.00183 1.88973 A22 1.90751 0.00036 0.00080 0.00474 0.00551 1.91302 A23 1.91602 -0.00016 0.00180 -0.00169 0.00014 1.91617 A24 1.88422 0.00015 -0.00075 0.00107 0.00032 1.88454 D1 -0.19596 0.00008 0.00998 -0.00681 0.00313 -0.19283 D2 2.95953 0.00000 0.00818 -0.00782 0.00034 2.95988 D3 -2.26167 0.00009 0.01129 -0.01039 0.00092 -2.26075 D4 0.89382 0.00002 0.00949 -0.01140 -0.00187 0.89195 D5 1.91924 -0.00004 0.00754 -0.00647 0.00105 1.92029 D6 -1.20845 -0.00012 0.00574 -0.00749 -0.00174 -1.21019 D7 -2.99516 -0.00031 -0.01358 -0.05996 -0.07356 -3.06871 D8 -0.87822 -0.00003 -0.01337 -0.05628 -0.06964 -0.94787 D9 1.17060 -0.00038 -0.01880 -0.05498 -0.07378 1.09682 D10 -0.95525 -0.00020 -0.01325 -0.05673 -0.06998 -1.02523 D11 1.16168 0.00007 -0.01305 -0.05305 -0.06607 1.09562 D12 -3.07268 -0.00028 -0.01848 -0.05176 -0.07020 3.14030 D13 1.16484 -0.00015 -0.01025 -0.06128 -0.07157 1.09328 D14 -3.00141 0.00013 -0.01005 -0.05761 -0.06766 -3.06907 D15 -0.95259 -0.00022 -0.01547 -0.05631 -0.07179 -1.02438 D16 -3.12003 -0.00024 -0.00145 -0.00700 -0.00847 -3.12850 D17 0.02266 -0.00009 -0.00448 0.00225 -0.00224 0.02042 D18 0.00717 -0.00015 0.00038 -0.00593 -0.00554 0.00163 D19 -3.13332 0.00000 -0.00264 0.00332 0.00069 -3.13264 D20 -3.12814 0.00004 -0.00073 0.00327 0.00253 -3.12561 D21 0.00570 -0.00003 0.00041 -0.00425 -0.00384 0.00186 D22 0.01555 0.00010 -0.00149 0.00646 0.00496 0.02051 D23 -3.13380 0.00003 -0.00035 -0.00106 -0.00141 -3.13521 D24 1.91559 -0.00017 0.01728 -0.01848 -0.00120 1.91439 D25 -0.20077 0.00022 0.02138 -0.01970 0.00169 -0.19908 D26 -2.26430 -0.00008 0.02076 -0.02282 -0.00208 -2.26638 D27 -1.21849 -0.00011 0.01615 -0.01119 0.00497 -1.21353 D28 2.94833 0.00028 0.02025 -0.01242 0.00785 2.95618 D29 0.88481 -0.00001 0.01963 -0.01554 0.00408 0.88889 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.130323 0.001800 NO RMS Displacement 0.048580 0.001200 NO Predicted change in Energy=-6.329735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495567 0.435651 1.452532 2 1 0 -1.980966 0.597442 2.393501 3 1 0 -3.355709 1.096773 1.423821 4 6 0 -2.949694 -1.000880 1.362755 5 6 0 -2.572956 -1.957182 2.185928 6 1 0 -3.620215 -1.233798 0.554073 7 1 0 -2.915283 -2.968311 2.073222 8 1 0 -1.911357 -1.767928 3.011452 9 6 0 -2.545373 1.757732 -1.807896 10 1 0 -3.038827 1.640422 -2.753883 11 1 0 -2.327908 2.766229 -1.506255 12 6 0 -2.219972 0.723979 -1.060737 13 6 0 -1.543691 0.824573 0.286032 14 1 0 -2.449964 -0.270388 -1.401149 15 1 0 -1.193298 1.839053 0.442511 16 1 0 -0.682837 0.164763 0.314989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084626 0.000000 3 H 1.085242 1.754858 0.000000 4 C 1.509276 2.134363 2.137458 0.000000 5 C 2.503898 2.630521 3.243477 1.316836 0.000000 6 H 2.204342 3.069866 2.501597 1.076019 2.069538 7 H 3.485451 3.700016 4.140121 2.092063 1.073439 8 H 2.761755 2.445748 3.579558 2.093969 1.074718 9 C 3.518632 4.395061 3.396691 4.222137 5.454536 10 H 4.409142 5.357466 4.224829 4.891945 6.128745 11 H 3.770163 4.475724 3.525452 4.775872 6.000239 12 C 2.544722 3.464808 2.757155 3.062834 4.225406 13 C 1.555008 2.164306 2.156865 2.543316 3.522378 14 H 2.940080 3.920773 3.266491 2.902158 3.965794 15 H 2.164622 2.443027 2.487965 3.463669 4.399359 16 H 2.157169 2.488486 3.040131 2.755936 3.402295 6 7 8 9 10 6 H 0.000000 7 H 2.411074 0.000000 8 H 3.040428 1.824571 0.000000 9 C 3.960231 6.126612 6.004862 0.000000 10 H 4.420602 6.675074 6.791695 1.073382 0.000000 11 H 4.681370 6.785470 6.414185 1.074870 1.824670 12 C 2.898480 4.892664 4.784095 1.316349 2.092160 13 C 2.936101 4.411493 3.779438 2.501737 3.484555 14 H 2.473973 4.423411 4.690818 2.070703 2.414092 15 H 3.917243 5.360522 4.486132 2.626604 3.696263 16 H 3.262104 4.229816 3.537721 3.242411 4.140801 11 12 13 14 15 11 H 0.000000 12 C 2.093065 0.000000 13 C 2.756324 1.510385 0.000000 14 H 3.040886 1.075891 2.206094 0.000000 15 H 2.438172 2.134761 1.084634 3.070510 0.000000 16 H 3.576425 2.137318 1.085015 2.501444 1.755016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598457 0.757829 0.494498 2 1 0 1.166295 1.671632 0.356885 3 1 0 0.203282 0.758709 1.505234 4 6 0 1.501470 -0.435427 0.297975 5 6 0 2.721295 -0.377129 -0.194658 6 1 0 1.090480 -1.389224 0.579354 7 1 0 3.321148 -1.257549 -0.326218 8 1 0 3.174142 0.554483 -0.481099 9 6 0 -2.719077 -0.376600 0.198177 10 1 0 -3.321237 -1.254791 0.333583 11 1 0 -3.166331 0.556678 0.488525 12 6 0 -1.502347 -0.438168 -0.300374 13 6 0 -0.599839 0.756932 -0.496530 14 1 0 -1.092687 -1.391610 -0.584397 15 1 0 -1.169460 1.669661 -0.359093 16 1 0 -0.205385 0.757381 -1.507304 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8353915 1.6665994 1.5582648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5938387835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000569 -0.000413 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691511929 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014398 0.000279581 -0.000168804 2 1 -0.000037495 -0.000238983 0.000013116 3 1 -0.000107903 -0.000073261 0.000055583 4 6 -0.000167388 -0.000996248 0.000369590 5 6 -0.000285391 0.000623512 -0.000074685 6 1 0.000061791 0.000191705 0.000286791 7 1 0.000087537 -0.000018603 -0.000027624 8 1 0.000120873 0.000042240 -0.000059623 9 6 0.000078576 0.000077553 -0.000141010 10 1 -0.000005355 0.000008423 -0.000053721 11 1 -0.000053323 -0.000067953 -0.000021512 12 6 -0.000066606 0.000493203 0.000252677 13 6 -0.000023208 -0.000491876 -0.000295261 14 1 0.000289661 0.000250689 -0.000006259 15 1 -0.000119587 -0.000034894 -0.000182348 16 1 0.000213421 -0.000045088 0.000053091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996248 RMS 0.000245808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167392 RMS 0.000288737 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.80D-05 DEPred=-6.33D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 3.1832D+00 6.3904D-01 Trust test= 1.07D+00 RLast= 2.13D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00334 0.00659 0.01714 0.01757 Eigenvalues --- 0.03171 0.03195 0.03206 0.03232 0.04152 Eigenvalues --- 0.04336 0.05431 0.05539 0.09282 0.09381 Eigenvalues --- 0.12699 0.12790 0.14115 0.15986 0.15991 Eigenvalues --- 0.16001 0.16046 0.17342 0.20639 0.21262 Eigenvalues --- 0.22082 0.25136 0.28436 0.31683 0.34902 Eigenvalues --- 0.35182 0.35403 0.35479 0.35927 0.36519 Eigenvalues --- 0.36553 0.36729 0.36795 0.36867 0.43633 Eigenvalues --- 0.63008 0.71909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.36693564D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63876 0.61734 -0.61712 0.36102 Iteration 1 RMS(Cart)= 0.01444091 RMS(Int)= 0.00004272 Iteration 2 RMS(Cart)= 0.00007244 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04965 -0.00004 0.00037 -0.00047 -0.00011 2.04954 R2 2.05081 0.00004 -0.00031 0.00036 0.00005 2.05086 R3 2.85212 0.00018 0.00097 0.00030 0.00128 2.85339 R4 2.93854 0.00054 0.00090 -0.00025 0.00065 2.93919 R5 2.48846 -0.00059 -0.00014 -0.00067 -0.00081 2.48765 R6 2.03338 -0.00030 -0.00039 -0.00030 -0.00069 2.03269 R7 2.02851 -0.00001 -0.00015 0.00016 0.00001 2.02852 R8 2.03092 0.00004 0.00022 -0.00018 0.00004 2.03097 R9 2.02840 0.00005 0.00002 0.00006 0.00008 2.02848 R10 2.03121 -0.00008 -0.00002 -0.00007 -0.00009 2.03112 R11 2.48754 0.00013 0.00006 0.00008 0.00014 2.48768 R12 2.85421 -0.00019 0.00016 -0.00072 -0.00055 2.85366 R13 2.03314 -0.00029 -0.00015 -0.00022 -0.00037 2.03277 R14 2.04966 -0.00010 0.00003 -0.00008 -0.00005 2.04961 R15 2.05038 0.00020 0.00006 0.00022 0.00028 2.05066 A1 1.88401 0.00018 -0.00023 0.00033 0.00011 1.88412 A2 1.91382 -0.00060 -0.00246 -0.00109 -0.00355 1.91028 A3 1.89976 -0.00030 -0.00143 -0.00021 -0.00166 1.89810 A4 1.91748 -0.00031 0.00032 -0.00042 -0.00006 1.91741 A5 1.88910 -0.00016 -0.00005 0.00150 0.00145 1.89055 A6 1.95802 0.00117 0.00368 -0.00006 0.00363 1.96165 A7 2.17480 -0.00056 -0.00118 -0.00155 -0.00273 2.17207 A8 2.02443 0.00018 0.00102 -0.00069 0.00034 2.02477 A9 2.08390 0.00038 0.00014 0.00227 0.00241 2.08631 A10 2.12608 0.00008 0.00021 0.00054 0.00075 2.12683 A11 2.12752 -0.00010 -0.00029 -0.00045 -0.00073 2.12679 A12 2.02956 0.00002 0.00009 -0.00011 -0.00001 2.02956 A13 2.02960 -0.00002 -0.00005 -0.00004 -0.00009 2.02950 A14 2.12710 0.00001 -0.00052 0.00020 -0.00032 2.12677 A15 2.12648 0.00001 0.00058 -0.00017 0.00042 2.12690 A16 2.17062 0.00023 0.00083 -0.00015 0.00069 2.17131 A17 2.08677 -0.00010 -0.00096 0.00033 -0.00062 2.08614 A18 2.02572 -0.00013 0.00013 -0.00016 -0.00002 2.02570 A19 1.95859 0.00099 0.00347 -0.00026 0.00322 1.96182 A20 1.90018 -0.00026 -0.00284 0.00073 -0.00212 1.89806 A21 1.88973 -0.00021 -0.00049 0.00140 0.00093 1.89067 A22 1.91302 -0.00056 -0.00127 -0.00163 -0.00292 1.91010 A23 1.91617 -0.00011 0.00143 -0.00009 0.00136 1.91753 A24 1.88454 0.00013 -0.00050 -0.00010 -0.00061 1.88393 D1 -0.19283 -0.00012 0.00174 -0.00017 0.00155 -0.19128 D2 2.95988 -0.00019 0.00170 -0.00313 -0.00143 2.95844 D3 -2.26075 0.00021 0.00324 0.00035 0.00359 -2.25716 D4 0.89195 0.00015 0.00320 -0.00262 0.00061 0.89256 D5 1.92029 -0.00014 0.00063 -0.00122 -0.00060 1.91969 D6 -1.21019 -0.00021 0.00059 -0.00419 -0.00359 -1.21378 D7 -3.06871 0.00021 0.01479 -0.00216 0.01261 -3.05610 D8 -0.94787 -0.00003 0.01346 -0.00389 0.00957 -0.93830 D9 1.09682 -0.00014 0.01104 -0.00283 0.00821 1.10502 D10 -1.02523 0.00017 0.01370 -0.00106 0.01264 -1.01259 D11 1.09562 -0.00007 0.01237 -0.00279 0.00960 1.10522 D12 3.14030 -0.00018 0.00995 -0.00173 0.00823 -3.13465 D13 1.09328 0.00041 0.01650 -0.00061 0.01587 1.10914 D14 -3.06907 0.00018 0.01517 -0.00233 0.01283 -3.05624 D15 -1.02438 0.00007 0.01274 -0.00128 0.01146 -1.01292 D16 -3.12850 0.00004 0.00249 -0.00382 -0.00135 -3.12985 D17 0.02042 -0.00014 -0.00212 -0.00159 -0.00372 0.01671 D18 0.00163 0.00011 0.00249 -0.00078 0.00172 0.00335 D19 -3.13264 -0.00007 -0.00211 0.00145 -0.00065 -3.13328 D20 -3.12561 -0.00009 -0.00075 -0.00245 -0.00320 -3.12881 D21 0.00186 0.00006 0.00197 -0.00045 0.00153 0.00339 D22 0.02051 -0.00010 -0.00213 -0.00095 -0.00309 0.01742 D23 -3.13521 0.00004 0.00058 0.00105 0.00164 -3.13357 D24 1.91439 -0.00010 0.00430 0.00078 0.00508 1.91947 D25 -0.19908 -0.00004 0.00649 0.00116 0.00765 -0.19143 D26 -2.26638 0.00021 0.00703 0.00232 0.00934 -2.25704 D27 -1.21353 -0.00024 0.00166 -0.00116 0.00051 -1.21302 D28 2.95618 -0.00018 0.00385 -0.00078 0.00308 2.95926 D29 0.88889 0.00007 0.00439 0.00038 0.00476 0.89365 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.044014 0.001800 NO RMS Displacement 0.014419 0.001200 NO Predicted change in Energy=-1.897717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501288 0.428806 1.447353 2 1 0 -1.986789 0.594885 2.387566 3 1 0 -3.364155 1.086361 1.417510 4 6 0 -2.950277 -1.010622 1.367296 5 6 0 -2.568371 -1.957155 2.198649 6 1 0 -3.621723 -1.251229 0.562128 7 1 0 -2.905872 -2.971032 2.096513 8 1 0 -1.904865 -1.756873 3.020060 9 6 0 -2.537994 1.770718 -1.810934 10 1 0 -3.028890 1.661560 -2.759275 11 1 0 -2.312807 2.776025 -1.504520 12 6 0 -2.224646 0.730822 -1.067024 13 6 0 -1.549208 0.818302 0.280754 14 1 0 -2.461142 -0.259612 -1.413773 15 1 0 -1.195823 1.830905 0.442398 16 1 0 -0.689765 0.156267 0.306193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084570 0.000000 3 H 1.085269 1.754906 0.000000 4 C 1.509951 2.132349 2.138025 0.000000 5 C 2.502349 2.624277 3.241364 1.316406 0.000000 6 H 2.204884 3.068121 2.502468 1.075652 2.070286 7 H 3.484823 3.693939 4.139264 2.092113 1.073446 8 H 2.757955 2.436704 3.575147 2.093181 1.074741 9 C 3.523991 4.394749 3.402019 4.243463 5.474917 10 H 4.415175 5.358521 4.229514 4.916841 6.155338 11 H 3.776046 4.473477 3.535329 4.795038 6.015128 12 C 2.547517 3.465437 2.756410 3.079786 4.243582 13 C 1.555352 2.163342 2.158264 2.547260 3.524227 14 H 2.943055 3.924965 3.262397 2.921919 3.992836 15 H 2.163344 2.436607 2.491355 3.465230 4.395190 16 H 2.158273 2.491340 3.041786 2.756354 3.402514 6 7 8 9 10 6 H 0.000000 7 H 2.413401 0.000000 8 H 3.040511 1.824592 0.000000 9 C 3.992250 6.155297 6.015252 0.000000 10 H 4.457298 6.712281 6.808071 1.073426 0.000000 11 H 4.712013 6.807924 6.417586 1.074821 1.824614 12 C 2.921385 4.916886 4.795325 1.316424 2.092079 13 C 2.942354 4.415493 3.776482 2.501990 3.484583 14 H 2.496885 4.457768 4.712760 2.070237 2.413217 15 H 3.924140 5.359008 4.474285 2.623462 3.693172 16 H 3.262350 4.230411 3.535767 3.241085 4.139385 11 12 13 14 15 11 H 0.000000 12 C 2.093330 0.000000 13 C 2.757348 1.510091 0.000000 14 H 3.040613 1.075697 2.205662 0.000000 15 H 2.435446 2.132373 1.084608 3.068658 0.000000 16 H 3.574364 2.138153 1.085164 2.503800 1.754725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599300 0.748069 0.495506 2 1 0 1.163713 1.664218 0.359860 3 1 0 0.205732 0.744279 1.506890 4 6 0 1.511276 -0.438630 0.295514 5 6 0 2.730544 -0.366409 -0.195500 6 1 0 1.108080 -1.395831 0.575202 7 1 0 3.339899 -1.239861 -0.329872 8 1 0 3.172898 0.570864 -0.479948 9 6 0 -2.730391 -0.366242 0.195531 10 1 0 -3.339774 -1.239487 0.330948 11 1 0 -3.172575 0.571373 0.479417 12 6 0 -1.511231 -0.439153 -0.295698 13 6 0 -0.599402 0.747858 -0.495570 14 1 0 -1.108385 -1.396823 -0.574459 15 1 0 -1.164183 1.663812 -0.359830 16 1 0 -0.205987 0.744495 -1.506903 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9638562 1.6541234 1.5497596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4284512200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 -0.000093 0.000035 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691528549 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101216 -0.000100101 -0.000101757 2 1 -0.000033737 0.000003830 0.000056120 3 1 0.000008895 -0.000016541 -0.000033992 4 6 -0.000028974 0.000104392 0.000052970 5 6 -0.000062501 0.000010486 0.000010775 6 1 -0.000034711 -0.000040053 0.000027556 7 1 0.000052408 -0.000005299 -0.000026464 8 1 0.000028537 0.000005935 -0.000000622 9 6 0.000029190 -0.000008065 -0.000052210 10 1 -0.000028411 0.000016487 -0.000001089 11 1 -0.000025555 -0.000048561 0.000013942 12 6 0.000040681 0.000135846 0.000129148 13 6 -0.000165533 0.000001319 -0.000050867 14 1 0.000073133 0.000021116 0.000011014 15 1 0.000033327 0.000002241 -0.000046699 16 1 0.000012033 -0.000083032 0.000012174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165533 RMS 0.000056662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000136570 RMS 0.000042636 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.66D-05 DEPred=-1.90D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 3.1832D+00 1.1776D-01 Trust test= 8.76D-01 RLast= 3.93D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00334 0.00654 0.01721 0.01784 Eigenvalues --- 0.03176 0.03201 0.03214 0.03224 0.04133 Eigenvalues --- 0.04688 0.05445 0.05570 0.09312 0.09412 Eigenvalues --- 0.12784 0.12816 0.14546 0.15935 0.15993 Eigenvalues --- 0.16002 0.16048 0.17253 0.20709 0.21541 Eigenvalues --- 0.22219 0.25089 0.29425 0.31679 0.34883 Eigenvalues --- 0.35201 0.35392 0.35480 0.35928 0.36544 Eigenvalues --- 0.36663 0.36737 0.36802 0.36882 0.44036 Eigenvalues --- 0.63048 0.72148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.29950387D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88554 0.02825 0.18214 -0.15801 0.06208 Iteration 1 RMS(Cart)= 0.00580148 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04954 0.00003 0.00008 0.00001 0.00009 2.04963 R2 2.05086 -0.00002 -0.00011 0.00001 -0.00010 2.05076 R3 2.85339 -0.00006 -0.00017 -0.00001 -0.00018 2.85321 R4 2.93919 -0.00002 0.00051 -0.00052 -0.00002 2.93917 R5 2.48765 -0.00001 0.00012 -0.00013 0.00000 2.48764 R6 2.03269 0.00001 0.00001 0.00003 0.00004 2.03273 R7 2.02852 -0.00001 -0.00002 0.00000 -0.00002 2.02850 R8 2.03097 0.00002 0.00001 0.00003 0.00004 2.03101 R9 2.02848 0.00001 -0.00002 0.00004 0.00002 2.02850 R10 2.03112 -0.00005 0.00002 -0.00011 -0.00009 2.03103 R11 2.48768 0.00000 -0.00001 0.00000 -0.00002 2.48767 R12 2.85366 -0.00014 0.00006 -0.00049 -0.00043 2.85323 R13 2.03277 -0.00004 0.00001 -0.00005 -0.00003 2.03274 R14 2.04961 0.00001 -0.00002 0.00005 0.00003 2.04964 R15 2.05066 0.00006 -0.00008 0.00013 0.00005 2.05071 A1 1.88412 0.00001 -0.00002 0.00008 0.00006 1.88419 A2 1.91028 -0.00007 0.00017 -0.00014 0.00003 1.91031 A3 1.89810 -0.00001 -0.00009 0.00025 0.00015 1.89825 A4 1.91741 -0.00003 0.00033 -0.00033 0.00000 1.91742 A5 1.89055 -0.00005 -0.00045 0.00007 -0.00038 1.89017 A6 1.96165 0.00013 0.00005 0.00008 0.00013 1.96178 A7 2.17207 -0.00007 -0.00002 -0.00021 -0.00023 2.17184 A8 2.02477 0.00008 -0.00005 0.00032 0.00027 2.02504 A9 2.08631 -0.00001 0.00007 -0.00011 -0.00004 2.08627 A10 2.12683 0.00002 -0.00013 0.00024 0.00012 2.12695 A11 2.12679 -0.00002 0.00007 -0.00018 -0.00011 2.12667 A12 2.02956 0.00000 0.00006 -0.00006 0.00000 2.02955 A13 2.02950 0.00000 0.00001 0.00001 0.00002 2.02952 A14 2.12677 0.00003 0.00004 0.00015 0.00018 2.12696 A15 2.12690 -0.00004 -0.00004 -0.00015 -0.00020 2.12670 A16 2.17131 0.00007 0.00036 -0.00017 0.00019 2.17150 A17 2.08614 -0.00001 -0.00012 0.00030 0.00019 2.08633 A18 2.02570 -0.00007 -0.00025 -0.00013 -0.00038 2.02532 A19 1.96182 0.00010 -0.00016 -0.00001 -0.00017 1.96165 A20 1.89806 0.00001 -0.00021 0.00042 0.00021 1.89828 A21 1.89067 -0.00005 -0.00025 -0.00011 -0.00036 1.89030 A22 1.91010 -0.00007 0.00015 -0.00008 0.00006 1.91016 A23 1.91753 -0.00001 0.00028 -0.00028 0.00001 1.91753 A24 1.88393 0.00002 0.00019 0.00008 0.00027 1.88419 D1 -0.19128 -0.00006 -0.00596 -0.00166 -0.00763 -0.19890 D2 2.95844 -0.00004 -0.00518 -0.00127 -0.00645 2.95200 D3 -2.25716 -0.00001 -0.00624 -0.00148 -0.00772 -2.26489 D4 0.89256 0.00000 -0.00546 -0.00109 -0.00655 0.88601 D5 1.91969 -0.00003 -0.00593 -0.00139 -0.00733 1.91236 D6 -1.21378 -0.00001 -0.00515 -0.00100 -0.00615 -1.21993 D7 -3.05610 0.00003 0.00059 -0.00001 0.00057 -3.05553 D8 -0.93830 0.00001 0.00052 0.00016 0.00068 -0.93761 D9 1.10502 0.00001 0.00050 0.00042 0.00092 1.10594 D10 -1.01259 0.00002 0.00026 0.00026 0.00052 -1.01207 D11 1.10522 0.00000 0.00019 0.00043 0.00063 1.10585 D12 -3.13465 0.00000 0.00017 0.00069 0.00087 -3.13378 D13 1.10914 0.00004 0.00041 -0.00006 0.00034 1.10949 D14 -3.05624 0.00002 0.00034 0.00012 0.00045 -3.05578 D15 -1.01292 0.00002 0.00032 0.00037 0.00069 -1.01223 D16 -3.12985 0.00006 0.00146 0.00049 0.00195 -3.12790 D17 0.01671 -0.00001 0.00064 -0.00011 0.00053 0.01723 D18 0.00335 0.00004 0.00064 0.00009 0.00073 0.00408 D19 -3.13328 -0.00003 -0.00018 -0.00051 -0.00069 -3.13397 D20 -3.12881 0.00002 0.00112 0.00010 0.00122 -3.12759 D21 0.00339 0.00003 0.00063 0.00020 0.00083 0.00422 D22 0.01742 -0.00003 0.00088 -0.00072 0.00017 0.01759 D23 -3.13357 -0.00002 0.00039 -0.00061 -0.00022 -3.13379 D24 1.91947 -0.00001 -0.01168 0.00061 -0.01108 1.90840 D25 -0.19143 -0.00004 -0.01142 0.00014 -0.01128 -0.20271 D26 -2.25704 -0.00001 -0.01190 0.00026 -0.01164 -2.26868 D27 -1.21302 -0.00002 -0.01121 0.00051 -0.01070 -1.22372 D28 2.95926 -0.00005 -0.01094 0.00004 -0.01090 2.94836 D29 0.89365 -0.00003 -0.01143 0.00016 -0.01127 0.88238 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.023593 0.001800 NO RMS Displacement 0.005805 0.001200 NO Predicted change in Energy=-1.937467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501836 0.430516 1.446412 2 1 0 -1.989025 0.597078 2.387518 3 1 0 -3.363265 1.089721 1.413564 4 6 0 -2.953503 -1.008042 1.367626 5 6 0 -2.568716 -1.955576 2.196503 6 1 0 -3.628559 -1.247519 0.565113 7 1 0 -2.906762 -2.969288 2.094617 8 1 0 -1.901062 -1.756490 3.014868 9 6 0 -2.540737 1.768999 -1.808004 10 1 0 -3.030792 1.659641 -2.756768 11 1 0 -2.323517 2.774812 -1.497683 12 6 0 -2.220027 0.728943 -1.067478 13 6 0 -1.546771 0.816587 0.281128 14 1 0 -2.448658 -0.262111 -1.417658 15 1 0 -1.191269 1.828567 0.442118 16 1 0 -0.689117 0.152290 0.309018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084619 0.000000 3 H 1.085214 1.754942 0.000000 4 C 1.509854 2.132324 2.137902 0.000000 5 C 2.502108 2.624609 3.243168 1.316404 0.000000 6 H 2.204993 3.067861 2.500588 1.075675 2.070276 7 H 3.484652 3.694184 4.140988 2.092173 1.073437 8 H 2.757531 2.437332 3.578146 2.093134 1.074764 9 C 3.519130 4.390922 3.393593 4.238745 5.468941 10 H 4.411040 5.355185 4.222206 4.912549 6.149651 11 H 3.767654 4.466453 3.520791 4.787156 6.006971 12 C 2.547178 3.465219 2.755490 3.079745 4.240494 13 C 1.555342 2.163482 2.157931 2.547281 3.521068 14 H 2.947110 3.927955 3.267993 2.927300 3.993043 15 H 2.163502 2.436711 2.491419 3.465312 4.392604 16 H 2.158014 2.491537 3.041359 2.755805 3.396850 6 7 8 9 10 6 H 0.000000 7 H 2.413475 0.000000 8 H 3.040492 1.824602 0.000000 9 C 3.989288 6.149454 6.008190 0.000000 10 H 4.454638 6.706587 6.801325 1.073437 0.000000 11 H 4.705041 6.799962 6.408922 1.074776 1.824593 12 C 2.925016 4.913996 4.790058 1.316416 2.092186 13 C 2.945339 4.412614 3.770886 2.501905 3.484519 14 H 2.508900 4.458110 4.709598 2.070328 2.413551 15 H 3.926553 5.356593 4.469394 2.624436 3.693949 16 H 3.265787 4.224992 3.526169 3.244076 4.141811 11 12 13 14 15 11 H 0.000000 12 C 2.093172 0.000000 13 C 2.757200 1.509865 0.000000 14 H 3.040554 1.075680 2.205190 0.000000 15 H 2.437252 2.132228 1.084622 3.067692 0.000000 16 H 3.579533 2.137979 1.085191 2.499824 1.754930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597637 0.747910 0.496867 2 1 0 1.162503 1.664205 0.363723 3 1 0 0.200812 0.743293 1.506916 4 6 0 1.510144 -0.438589 0.298846 5 6 0 2.727914 -0.366769 -0.195921 6 1 0 1.108501 -1.395389 0.582209 7 1 0 3.337358 -1.240123 -0.330453 8 1 0 3.168424 0.570085 -0.484668 9 6 0 -2.726804 -0.367076 0.198244 10 1 0 -3.336413 -1.240405 0.332181 11 1 0 -3.165773 0.569221 0.491153 12 6 0 -1.510683 -0.438266 -0.300688 13 6 0 -0.598218 0.748459 -0.497626 14 1 0 -1.110611 -1.394458 -0.588310 15 1 0 -1.163201 1.664524 -0.363371 16 1 0 -0.201539 0.745030 -1.507712 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9313572 1.6566133 1.5527171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4667803394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000056 -0.000003 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530254 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028342 0.000007943 -0.000023463 2 1 -0.000022987 -0.000000151 0.000012977 3 1 -0.000010604 0.000004741 0.000007356 4 6 0.000009136 0.000017220 -0.000029517 5 6 0.000026602 -0.000006437 -0.000015370 6 1 -0.000015360 -0.000005579 0.000007901 7 1 -0.000003960 0.000005355 0.000007389 8 1 -0.000002651 0.000002761 0.000013998 9 6 -0.000030270 -0.000014438 -0.000010896 10 1 0.000010910 0.000003202 -0.000003477 11 1 0.000008681 -0.000001196 0.000000725 12 6 -0.000004146 0.000023918 0.000010749 13 6 -0.000029470 -0.000026353 0.000022512 14 1 0.000000094 0.000004771 -0.000001318 15 1 0.000014238 -0.000011775 0.000002303 16 1 0.000021446 -0.000003982 -0.000001869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030270 RMS 0.000014624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032321 RMS 0.000011074 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.70D-06 DEPred=-1.94D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 3.1832D+00 9.7292D-02 Trust test= 8.80D-01 RLast= 3.24D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00320 0.00638 0.01729 0.01780 Eigenvalues --- 0.03177 0.03202 0.03214 0.03391 0.04131 Eigenvalues --- 0.04656 0.05443 0.05544 0.09270 0.09389 Eigenvalues --- 0.12797 0.12805 0.14538 0.15899 0.16000 Eigenvalues --- 0.16001 0.16051 0.17189 0.20566 0.21696 Eigenvalues --- 0.22128 0.25421 0.29989 0.31774 0.34888 Eigenvalues --- 0.35200 0.35391 0.35455 0.35923 0.36538 Eigenvalues --- 0.36646 0.36752 0.36801 0.36921 0.44110 Eigenvalues --- 0.63045 0.71973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.37321133D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91719 0.09217 -0.02664 0.02296 -0.00568 Iteration 1 RMS(Cart)= 0.00107625 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04964 R2 2.05076 0.00001 0.00002 0.00001 0.00002 2.05078 R3 2.85321 -0.00002 -0.00010 0.00007 -0.00002 2.85319 R4 2.93917 -0.00003 0.00009 -0.00018 -0.00009 2.93908 R5 2.48764 0.00001 0.00005 -0.00003 0.00001 2.48766 R6 2.03273 0.00000 0.00002 -0.00001 0.00001 2.03274 R7 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02850 R8 2.03101 0.00001 -0.00001 0.00003 0.00002 2.03103 R9 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R10 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R11 2.48767 0.00000 0.00000 0.00000 0.00000 2.48766 R12 2.85323 0.00001 0.00005 -0.00004 0.00001 2.85324 R13 2.03274 0.00000 -0.00002 0.00002 0.00000 2.03274 R14 2.04964 -0.00001 -0.00002 0.00001 -0.00001 2.04963 R15 2.05071 0.00002 0.00001 0.00004 0.00005 2.05076 A1 1.88419 -0.00001 -0.00006 -0.00004 -0.00010 1.88409 A2 1.91031 0.00000 0.00001 -0.00009 -0.00008 1.91023 A3 1.89825 0.00002 0.00000 0.00014 0.00013 1.89839 A4 1.91742 0.00001 0.00006 0.00003 0.00010 1.91752 A5 1.89017 0.00002 0.00001 0.00008 0.00009 1.89026 A6 1.96178 -0.00003 -0.00003 -0.00012 -0.00015 1.96163 A7 2.17184 -0.00003 -0.00004 -0.00009 -0.00013 2.17172 A8 2.02504 0.00002 -0.00008 0.00019 0.00011 2.02514 A9 2.08627 0.00001 0.00012 -0.00010 0.00002 2.08629 A10 2.12695 0.00000 -0.00007 0.00009 0.00003 2.12698 A11 2.12667 0.00000 0.00007 -0.00008 -0.00001 2.12666 A12 2.02955 0.00000 0.00000 -0.00002 -0.00002 2.02954 A13 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A14 2.12696 0.00001 0.00004 -0.00001 0.00004 2.12699 A15 2.12670 -0.00001 -0.00004 0.00000 -0.00004 2.12666 A16 2.17150 0.00002 0.00013 -0.00001 0.00012 2.17162 A17 2.08633 -0.00001 -0.00008 0.00001 -0.00007 2.08626 A18 2.02532 -0.00001 -0.00004 0.00000 -0.00004 2.02527 A19 1.96165 -0.00001 -0.00003 -0.00005 -0.00008 1.96157 A20 1.89828 0.00001 0.00006 0.00000 0.00006 1.89834 A21 1.89030 0.00001 0.00006 -0.00003 0.00003 1.89033 A22 1.91016 0.00000 -0.00011 0.00017 0.00006 1.91022 A23 1.91753 0.00001 0.00003 0.00000 0.00003 1.91757 A24 1.88419 -0.00001 -0.00001 -0.00009 -0.00010 1.88409 D1 -0.19890 -0.00001 -0.00007 -0.00077 -0.00084 -0.19974 D2 2.95200 -0.00001 -0.00010 -0.00088 -0.00098 2.95101 D3 -2.26489 0.00000 -0.00004 -0.00069 -0.00073 -2.26562 D4 0.88601 0.00000 -0.00008 -0.00080 -0.00087 0.88514 D5 1.91236 0.00000 -0.00008 -0.00074 -0.00082 1.91154 D6 -1.21993 -0.00001 -0.00012 -0.00085 -0.00096 -1.22089 D7 -3.05553 0.00000 0.00109 0.00039 0.00148 -3.05405 D8 -0.93761 0.00000 0.00098 0.00057 0.00154 -0.93607 D9 1.10594 0.00000 0.00103 0.00044 0.00147 1.10741 D10 -1.01207 0.00001 0.00103 0.00046 0.00148 -1.01059 D11 1.10585 0.00001 0.00091 0.00063 0.00155 1.10739 D12 -3.13378 0.00000 0.00097 0.00051 0.00147 -3.13231 D13 1.10949 0.00001 0.00110 0.00048 0.00158 1.11107 D14 -3.05578 0.00001 0.00099 0.00066 0.00164 -3.05414 D15 -1.01223 0.00001 0.00104 0.00053 0.00157 -1.01066 D16 -3.12790 -0.00001 0.00005 -0.00030 -0.00025 -3.12815 D17 0.01723 0.00001 0.00002 0.00020 0.00022 0.01745 D18 0.00408 -0.00001 0.00008 -0.00018 -0.00010 0.00398 D19 -3.13397 0.00001 0.00005 0.00031 0.00037 -3.13361 D20 -3.12759 -0.00001 -0.00007 -0.00017 -0.00025 -3.12784 D21 0.00422 -0.00001 0.00005 -0.00023 -0.00018 0.00404 D22 0.01759 0.00000 -0.00002 0.00018 0.00016 0.01775 D23 -3.13379 0.00001 0.00011 0.00012 0.00023 -3.13356 D24 1.90840 0.00000 -0.00031 0.00029 -0.00002 1.90837 D25 -0.20271 0.00000 -0.00030 0.00020 -0.00009 -0.20280 D26 -2.26868 0.00001 -0.00024 0.00022 -0.00002 -2.26870 D27 -1.22372 0.00000 -0.00043 0.00035 -0.00009 -1.22381 D28 2.94836 0.00000 -0.00042 0.00026 -0.00015 2.94821 D29 0.88238 0.00000 -0.00036 0.00028 -0.00008 0.88230 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-7.925126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502493 0.430346 1.446032 2 1 0 -1.990249 0.597559 2.387334 3 1 0 -3.364143 1.089249 1.412504 4 6 0 -2.953491 -1.008440 1.367793 5 6 0 -2.567919 -1.955446 2.196921 6 1 0 -3.628776 -1.248553 0.565658 7 1 0 -2.905599 -2.969341 2.095692 8 1 0 -1.900269 -1.755620 3.015120 9 6 0 -2.540349 1.769742 -1.807970 10 1 0 -3.030300 1.660972 -2.756850 11 1 0 -2.322219 2.775307 -1.497476 12 6 0 -2.220407 0.729297 -1.067660 13 6 0 -1.547064 0.815985 0.280967 14 1 0 -2.449764 -0.261488 -1.418132 15 1 0 -1.190647 1.827587 0.442279 16 1 0 -0.689928 0.150974 0.308683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084620 0.000000 3 H 1.085227 1.754889 0.000000 4 C 1.509843 2.132259 2.137974 0.000000 5 C 2.502023 2.624460 3.243369 1.316411 0.000000 6 H 2.205057 3.067801 2.500499 1.075679 2.070298 7 H 3.484599 3.694008 4.141155 2.092191 1.073433 8 H 2.757383 2.437142 3.578349 2.093141 1.074773 9 C 3.519083 4.390580 3.393105 4.239629 5.469637 10 H 4.411036 5.354921 4.221592 4.913690 6.150782 11 H 3.767702 4.465930 3.520850 4.788007 6.007408 12 C 2.547076 3.465156 2.754798 3.080353 4.241002 13 C 1.555293 2.163539 2.157968 2.547107 3.520490 14 H 2.947007 3.928190 3.266967 2.927978 3.994003 15 H 2.163502 2.436303 2.492101 3.465147 4.391695 16 H 2.158009 2.492200 3.041415 2.754936 3.395481 6 7 8 9 10 6 H 0.000000 7 H 2.413525 0.000000 8 H 3.040513 1.824597 0.000000 9 C 3.991101 6.150682 6.008334 0.000000 10 H 4.456745 6.708392 6.801890 1.073432 0.000000 11 H 4.706916 6.800895 6.408655 1.074778 1.824594 12 C 2.926281 4.914897 4.790240 1.316415 2.092202 13 C 2.945656 4.412203 3.770080 2.501984 3.484584 14 H 2.509938 4.459508 4.710424 2.070283 2.413512 15 H 3.927128 5.355871 4.467936 2.624627 3.694119 16 H 3.265201 4.223620 3.524886 3.244178 4.141851 11 12 13 14 15 11 H 0.000000 12 C 2.093147 0.000000 13 C 2.757293 1.509868 0.000000 14 H 3.040507 1.075681 2.205165 0.000000 15 H 2.437474 2.132267 1.084617 3.067693 0.000000 16 H 3.579624 2.138023 1.085215 2.499808 1.754879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597482 0.747317 0.497234 2 1 0 1.162128 1.663861 0.364851 3 1 0 0.200272 0.742102 1.507142 4 6 0 1.510511 -0.438711 0.298885 5 6 0 2.728115 -0.366091 -0.196196 6 1 0 1.109552 -1.395768 0.582363 7 1 0 3.338152 -1.239014 -0.330804 8 1 0 3.168049 0.571102 -0.484751 9 6 0 -2.727299 -0.366339 0.198002 10 1 0 -3.337407 -1.239290 0.332090 11 1 0 -3.166055 0.570370 0.489922 12 6 0 -1.510992 -0.438337 -0.300357 13 6 0 -0.597865 0.747799 -0.497794 14 1 0 -1.111251 -1.394909 -0.587176 15 1 0 -1.162423 1.664267 -0.364553 16 1 0 -0.200727 0.743450 -1.507722 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9381995 1.6561820 1.5525506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4650120572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000018 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530329 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016011 0.000004830 -0.000006040 2 1 -0.000006625 -0.000001416 0.000004648 3 1 -0.000000698 -0.000003478 0.000000466 4 6 -0.000012243 0.000006896 -0.000004231 5 6 -0.000004884 0.000001059 0.000002733 6 1 -0.000002185 -0.000005247 -0.000001076 7 1 0.000006566 -0.000000158 -0.000003922 8 1 0.000004429 -0.000000366 0.000000792 9 6 0.000010724 -0.000000662 -0.000005256 10 1 -0.000003073 0.000000011 0.000001877 11 1 -0.000002745 0.000000806 0.000002190 12 6 -0.000001240 -0.000002222 -0.000001543 13 6 -0.000005282 -0.000003109 0.000012332 14 1 -0.000005440 -0.000001123 0.000003884 15 1 0.000003264 0.000000952 -0.000004459 16 1 0.000003420 0.000003227 -0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016011 RMS 0.000005061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012643 RMS 0.000004106 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.51D-08 DEPred=-7.93D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 5.13D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00323 0.00570 0.01727 0.01860 Eigenvalues --- 0.03174 0.03193 0.03214 0.03786 0.04143 Eigenvalues --- 0.04790 0.05452 0.05649 0.09149 0.09338 Eigenvalues --- 0.12723 0.12860 0.14553 0.15866 0.16000 Eigenvalues --- 0.16018 0.16058 0.17130 0.20358 0.21757 Eigenvalues --- 0.22219 0.25365 0.29519 0.31790 0.34887 Eigenvalues --- 0.35196 0.35384 0.35554 0.35939 0.36535 Eigenvalues --- 0.36660 0.36753 0.36803 0.36896 0.43752 Eigenvalues --- 0.63048 0.71954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.87781454D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97459 0.02393 -0.00057 -0.00116 0.00321 Iteration 1 RMS(Cart)= 0.00047783 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R2 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R3 2.85319 0.00000 -0.00002 0.00004 0.00002 2.85321 R4 2.93908 -0.00001 0.00001 -0.00004 -0.00003 2.93905 R5 2.48766 0.00000 0.00001 -0.00001 0.00000 2.48766 R6 2.03274 0.00000 0.00001 0.00000 0.00000 2.03274 R7 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R8 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 R9 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R10 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R11 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R12 2.85324 0.00000 0.00001 -0.00001 0.00000 2.85323 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R15 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 A1 1.88409 0.00000 -0.00001 -0.00002 -0.00003 1.88406 A2 1.91023 0.00000 0.00001 -0.00006 -0.00004 1.91019 A3 1.89839 0.00001 0.00001 0.00007 0.00007 1.89846 A4 1.91752 0.00000 0.00001 -0.00001 -0.00001 1.91751 A5 1.89026 0.00001 0.00000 0.00006 0.00006 1.89032 A6 1.96163 -0.00001 -0.00001 -0.00003 -0.00004 1.96159 A7 2.17172 -0.00001 0.00001 -0.00005 -0.00005 2.17167 A8 2.02514 0.00001 -0.00001 0.00008 0.00007 2.02521 A9 2.08629 0.00000 0.00001 -0.00003 -0.00002 2.08627 A10 2.12698 0.00000 -0.00001 0.00003 0.00001 2.12699 A11 2.12666 0.00000 0.00002 -0.00002 -0.00001 2.12666 A12 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A13 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A14 2.12699 0.00000 0.00001 -0.00001 0.00000 2.12700 A15 2.12666 0.00000 -0.00001 0.00001 0.00000 2.12665 A16 2.17162 0.00000 0.00002 0.00000 0.00001 2.17163 A17 2.08626 0.00000 -0.00001 0.00001 0.00000 2.08625 A18 2.02527 0.00000 -0.00001 0.00000 -0.00001 2.02526 A19 1.96157 -0.00001 -0.00001 -0.00002 -0.00003 1.96154 A20 1.89834 0.00001 0.00002 0.00006 0.00008 1.89842 A21 1.89033 0.00000 0.00000 0.00001 0.00002 1.89035 A22 1.91022 0.00000 -0.00001 0.00000 -0.00002 1.91020 A23 1.91757 0.00000 0.00000 -0.00001 -0.00001 1.91756 A24 1.88409 0.00000 0.00000 -0.00005 -0.00005 1.88404 D1 -0.19974 -0.00001 0.00002 -0.00058 -0.00056 -0.20030 D2 2.95101 0.00000 0.00004 -0.00039 -0.00035 2.95066 D3 -2.26562 0.00000 0.00002 -0.00051 -0.00049 -2.26610 D4 0.88514 0.00000 0.00004 -0.00032 -0.00028 0.88486 D5 1.91154 0.00000 0.00003 -0.00055 -0.00052 1.91102 D6 -1.22089 0.00000 0.00005 -0.00036 -0.00032 -1.22121 D7 -3.05405 0.00000 0.00017 0.00004 0.00021 -3.05384 D8 -0.93607 0.00000 0.00016 0.00007 0.00023 -0.93584 D9 1.10741 0.00000 0.00018 0.00005 0.00023 1.10764 D10 -1.01059 0.00000 0.00016 0.00009 0.00025 -1.01034 D11 1.10739 0.00000 0.00015 0.00012 0.00027 1.10766 D12 -3.13231 0.00000 0.00017 0.00010 0.00027 -3.13204 D13 1.11107 0.00000 0.00016 0.00009 0.00025 1.11131 D14 -3.05414 0.00000 0.00015 0.00012 0.00027 -3.05387 D15 -1.01066 0.00000 0.00017 0.00010 0.00027 -1.01039 D16 -3.12815 0.00001 0.00003 0.00025 0.00028 -3.12787 D17 0.01745 0.00000 0.00001 0.00004 0.00005 0.01750 D18 0.00398 0.00000 0.00002 0.00005 0.00007 0.00405 D19 -3.13361 0.00000 -0.00001 -0.00015 -0.00016 -3.13377 D20 -3.12784 0.00000 0.00000 0.00007 0.00007 -3.12776 D21 0.00404 0.00000 0.00001 0.00002 0.00003 0.00407 D22 0.01775 0.00000 -0.00001 -0.00005 -0.00006 0.01769 D23 -3.13356 0.00000 0.00000 -0.00009 -0.00010 -3.13366 D24 1.90837 0.00000 0.00001 0.00056 0.00057 1.90895 D25 -0.20280 0.00000 0.00000 0.00050 0.00050 -0.20230 D26 -2.26870 0.00000 0.00001 0.00056 0.00057 -2.26813 D27 -1.22381 0.00001 0.00000 0.00061 0.00061 -1.22320 D28 2.94821 0.00000 -0.00001 0.00054 0.00053 2.94874 D29 0.88230 0.00000 0.00000 0.00061 0.00060 0.88291 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001855 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.336801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502782 0.430373 1.446077 2 1 0 -1.990675 0.597673 2.387437 3 1 0 -3.364497 1.089187 1.412451 4 6 0 -2.953648 -1.008469 1.367919 5 6 0 -2.567592 -1.955447 2.196853 6 1 0 -3.629081 -1.248713 0.565945 7 1 0 -2.904958 -2.969441 2.095591 8 1 0 -1.899659 -1.755536 3.014807 9 6 0 -2.539940 1.769824 -1.808136 10 1 0 -3.029994 1.661135 -2.756971 11 1 0 -2.321237 2.775331 -1.497851 12 6 0 -2.220661 0.729360 -1.067567 13 6 0 -1.547297 0.815933 0.281054 14 1 0 -2.450660 -0.261365 -1.417790 15 1 0 -1.190696 1.827475 0.442341 16 1 0 -0.690238 0.150809 0.308736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084621 0.000000 3 H 1.085228 1.754871 0.000000 4 C 1.509853 2.132236 2.137976 0.000000 5 C 2.501999 2.624419 3.243477 1.316411 0.000000 6 H 2.205110 3.067792 2.500471 1.075680 2.070287 7 H 3.484588 3.693967 4.141295 2.092197 1.073431 8 H 2.757331 2.437104 3.578512 2.093142 1.074778 9 C 3.519292 4.390725 3.393426 4.239976 5.469766 10 H 4.411160 5.355004 4.221740 4.913993 6.150922 11 H 3.768089 4.466198 3.521552 4.788499 6.007644 12 C 2.547036 3.465154 2.754692 3.080408 4.240871 13 C 1.555277 2.163579 2.157995 2.547066 3.520204 14 H 2.946685 3.928013 3.266398 2.927685 3.993649 15 H 2.163551 2.436345 2.492307 3.465152 4.391429 16 H 2.158012 2.492353 3.041447 2.754782 3.394960 6 7 8 9 10 6 H 0.000000 7 H 2.413519 0.000000 8 H 3.040509 1.824596 0.000000 9 C 3.991749 6.150851 6.008237 0.000000 10 H 4.457341 6.708593 6.801817 1.073430 0.000000 11 H 4.707721 6.801174 6.408632 1.074780 1.824596 12 C 2.926565 4.914770 4.789941 1.316415 2.092202 13 C 2.945803 4.411899 3.769618 2.501992 3.484587 14 H 2.509729 4.459138 4.709997 2.070282 2.413511 15 H 3.927332 5.355590 4.467458 2.624582 3.694088 16 H 3.265214 4.223009 3.524156 3.244034 4.141751 11 12 13 14 15 11 H 0.000000 12 C 2.093145 0.000000 13 C 2.757304 1.509865 0.000000 14 H 3.040507 1.075681 2.205155 0.000000 15 H 2.437396 2.132255 1.084618 3.067711 0.000000 16 H 3.579389 2.138019 1.085222 2.499974 1.754855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597510 0.747302 0.497368 2 1 0 1.162150 1.663852 0.365010 3 1 0 0.200284 0.742101 1.507270 4 6 0 1.510631 -0.438681 0.299095 5 6 0 2.728039 -0.366006 -0.196460 6 1 0 1.109891 -1.395750 0.582845 7 1 0 3.338097 -1.238883 -0.331248 8 1 0 3.167712 0.571184 -0.485442 9 6 0 -2.727511 -0.366171 0.197653 10 1 0 -3.337628 -1.239072 0.332014 11 1 0 -3.166428 0.570692 0.488841 12 6 0 -1.510948 -0.438417 -0.300046 13 6 0 -0.597754 0.747622 -0.497736 14 1 0 -1.111011 -1.395150 -0.586057 15 1 0 -1.162308 1.664144 -0.364834 16 1 0 -0.200559 0.742984 -1.507647 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9395211 1.6561219 1.5525236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4651888265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000003 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530345 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001866 0.000001212 0.000004832 2 1 0.000000040 0.000000805 0.000000101 3 1 0.000003385 0.000000291 -0.000002766 4 6 0.000000067 0.000000031 -0.000008258 5 6 0.000009005 -0.000002443 -0.000002205 6 1 -0.000004927 0.000000409 0.000001573 7 1 -0.000001804 0.000000497 0.000000790 8 1 -0.000002346 0.000000225 0.000001954 9 6 0.000002789 0.000001282 0.000002120 10 1 0.000000389 -0.000000430 -0.000000740 11 1 0.000000044 -0.000000268 -0.000000303 12 6 -0.000003624 -0.000003827 -0.000002906 13 6 0.000005185 -0.000000546 0.000003804 14 1 -0.000002073 -0.000000927 0.000001798 15 1 -0.000002466 0.000002105 0.000000226 16 1 -0.000001798 0.000001585 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009005 RMS 0.000002762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007788 RMS 0.000001992 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.61D-08 DEPred=-1.34D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.94D-03 DXMaxT set to 1.89D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00256 0.00405 0.01733 0.01928 Eigenvalues --- 0.03165 0.03187 0.03230 0.04116 0.04464 Eigenvalues --- 0.04884 0.05464 0.05662 0.09336 0.10045 Eigenvalues --- 0.12737 0.12885 0.14553 0.15911 0.16000 Eigenvalues --- 0.16045 0.16062 0.17145 0.20598 0.21744 Eigenvalues --- 0.22245 0.24819 0.29284 0.31803 0.34873 Eigenvalues --- 0.35193 0.35392 0.35657 0.35943 0.36534 Eigenvalues --- 0.36686 0.36736 0.36803 0.36906 0.43491 Eigenvalues --- 0.63053 0.71953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.21806922D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37724 -0.29557 -0.09123 0.00450 0.00506 Iteration 1 RMS(Cart)= 0.00053131 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R2 2.05078 0.00000 0.00000 -0.00001 -0.00001 2.05078 R3 2.85321 0.00000 0.00000 0.00002 0.00002 2.85323 R4 2.93905 0.00000 -0.00002 -0.00001 -0.00004 2.93901 R5 2.48766 0.00000 0.00001 0.00000 0.00000 2.48766 R6 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R7 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R8 2.03104 0.00000 0.00000 0.00000 0.00001 2.03104 R9 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R10 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R11 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R12 2.85323 0.00000 0.00001 -0.00001 0.00000 2.85323 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R15 2.05077 0.00000 0.00001 0.00000 0.00000 2.05078 A1 1.88406 0.00000 -0.00002 0.00001 -0.00001 1.88405 A2 1.91019 0.00000 -0.00001 -0.00001 -0.00002 1.91017 A3 1.89846 0.00000 0.00005 -0.00001 0.00003 1.89849 A4 1.91751 0.00000 0.00000 0.00001 0.00002 1.91752 A5 1.89032 0.00000 0.00002 0.00000 0.00002 1.89034 A6 1.96159 -0.00001 -0.00005 0.00000 -0.00005 1.96154 A7 2.17167 0.00000 -0.00001 -0.00003 -0.00005 2.17162 A8 2.02521 0.00000 0.00003 0.00002 0.00005 2.02526 A9 2.08627 0.00000 -0.00002 0.00001 -0.00001 2.08626 A10 2.12699 0.00000 0.00000 0.00001 0.00001 2.12700 A11 2.12666 0.00000 0.00000 0.00000 0.00000 2.12665 A12 2.02953 0.00000 0.00000 0.00000 -0.00001 2.02952 A13 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A14 2.12700 0.00000 0.00000 0.00000 0.00000 2.12700 A15 2.12665 0.00000 -0.00001 0.00000 0.00000 2.12665 A16 2.17163 0.00000 0.00001 -0.00001 0.00000 2.17164 A17 2.08625 0.00000 -0.00001 0.00002 0.00001 2.08627 A18 2.02526 0.00000 0.00000 -0.00001 -0.00001 2.02524 A19 1.96154 0.00000 -0.00003 0.00001 -0.00002 1.96152 A20 1.89842 0.00000 0.00005 0.00001 0.00005 1.89847 A21 1.89035 0.00000 0.00001 -0.00001 -0.00001 1.89034 A22 1.91020 0.00000 0.00001 -0.00002 0.00000 1.91020 A23 1.91756 0.00000 -0.00001 0.00000 -0.00001 1.91755 A24 1.88404 0.00000 -0.00003 0.00002 -0.00001 1.88403 D1 -0.20030 0.00000 -0.00021 -0.00054 -0.00075 -0.20105 D2 2.95066 0.00000 -0.00014 -0.00060 -0.00074 2.94992 D3 -2.26610 0.00000 -0.00019 -0.00056 -0.00074 -2.26685 D4 0.88486 0.00000 -0.00012 -0.00062 -0.00074 0.88412 D5 1.91102 0.00000 -0.00019 -0.00056 -0.00075 1.91026 D6 -1.22121 0.00000 -0.00012 -0.00062 -0.00074 -1.22195 D7 -3.05384 0.00000 0.00013 -0.00028 -0.00015 -3.05399 D8 -0.93584 0.00000 0.00016 -0.00030 -0.00014 -0.93597 D9 1.10764 0.00000 0.00016 -0.00028 -0.00012 1.10752 D10 -1.01034 0.00000 0.00015 -0.00027 -0.00013 -1.01046 D11 1.10766 0.00000 0.00017 -0.00029 -0.00011 1.10755 D12 -3.13204 0.00000 0.00017 -0.00027 -0.00010 -3.13214 D13 1.11131 0.00000 0.00014 -0.00026 -0.00012 1.11119 D14 -3.05387 0.00000 0.00017 -0.00027 -0.00011 -3.05398 D15 -1.01039 0.00000 0.00016 -0.00026 -0.00009 -1.01049 D16 -3.12787 0.00000 0.00007 -0.00005 0.00002 -3.12785 D17 0.01750 0.00000 0.00005 0.00004 0.00009 0.01759 D18 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D19 -3.13377 0.00000 -0.00002 0.00010 0.00008 -3.13369 D20 -3.12776 0.00000 0.00001 -0.00005 -0.00004 -3.12780 D21 0.00407 0.00000 -0.00002 0.00002 0.00001 0.00408 D22 0.01769 0.00000 0.00000 -0.00005 -0.00004 0.01765 D23 -3.13366 0.00000 -0.00002 0.00002 0.00000 -3.13366 D24 1.90895 0.00000 0.00029 0.00026 0.00055 1.90950 D25 -0.20230 0.00000 0.00025 0.00026 0.00050 -0.20180 D26 -2.26813 0.00000 0.00028 0.00025 0.00052 -2.26761 D27 -1.22320 0.00000 0.00032 0.00019 0.00051 -1.22269 D28 2.94874 0.00000 0.00028 0.00019 0.00046 2.94920 D29 0.88291 0.00000 0.00031 0.00018 0.00048 0.88339 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-8.050831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0846 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5553 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3164 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0757 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0748 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3164 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5099 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0846 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9485 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4457 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.7737 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.865 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.3072 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.3909 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.4273 -DE/DX = 0.0 ! ! A8 A(1,4,6) 116.036 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.5345 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8677 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.8484 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2835 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2835 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8679 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8483 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.4254 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.5336 -DE/DX = 0.0 ! ! A18 A(13,12,14) 116.0388 -DE/DX = 0.0 ! ! A19 A(1,13,12) 112.3882 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.7716 -DE/DX = 0.0 ! ! A21 A(1,13,16) 108.3089 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.4466 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.868 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9477 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -11.4762 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 169.0605 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -129.8382 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 50.6985 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 109.4933 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -69.97 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -174.9719 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -53.6194 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 63.4633 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -57.888 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 63.4644 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -179.4528 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 63.6736 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -174.974 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -57.8912 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.2138 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 1.0025 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.2319 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.5518 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.2077 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.2332 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 1.0135 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.5456 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) 109.3746 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) -11.5912 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -129.9545 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) -70.084 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 168.9502 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 50.587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502782 0.430373 1.446077 2 1 0 -1.990675 0.597673 2.387437 3 1 0 -3.364497 1.089187 1.412451 4 6 0 -2.953648 -1.008469 1.367919 5 6 0 -2.567592 -1.955447 2.196853 6 1 0 -3.629081 -1.248713 0.565945 7 1 0 -2.904958 -2.969441 2.095591 8 1 0 -1.899659 -1.755536 3.014807 9 6 0 -2.539940 1.769824 -1.808136 10 1 0 -3.029994 1.661135 -2.756971 11 1 0 -2.321237 2.775331 -1.497851 12 6 0 -2.220661 0.729360 -1.067567 13 6 0 -1.547297 0.815933 0.281054 14 1 0 -2.450660 -0.261365 -1.417790 15 1 0 -1.190696 1.827475 0.442341 16 1 0 -0.690238 0.150809 0.308736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084621 0.000000 3 H 1.085228 1.754871 0.000000 4 C 1.509853 2.132236 2.137976 0.000000 5 C 2.501999 2.624419 3.243477 1.316411 0.000000 6 H 2.205110 3.067792 2.500471 1.075680 2.070287 7 H 3.484588 3.693967 4.141295 2.092197 1.073431 8 H 2.757331 2.437104 3.578512 2.093142 1.074778 9 C 3.519292 4.390725 3.393426 4.239976 5.469766 10 H 4.411160 5.355004 4.221740 4.913993 6.150922 11 H 3.768089 4.466198 3.521552 4.788499 6.007644 12 C 2.547036 3.465154 2.754692 3.080408 4.240871 13 C 1.555277 2.163579 2.157995 2.547066 3.520204 14 H 2.946685 3.928013 3.266398 2.927685 3.993649 15 H 2.163551 2.436345 2.492307 3.465152 4.391429 16 H 2.158012 2.492353 3.041447 2.754782 3.394960 6 7 8 9 10 6 H 0.000000 7 H 2.413519 0.000000 8 H 3.040509 1.824596 0.000000 9 C 3.991749 6.150851 6.008237 0.000000 10 H 4.457341 6.708593 6.801817 1.073430 0.000000 11 H 4.707721 6.801174 6.408632 1.074780 1.824596 12 C 2.926565 4.914770 4.789941 1.316415 2.092202 13 C 2.945803 4.411899 3.769618 2.501992 3.484587 14 H 2.509729 4.459138 4.709997 2.070282 2.413511 15 H 3.927332 5.355590 4.467458 2.624582 3.694088 16 H 3.265214 4.223009 3.524156 3.244034 4.141751 11 12 13 14 15 11 H 0.000000 12 C 2.093145 0.000000 13 C 2.757304 1.509865 0.000000 14 H 3.040507 1.075681 2.205155 0.000000 15 H 2.437396 2.132255 1.084618 3.067711 0.000000 16 H 3.579389 2.138019 1.085222 2.499974 1.754855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597510 0.747302 0.497368 2 1 0 1.162150 1.663852 0.365010 3 1 0 0.200284 0.742101 1.507270 4 6 0 1.510631 -0.438681 0.299095 5 6 0 2.728039 -0.366006 -0.196460 6 1 0 1.109891 -1.395750 0.582845 7 1 0 3.338097 -1.238883 -0.331248 8 1 0 3.167712 0.571184 -0.485442 9 6 0 -2.727511 -0.366171 0.197653 10 1 0 -3.337628 -1.239072 0.332014 11 1 0 -3.166428 0.570692 0.488841 12 6 0 -1.510948 -0.438417 -0.300046 13 6 0 -0.597754 0.747622 -0.497736 14 1 0 -1.111011 -1.395150 -0.586057 15 1 0 -1.162308 1.664144 -0.364834 16 1 0 -0.200559 0.742984 -1.507647 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9395211 1.6561219 1.5525236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53461 -0.50903 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32005 0.33532 0.34621 0.36221 0.37547 Alpha virt. eigenvalues -- 0.38048 0.39775 0.45085 0.49786 0.52815 Alpha virt. eigenvalues -- 0.58396 0.61658 0.85081 0.89124 0.94310 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02240 1.03406 Alpha virt. eigenvalues -- 1.09215 1.09388 1.11381 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20939 1.28288 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37778 1.39430 1.41413 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45672 1.63143 1.64853 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99122 2.09028 2.35750 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452923 0.391614 0.382225 0.269559 -0.081013 -0.038324 2 H 0.391614 0.496416 -0.022052 -0.050746 0.001133 0.002160 3 H 0.382225 -0.022052 0.503037 -0.046039 0.001471 -0.000699 4 C 0.269559 -0.050746 -0.046039 5.292880 0.541343 0.398308 5 C -0.081013 0.001133 0.001471 0.541343 5.196528 -0.041778 6 H -0.038324 0.002160 -0.000699 0.398308 -0.041778 0.454063 7 H 0.002589 0.000060 -0.000060 -0.051312 0.396485 -0.001997 8 H -0.001877 0.002310 0.000056 -0.054865 0.399739 0.002280 9 C 0.000613 -0.000035 0.001362 0.000114 0.000000 0.000110 10 H -0.000067 0.000001 -0.000012 0.000002 0.000000 -0.000002 11 H 0.000052 -0.000002 0.000085 0.000000 0.000000 0.000000 12 C -0.089727 0.003776 -0.000138 0.000244 0.000114 0.001730 13 C 0.249690 -0.039386 -0.048033 -0.089699 0.000615 -0.000605 14 H -0.000595 -0.000032 0.000241 0.001721 0.000109 0.000276 15 H -0.039391 -0.002240 -0.000590 0.003775 -0.000035 -0.000032 16 H -0.048021 -0.000589 0.003401 -0.000135 0.001355 0.000242 7 8 9 10 11 12 1 C 0.002589 -0.001877 0.000613 -0.000067 0.000052 -0.089727 2 H 0.000060 0.002310 -0.000035 0.000001 -0.000002 0.003776 3 H -0.000060 0.000056 0.001362 -0.000012 0.000085 -0.000138 4 C -0.051312 -0.054865 0.000114 0.000002 0.000000 0.000244 5 C 0.396485 0.399739 0.000000 0.000000 0.000000 0.000114 6 H -0.001997 0.002280 0.000110 -0.000002 0.000000 0.001730 7 H 0.466167 -0.021692 0.000000 0.000000 0.000000 0.000002 8 H -0.021692 0.469888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 5.196576 0.396484 0.399740 0.541297 10 H 0.000000 0.000000 0.396484 0.466155 -0.021692 -0.051306 11 H 0.000000 0.000000 0.399740 -0.021692 0.469886 -0.054866 12 C 0.000002 0.000000 0.541297 -0.051306 -0.054866 5.292932 13 C -0.000067 0.000052 -0.081039 0.002588 -0.001877 0.269571 14 H -0.000002 0.000000 -0.041785 -0.001997 0.002280 0.398323 15 H 0.000001 -0.000002 0.001127 0.000060 0.002309 -0.050734 16 H -0.000012 0.000085 0.001480 -0.000060 0.000056 -0.046020 13 14 15 16 1 C 0.249690 -0.000595 -0.039391 -0.048021 2 H -0.039386 -0.000032 -0.002240 -0.000589 3 H -0.048033 0.000241 -0.000590 0.003401 4 C -0.089699 0.001721 0.003775 -0.000135 5 C 0.000615 0.000109 -0.000035 0.001355 6 H -0.000605 0.000276 -0.000032 0.000242 7 H -0.000067 -0.000002 0.000001 -0.000012 8 H 0.000052 0.000000 -0.000002 0.000085 9 C -0.081039 -0.041785 0.001127 0.001480 10 H 0.002588 -0.001997 0.000060 -0.000060 11 H -0.001877 0.002280 0.002309 0.000056 12 C 0.269571 0.398323 -0.050734 -0.046020 13 C 5.452931 -0.038317 0.391621 0.382231 14 H -0.038317 0.454069 0.002159 -0.000705 15 H 0.391621 0.002159 0.496388 -0.022055 16 H 0.382231 -0.000705 -0.022055 0.503021 Mulliken charges: 1 1 C -0.450250 2 H 0.217614 3 H 0.225743 4 C -0.215151 5 C -0.416067 6 H 0.224267 7 H 0.209840 8 H 0.204027 9 C -0.416044 10 H 0.209846 11 H 0.204030 12 C -0.215199 13 C -0.450276 14 H 0.224254 15 H 0.217640 16 H 0.225726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C 0.009115 5 C -0.002201 9 C -0.002168 12 C 0.009055 13 C -0.006909 Electronic spatial extent (au): = 815.9188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1281 Z= -0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8384 YY= -36.5654 ZZ= -41.5256 XY= 0.0024 XZ= -2.1781 YZ= 0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1381 YY= 2.4111 ZZ= -2.5491 XY= 0.0024 XZ= -2.1781 YZ= 0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0200 YYY= -1.6794 ZZZ= -0.0022 XYY= 0.0002 XXY= -0.4872 XXZ= 0.0147 XZZ= -0.0110 YZZ= 1.2947 YYZ= -0.0037 XYZ= -0.7466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4988 YYYY= -147.2688 ZZZZ= -92.3474 XXXY= 0.0317 XXXZ= -35.2073 YYYX= 0.0037 YYYZ= 0.0108 ZZZX= -2.2361 ZZZY= 0.0063 XXYY= -156.3893 XXZZ= -180.4463 YYZZ= -42.6954 XXYZ= 0.0185 YYXZ= -1.9387 ZZXY= 0.0017 N-N= 2.164651888265D+02 E-N=-9.711173903845D+02 KE= 2.312815375399D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|LKB10|31-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.502 7823798,0.4303732516,1.4460770469|H,-1.9906753368,0.5976734504,2.38743 7167|H,-3.3644972014,1.0891872531,1.4124506777|C,-2.9536484401,-1.0084 691139,1.3679188731|C,-2.5675916929,-1.9554467339,2.1968526313|H,-3.62 90810435,-1.2487132754,0.5659453848|H,-2.9049584581,-2.9694412467,2.09 55913921|H,-1.8996592393,-1.7555364248,3.0148069976|C,-2.539939718,1.7 69823993,-1.8081364367|H,-3.0299937726,1.6611346251,-2.7569707639|H,-2 .3212373097,2.7753307392,-1.4978511065|C,-2.2206610614,0.7293597095,-1 .0675674084|C,-1.547297029,0.8159332263,0.2810537323|H,-2.4506601259,- 0.2613648135,-1.4177902426|H,-1.1906958059,1.8274753879,0.4423411994|H ,-0.6902379055,0.150809412,0.308736226||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6915303|RMSD=4.159e-009|RMSF=2.762e-006|Dipole=0.023941,0 .032448,0.0302101|Quadrupole=-1.2542374,1.3283903,-0.0741529,0.3265304 ,2.0480981,0.2390684|PG=C01 [X(C6H10)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:17:24 2013.