Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3728. 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\lkbgauche6attempt.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 0.02293 -0.00949 -0.31323 H 0.91673 -0.12507 0.29442 H -0.33765 1.00405 -0.17242 C -1.0218 -0.9965 0.14426 C -2.23851 -1.10425 0.63309 H -1.41886 -1.93956 -0.19121 H -2.85017 -1.96581 0.44459 H -2.67595 -0.33358 1.24092 C -2.07274 0.08025 -2.58778 H -2.75492 -0.1843 -3.373 H -2.51121 0.4694 -1.68719 C -0.7716 -0.06118 -2.72188 C 0.41133 -0.22029 -1.79976 H -0.92483 -0.3312 -3.75298 H 1.17218 0.51023 -2.06229 H 0.84887 -1.20523 -1.92452 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) 143.79 estimate D2E/DX2 ! ! A8 A(1,4,6) 137.2238 estimate D2E/DX2 ! ! A9 A(5,4,6) 72.7237 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) 136.44 estimate D2E/DX2 ! ! A17 A(9,12,14) 89.0733 estimate D2E/DX2 ! ! A18 A(13,12,14) 132.1101 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) 119.84 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -102.772 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 2.0913 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 139.4793 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -120.0062 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 17.3819 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) 151.5207 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -28.3134 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.3054 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.5287 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -156.6547 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 6.3226 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 23.5112 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -173.5115 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -8.38 estimate D2E/DX2 ! ! D25 D(9,12,13,15) -128.5338 estimate D2E/DX2 ! ! D26 D(9,12,13,16) 113.7174 estimate D2E/DX2 ! ! D27 D(14,12,13,1) -165.1411 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 74.7051 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -43.0437 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022928 -0.009488 -0.313231 2 1 0 0.916727 -0.125066 0.294421 3 1 0 -0.337651 1.004052 -0.172418 4 6 0 -1.021799 -0.996498 0.144257 5 6 0 -2.238515 -1.104253 0.633085 6 1 0 -1.418857 -1.939561 -0.191206 7 1 0 -2.850167 -1.965815 0.444587 8 1 0 -2.675947 -0.333582 1.240924 9 6 0 -2.072741 0.080250 -2.587778 10 1 0 -2.754923 -0.184300 -3.373003 11 1 0 -2.511206 0.469404 -1.687191 12 6 0 -0.771597 -0.061180 -2.721880 13 6 0 0.411327 -0.220292 -1.799756 14 1 0 -0.924828 -0.331203 -3.752979 15 1 0 1.172177 0.510229 -2.062287 16 1 0 0.848866 -1.205230 -1.924517 --------------------------------------------------------------------- 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 2.684800 3.321002 2.950774 1.315660 0.000000 6 H 2.412222 2.997195 3.135955 1.076828 1.431445 7 H 3.557552 4.195283 3.938723 2.091101 1.073284 8 H 3.131191 3.721109 3.042108 2.092448 1.074592 9 C 3.094099 4.157661 3.114147 3.118955 3.435766 10 H 4.136329 5.189849 4.183196 4.004310 4.142673 11 H 2.922147 4.003862 2.702726 2.778741 2.816814 12 C 2.536835 3.457252 2.796924 3.025253 3.807314 13 C 1.550822 2.156403 2.169842 2.536835 3.704290 14 H 3.582402 4.451434 3.866277 3.954803 4.643376 15 H 2.156403 2.454166 2.468815 3.457252 4.637284 16 H 2.169842 2.468815 3.059183 2.796924 4.010417 6 7 8 9 10 6 H 0.000000 7 H 1.566388 0.000000 8 H 2.492075 1.824469 0.000000 9 C 3.201681 3.739787 3.897957 0.000000 10 H 3.871673 4.213889 4.617017 1.073284 0.000000 11 H 3.038801 3.254176 3.040688 1.074592 1.824469 12 C 3.217386 4.239646 4.405061 1.315660 2.091101 13 C 2.982095 4.326808 4.334723 2.623337 3.535752 14 H 3.939176 4.898821 5.292021 1.686621 1.874889 15 H 4.026894 5.347379 5.141135 3.315195 4.197911 16 H 2.947232 4.458025 4.817062 3.260087 4.015932 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 3.004921 1.508290 0.000000 14 H 2.724894 1.076828 2.369112 0.000000 15 H 3.702658 2.130687 1.086958 2.822034 0.000000 16 H 3.761757 2.137882 1.084947 2.693174 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 -0.330321 -1.220132 0.406662 2 1 0 -0.656345 -2.252214 0.306710 3 1 0 -0.279380 -0.996049 1.466993 4 6 0 -1.332107 -0.313845 -0.264164 5 6 0 -2.165471 0.683379 -0.059196 6 1 0 -1.407240 0.235069 -1.187531 7 1 0 -2.414815 1.381507 -0.835329 8 1 0 -2.632152 0.845635 0.895073 9 6 0 1.159637 1.487585 0.259225 10 1 0 1.602933 2.403959 -0.080902 11 1 0 0.317778 1.582564 0.920285 12 6 0 1.623456 0.313166 -0.110333 13 6 0 1.082495 -1.090530 -0.219597 14 1 0 2.444808 0.810455 -0.597818 15 1 0 1.750810 -1.774250 0.297471 16 1 0 1.047474 -1.394417 -1.260527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9537634 2.7838214 1.9543044 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 222.7524961520 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= 7.01D-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=4723681. 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) = -231.533979244 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0006 ********************************************************************** 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 -- -11.18969 -11.18697 -11.16734 -11.16726 -11.16349 Alpha occ. eigenvalues -- -11.15440 -1.11187 -1.07059 -1.00969 -0.88767 Alpha occ. eigenvalues -- -0.74681 -0.73262 -0.67072 -0.64983 -0.62968 Alpha occ. eigenvalues -- -0.57775 -0.55180 -0.53292 -0.50991 -0.45126 Alpha occ. eigenvalues -- -0.39856 -0.37847 -0.34564 Alpha virt. eigenvalues -- 0.18012 0.19250 0.26063 0.27257 0.30630 Alpha virt. eigenvalues -- 0.31926 0.34027 0.35911 0.36863 0.38180 Alpha virt. eigenvalues -- 0.38566 0.39812 0.42003 0.49576 0.51453 Alpha virt. eigenvalues -- 0.58887 0.62502 0.86206 0.86583 0.91655 Alpha virt. eigenvalues -- 0.96778 0.98812 1.01606 1.05638 1.07455 Alpha virt. eigenvalues -- 1.09885 1.11447 1.13473 1.15644 1.17719 Alpha virt. eigenvalues -- 1.20798 1.26975 1.27442 1.33209 1.33529 Alpha virt. eigenvalues -- 1.35500 1.36712 1.37464 1.41125 1.42271 Alpha virt. eigenvalues -- 1.42822 1.45411 1.46760 1.63059 1.67916 Alpha virt. eigenvalues -- 1.74179 1.74712 2.02080 2.06564 2.33297 Alpha virt. eigenvalues -- 2.55184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409454 0.386104 0.391305 0.240978 -0.034727 -0.019027 2 H 0.386104 0.480265 -0.023026 -0.045932 0.000360 0.000009 3 H 0.391305 -0.023026 0.487649 -0.052673 -0.002895 0.002535 4 C 0.240978 -0.045932 -0.052673 5.420001 0.443559 0.407855 5 C -0.034727 0.000360 -0.002895 0.443559 5.457168 -0.212760 6 H -0.019027 0.000009 0.002535 0.407855 -0.212760 0.592193 7 H 0.001651 -0.000035 -0.000109 -0.089343 0.452892 -0.041892 8 H -0.000940 0.000039 0.001752 -0.057108 0.370699 0.018222 9 C -0.003939 -0.000003 0.000801 -0.006856 -0.003529 0.000634 10 H -0.000049 0.000000 -0.000009 0.000103 0.000083 -0.000006 11 H 0.001304 0.000005 0.000149 -0.000586 0.000031 0.000135 12 C -0.092461 0.003843 -0.001078 -0.000083 0.000530 0.000395 13 C 0.283371 -0.040849 -0.041855 -0.090000 -0.000201 -0.004303 14 H 0.002137 -0.000018 -0.000023 -0.000126 -0.000006 -0.000042 15 H -0.041572 -0.001398 -0.001299 0.004133 -0.000024 0.000104 16 H -0.041081 -0.001474 0.002863 0.000343 -0.000120 0.001184 7 8 9 10 11 12 1 C 0.001651 -0.000940 -0.003939 -0.000049 0.001304 -0.092461 2 H -0.000035 0.000039 -0.000003 0.000000 0.000005 0.003843 3 H -0.000109 0.001752 0.000801 -0.000009 0.000149 -0.001078 4 C -0.089343 -0.057108 -0.006856 0.000103 -0.000586 -0.000083 5 C 0.452892 0.370699 -0.003529 0.000083 0.000031 0.000530 6 H -0.041892 0.018222 0.000634 -0.000006 0.000135 0.000395 7 H 0.504301 -0.034710 0.000220 -0.000005 -0.000051 0.000023 8 H -0.034710 0.526984 -0.000098 0.000002 0.000104 -0.000012 9 C 0.000220 -0.000098 5.301157 0.419599 0.385587 0.502344 10 H -0.000005 0.000002 0.419599 0.478490 -0.025842 -0.065964 11 H -0.000051 0.000104 0.385587 -0.025842 0.483636 -0.053878 12 C 0.000023 -0.000012 0.502344 -0.065964 -0.053878 5.355816 13 C -0.000033 -0.000083 -0.045338 0.001893 -0.001701 0.254788 14 H 0.000001 0.000000 -0.135818 -0.014358 0.008007 0.411462 15 H 0.000000 0.000002 0.001216 -0.000037 0.000021 -0.047918 16 H -0.000010 0.000005 0.000094 -0.000030 -0.000040 -0.046409 13 14 15 16 1 C 0.283371 0.002137 -0.041572 -0.041081 2 H -0.040849 -0.000018 -0.001398 -0.001474 3 H -0.041855 -0.000023 -0.001299 0.002863 4 C -0.090000 -0.000126 0.004133 0.000343 5 C -0.000201 -0.000006 -0.000024 -0.000120 6 H -0.004303 -0.000042 0.000104 0.001184 7 H -0.000033 0.000001 0.000000 -0.000010 8 H -0.000083 0.000000 0.000002 0.000005 9 C -0.045338 -0.135818 0.001216 0.000094 10 H 0.001893 -0.014358 -0.000037 -0.000030 11 H -0.001701 0.008007 0.000021 -0.000040 12 C 0.254788 0.411462 -0.047918 -0.046409 13 C 5.387172 -0.019353 0.383667 0.390688 14 H -0.019353 0.525069 -0.000576 -0.001451 15 H 0.383667 -0.000576 0.494879 -0.024712 16 H 0.390688 -0.001451 -0.024712 0.479882 Mulliken charges: 1 1 C -0.482506 2 H 0.242110 3 H 0.235913 4 C -0.174262 5 C -0.471060 6 H 0.254766 7 H 0.207100 8 H 0.175143 9 C -0.416070 10 H 0.206130 11 H 0.203120 12 C -0.221398 13 C -0.457864 14 H 0.225096 15 H 0.233514 16 H 0.240269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004484 4 C 0.080503 5 C -0.088817 9 C -0.006820 12 C 0.003698 13 C 0.015919 Electronic spatial extent (au): = 675.7017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4785 Y= -0.3070 Z= -0.2962 Tot= 0.6410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7766 YY= -36.3393 ZZ= -39.3830 XY= -1.3231 XZ= -0.7826 YZ= -1.5375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6103 YY= 2.8270 ZZ= -0.2167 XY= -1.3231 XZ= -0.7826 YZ= -1.5375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7682 YYY= -0.1366 ZZZ= 0.1403 XYY= 3.0492 XXY= 5.0148 XXZ= -3.3732 XZZ= -2.6339 YZZ= -0.3508 YYZ= -1.5440 XYZ= 0.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.1691 YYYY= -295.5023 ZZZZ= -84.4295 XXXY= -8.3682 XXXZ= -7.1364 YYYX= 5.1483 YYYZ= -4.7274 ZZZX= -2.2712 ZZZY= -1.9269 XXYY= -132.6978 XXZZ= -105.1955 YYZZ= -66.6788 XXYZ= -9.7109 YYXZ= -1.0180 ZZXY= -6.0515 N-N= 2.227524961520D+02 E-N=-9.834015000995D+02 KE= 2.313984274849D+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 -0.002879124 -0.008055810 0.014687629 2 1 -0.000369492 0.000604835 -0.001005123 3 1 -0.000937645 -0.001022940 0.000939109 4 6 -0.050173529 -0.051968203 -0.031261383 5 6 -0.030816475 0.090074083 0.073192511 6 1 0.110366657 -0.033792987 -0.069277548 7 1 -0.005171933 -0.000746376 0.011946780 8 1 -0.015365661 0.003834432 0.002364125 9 6 -0.018900778 0.031328697 0.064371761 10 1 0.000738653 0.010282289 -0.002775020 11 1 -0.008397982 -0.008023283 0.001699530 12 6 -0.041355165 -0.031834004 -0.044761051 13 6 -0.009548113 0.016172739 -0.002496091 14 1 0.075633893 -0.015743585 -0.016633135 15 1 0.000882796 -0.001304638 0.001281496 16 1 -0.003706101 0.000194753 -0.002273591 ------------------------------------------------------------------- Cartesian Forces: Max 0.110366657 RMS 0.034322531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168664267 RMS 0.031921759 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 0.01445 0.01515 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 0.14918 0.15627 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21521 0.21963 Eigenvalues --- 0.21963 0.21982 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=-1.86124758D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.06558484 RMS(Int)= 0.00334469 Iteration 2 RMS(Cart)= 0.00341392 RMS(Int)= 0.00026232 Iteration 3 RMS(Cart)= 0.00001295 RMS(Int)= 0.00026217 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00093 0.00000 -0.00075 -0.00075 2.05331 R2 2.05025 -0.00052 0.00000 -0.00042 -0.00042 2.04984 R3 2.85025 -0.01492 0.00000 -0.01285 -0.01285 2.83741 R4 2.93063 0.00021 0.00000 0.00020 0.00020 2.93082 R5 2.48624 0.07237 0.00000 0.03827 0.03827 2.52450 R6 2.03491 0.01048 0.00000 0.00823 0.00823 2.04314 R7 2.02821 0.00145 0.00000 0.00113 0.00113 2.02934 R8 2.03068 0.01034 0.00000 0.00808 0.00808 2.03876 R9 2.02821 -0.00097 0.00000 -0.00076 -0.00076 2.02745 R10 2.03068 0.00195 0.00000 0.00152 0.00152 2.03220 R11 2.48624 0.03633 0.00000 0.01921 0.01921 2.50545 R12 2.85025 -0.00869 0.00000 -0.00748 -0.00748 2.84277 R13 2.03491 0.00911 0.00000 0.00715 0.00715 2.04206 R14 2.05405 -0.00057 0.00000 -0.00046 -0.00046 2.05360 R15 2.05025 -0.00141 0.00000 -0.00113 -0.00113 2.04913 A1 1.87556 0.00074 0.00000 0.00031 0.00031 1.87587 A2 1.90755 -0.00316 0.00000 -0.00454 -0.00453 1.90302 A3 1.89175 -0.00289 0.00000 -0.00399 -0.00398 1.88776 A4 1.91958 -0.00095 0.00000 0.00003 0.00001 1.91958 A5 1.91201 0.00011 0.00000 0.00143 0.00141 1.91342 A6 1.95548 0.00591 0.00000 0.00644 0.00643 1.96191 A7 2.50961 -0.09269 0.00000 -0.09420 -0.09408 2.41553 A8 2.39501 -0.08760 0.00000 -0.11729 -0.11637 2.27864 A9 1.26927 0.16866 0.00000 0.20542 0.20565 1.47491 A10 2.12648 0.00614 0.00000 0.00765 0.00765 2.13413 A11 2.12690 0.00807 0.00000 0.01007 0.01006 2.13696 A12 2.02981 -0.01420 0.00000 -0.01771 -0.01771 2.01209 A13 2.02981 -0.00573 0.00000 -0.00715 -0.00715 2.02265 A14 2.12648 -0.00429 0.00000 -0.00535 -0.00535 2.12113 A15 2.12690 0.01002 0.00000 0.01249 0.01249 2.13939 A16 2.38133 -0.04033 0.00000 -0.04170 -0.04163 2.33970 A17 1.55462 0.09672 0.00000 0.11825 0.11833 1.67295 A18 2.30576 -0.05728 0.00000 -0.07537 -0.07534 2.23041 A19 1.95548 0.02043 0.00000 0.02214 0.02215 1.97763 A20 1.89175 -0.00585 0.00000 -0.00596 -0.00595 1.88579 A21 1.91201 -0.00455 0.00000 -0.00405 -0.00404 1.90797 A22 1.90755 -0.00603 0.00000 -0.00632 -0.00633 1.90122 A23 1.91958 -0.00756 0.00000 -0.00827 -0.00829 1.91129 A24 1.87556 0.00291 0.00000 0.00169 0.00164 1.87720 D1 2.09160 -0.01413 0.00000 -0.02911 -0.02948 2.06212 D2 -1.79371 0.01359 0.00000 0.02837 0.02874 -1.76497 D3 0.03650 -0.01259 0.00000 -0.02681 -0.02717 0.00933 D4 2.43437 0.01513 0.00000 0.03067 0.03104 2.46541 D5 -2.09450 -0.01609 0.00000 -0.03305 -0.03342 -2.12792 D6 0.30337 0.01163 0.00000 0.02444 0.02480 0.32817 D7 -3.12972 0.00123 0.00000 0.00303 0.00303 -3.12669 D8 -1.02346 0.00260 0.00000 0.00503 0.00502 -1.01844 D9 1.01814 0.00023 0.00000 0.00143 0.00142 1.01956 D10 -1.08812 0.00053 0.00000 0.00192 0.00192 -1.08620 D11 1.01814 0.00190 0.00000 0.00392 0.00391 1.02205 D12 3.05975 -0.00046 0.00000 0.00032 0.00031 3.06006 D13 1.04720 0.00339 0.00000 0.00732 0.00733 1.05453 D14 -3.12972 0.00476 0.00000 0.00932 0.00932 -3.12041 D15 -1.08812 0.00240 0.00000 0.00572 0.00572 -1.08240 D16 2.64454 0.00377 0.00000 0.01392 0.01307 2.65760 D17 -0.49416 0.00132 0.00000 0.00907 0.00822 -0.48594 D18 0.00533 0.01041 0.00000 0.01413 0.01498 0.02031 D19 -3.13337 0.00796 0.00000 0.00929 0.01014 -3.12323 D20 -2.73414 -0.00680 0.00000 -0.01827 -0.01835 -2.75249 D21 0.11035 -0.01147 0.00000 -0.01787 -0.01779 0.09256 D22 0.41035 -0.00508 0.00000 -0.01487 -0.01495 0.39539 D23 -3.02835 -0.00975 0.00000 -0.01447 -0.01439 -3.04274 D24 -0.14626 0.00774 0.00000 0.01531 0.01527 -0.13099 D25 -2.24334 0.00606 0.00000 0.01287 0.01284 -2.23050 D26 1.98474 0.01055 0.00000 0.01943 0.01935 2.00410 D27 -2.88226 -0.00727 0.00000 -0.01368 -0.01363 -2.89588 D28 1.30385 -0.00895 0.00000 -0.01612 -0.01606 1.28779 D29 -0.75125 -0.00446 0.00000 -0.00957 -0.00955 -0.76080 Item Value Threshold Converged? Maximum Force 0.168664 0.000450 NO RMS Force 0.031922 0.000300 NO Maximum Displacement 0.219952 0.001800 NO RMS Displacement 0.066405 0.001200 NO Predicted change in Energy=-7.213217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004112 -0.035863 -0.311017 2 1 0 0.893645 -0.145013 0.291261 3 1 0 -0.385076 0.966794 -0.149227 4 6 0 -1.019042 -1.048585 0.134841 5 6 0 -2.247067 -1.067615 0.660434 6 1 0 -1.302463 -1.997650 -0.298635 7 1 0 -2.926514 -1.883789 0.500959 8 1 0 -2.625673 -0.266369 1.275752 9 6 0 -2.082100 0.066706 -2.582195 10 1 0 -2.771526 -0.185040 -3.364750 11 1 0 -2.519938 0.429347 -1.669361 12 6 0 -0.772346 -0.059253 -2.744957 13 6 0 0.389352 -0.209617 -1.801106 14 1 0 -0.816947 -0.333585 -3.789216 15 1 0 1.138130 0.540451 -2.041274 16 1 0 0.845469 -1.183449 -1.940481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086563 0.000000 3 H 1.084726 1.750791 0.000000 4 C 1.501492 2.121150 2.131751 0.000000 5 C 2.653126 3.294170 2.874263 1.335910 0.000000 6 H 2.352547 2.933109 3.106743 1.081182 1.636171 7 H 3.551699 4.202490 3.873948 2.114251 1.073880 8 H 3.073036 3.656438 2.927718 2.120095 1.078867 9 C 3.080066 4.142056 3.099900 3.123500 3.439264 10 H 4.123848 5.177015 4.166708 4.007998 4.154046 11 H 2.896705 3.978250 2.675312 2.773467 2.782678 12 C 2.552410 3.464318 2.817901 3.054976 3.845554 13 C 1.550925 2.153249 2.170803 2.536796 3.707566 14 H 3.584300 4.428540 3.889346 3.993781 4.731113 15 H 2.151893 2.443431 2.466124 3.451653 4.620029 16 H 2.166539 2.461979 3.057184 2.793126 4.042519 6 7 8 9 10 6 H 0.000000 7 H 1.813796 0.000000 8 H 2.688291 1.818476 0.000000 9 C 3.175538 3.744770 3.910264 0.000000 10 H 3.852889 4.225336 4.643505 1.072882 0.000000 11 H 3.041619 3.197841 3.028017 1.075396 1.820745 12 C 3.165896 4.301783 4.432134 1.325825 2.096828 13 C 2.883872 4.370048 4.308207 2.606632 3.526576 14 H 3.897305 5.025833 5.378652 1.793807 2.005647 15 H 3.928771 5.372264 5.081322 3.299532 4.190864 16 H 2.823507 4.547412 4.820167 3.247359 4.013479 11 12 13 14 15 11 H 0.000000 12 C 2.109435 0.000000 13 C 2.981544 1.504329 0.000000 14 H 2.824187 1.080613 2.328756 0.000000 15 H 3.678604 2.122436 1.086716 2.764338 0.000000 16 H 3.741735 2.127986 1.084351 2.627492 1.751468 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 -0.352672 -1.194700 0.399382 2 1 0 -0.674734 -2.228755 0.312062 3 1 0 -0.337195 -0.946325 1.455176 4 6 0 -1.332760 -0.314079 -0.320627 5 6 0 -2.175914 0.682612 -0.037158 6 1 0 -1.276944 0.149254 -1.295902 7 1 0 -2.449822 1.425782 -0.762342 8 1 0 -2.630806 0.797138 0.934393 9 6 0 1.156192 1.486072 0.245788 10 1 0 1.605252 2.402044 -0.086505 11 1 0 0.291286 1.588922 0.876530 12 6 0 1.650598 0.305756 -0.100953 13 6 0 1.080478 -1.083933 -0.183010 14 1 0 2.520382 0.695822 -0.609921 15 1 0 1.722934 -1.761955 0.372408 16 1 0 1.074108 -1.412294 -1.216429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0173057 2.7540826 1.9505349 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 222.1794816541 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= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004016 0.003707 0.001682 Ang= 0.66 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=4723695. 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) = -231.599924397 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0015 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 0.002621894 -0.005138692 0.014463903 2 1 0.001215514 0.001868010 -0.001484818 3 1 -0.000660278 -0.001036155 0.000888201 4 6 -0.081180965 -0.048433569 -0.024289511 5 6 0.007302450 0.065091676 0.045583033 6 1 0.077720456 -0.013222395 -0.039433226 7 1 0.004198707 -0.002623476 0.007174009 8 1 -0.007650021 0.002722551 -0.001893437 9 6 -0.001168641 0.023597843 0.045466520 10 1 0.001776479 0.009550454 -0.003918389 11 1 -0.003922038 -0.008490631 0.000443567 12 6 -0.049664890 -0.029843048 -0.037375255 13 6 -0.005912645 0.016301759 -0.000415210 14 1 0.055528109 -0.008312303 -0.004382935 15 1 0.002079888 -0.001734141 0.001348846 16 1 -0.002284019 -0.000297883 -0.002175297 ------------------------------------------------------------------- Cartesian Forces: Max 0.081180965 RMS 0.027053427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109169287 RMS 0.020328619 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= -6.59D-02 DEPred=-7.21D-02 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3960D-01 Trust test= 9.14D-01 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09866934 RMS(Int)= 0.02431505 Iteration 2 RMS(Cart)= 0.04214110 RMS(Int)= 0.00260940 Iteration 3 RMS(Cart)= 0.00193971 RMS(Int)= 0.00194124 Iteration 4 RMS(Cart)= 0.00000744 RMS(Int)= 0.00194123 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00194123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05331 -0.00001 -0.00149 0.00000 -0.00149 2.05181 R2 2.04984 -0.00059 -0.00083 0.00000 -0.00083 2.04900 R3 2.83741 -0.00647 -0.02569 0.00000 -0.02569 2.81172 R4 2.93082 -0.00002 0.00039 0.00000 0.00039 2.93121 R5 2.52450 0.01554 0.07653 0.00000 0.07653 2.60104 R6 2.04314 0.00704 0.01646 0.00000 0.01646 2.05959 R7 2.02934 -0.00173 0.00226 0.00000 0.00226 2.03160 R8 2.03876 0.00363 0.01615 0.00000 0.01615 2.05492 R9 2.02745 -0.00052 -0.00152 0.00000 -0.00152 2.02594 R10 2.03220 -0.00089 0.00304 0.00000 0.00304 2.03524 R11 2.50545 0.01077 0.03842 0.00000 0.03842 2.54386 R12 2.84277 -0.00346 -0.01497 0.00000 -0.01497 2.82780 R13 2.04206 0.00405 0.01430 0.00000 0.01430 2.05637 R14 2.05360 -0.00006 -0.00091 0.00000 -0.00091 2.05268 R15 2.04913 -0.00041 -0.00225 0.00000 -0.00225 2.04687 A1 1.87587 0.00036 0.00062 0.00000 0.00062 1.87648 A2 1.90302 -0.00127 -0.00906 0.00000 -0.00901 1.89401 A3 1.88776 -0.00360 -0.00796 0.00000 -0.00790 1.87986 A4 1.91958 -0.00087 0.00002 0.00000 -0.00010 1.91949 A5 1.91342 0.00044 0.00283 0.00000 0.00275 1.91617 A6 1.96191 0.00471 0.01287 0.00000 0.01284 1.97475 A7 2.41553 -0.05815 -0.18815 0.00000 -0.18617 2.22936 A8 2.27864 -0.05547 -0.23273 0.00000 -0.22703 2.05161 A9 1.47491 0.10917 0.41129 0.00000 0.41129 1.88621 A10 2.13413 -0.00359 0.01530 0.00000 0.01528 2.14941 A11 2.13696 0.00699 0.02013 0.00000 0.02011 2.15707 A12 2.01209 -0.00340 -0.03543 0.00000 -0.03544 1.97665 A13 2.02265 -0.00206 -0.01431 0.00000 -0.01432 2.00833 A14 2.12113 -0.00457 -0.01070 0.00000 -0.01071 2.11041 A15 2.13939 0.00662 0.02499 0.00000 0.02498 2.16437 A16 2.33970 -0.02452 -0.08326 0.00000 -0.08293 2.25677 A17 1.67295 0.06730 0.23666 0.00000 0.23705 1.91001 A18 2.23041 -0.04259 -0.15069 0.00000 -0.15045 2.07996 A19 1.97763 0.01728 0.04430 0.00000 0.04438 2.02201 A20 1.88579 -0.00508 -0.01191 0.00000 -0.01186 1.87394 A21 1.90797 -0.00382 -0.00807 0.00000 -0.00800 1.89997 A22 1.90122 -0.00461 -0.01266 0.00000 -0.01269 1.88853 A23 1.91129 -0.00628 -0.01657 0.00000 -0.01669 1.89460 A24 1.87720 0.00188 0.00329 0.00000 0.00299 1.88019 D1 2.06212 -0.01231 -0.05896 0.00000 -0.06234 1.99978 D2 -1.76497 0.01254 0.05747 0.00000 0.06090 -1.70407 D3 0.00933 -0.01149 -0.05435 0.00000 -0.05774 -0.04842 D4 2.46541 0.01335 0.06208 0.00000 0.06549 2.53091 D5 -2.12792 -0.01469 -0.06683 0.00000 -0.07026 -2.19818 D6 0.32817 0.01015 0.04960 0.00000 0.05298 0.38115 D7 -3.12669 0.00167 0.00607 0.00000 0.00610 -3.12059 D8 -1.01844 0.00331 0.01004 0.00000 0.01000 -1.00844 D9 1.01956 0.00065 0.00284 0.00000 0.00282 1.02239 D10 -1.08620 0.00030 0.00385 0.00000 0.00387 -1.08233 D11 1.02205 0.00194 0.00782 0.00000 0.00777 1.02982 D12 3.06006 -0.00072 0.00063 0.00000 0.00059 3.06065 D13 1.05453 0.00274 0.01466 0.00000 0.01474 1.06926 D14 -3.12041 0.00438 0.01863 0.00000 0.01864 -3.10177 D15 -1.08240 0.00172 0.01144 0.00000 0.01146 -1.07094 D16 2.65760 0.00551 0.02613 0.00000 0.02003 2.67763 D17 -0.48594 0.00292 0.01644 0.00000 0.01033 -0.47561 D18 0.02031 0.00915 0.02997 0.00000 0.03607 0.05639 D19 -3.12323 0.00656 0.02027 0.00000 0.02638 -3.09685 D20 -2.75249 -0.00801 -0.03670 0.00000 -0.03696 -2.78946 D21 0.09256 -0.00993 -0.03557 0.00000 -0.03531 0.05726 D22 0.39539 -0.00614 -0.02991 0.00000 -0.03017 0.36522 D23 -3.04274 -0.00805 -0.02878 0.00000 -0.02852 -3.07125 D24 -0.13099 0.00695 0.03054 0.00000 0.03040 -0.10059 D25 -2.23050 0.00540 0.02568 0.00000 0.02561 -2.20489 D26 2.00410 0.00938 0.03870 0.00000 0.03835 2.04245 D27 -2.89588 -0.00636 -0.02726 0.00000 -0.02702 -2.92291 D28 1.28779 -0.00791 -0.03212 0.00000 -0.03181 1.25598 D29 -0.76080 -0.00394 -0.01909 0.00000 -0.01907 -0.77987 Item Value Threshold Converged? Maximum Force 0.109169 0.000450 NO RMS Force 0.020329 0.000300 NO Maximum Displacement 0.447731 0.001800 NO RMS Displacement 0.131732 0.001200 NO Predicted change in Energy=-4.803516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070650 -0.097382 -0.310198 2 1 0 0.831622 -0.193595 0.286082 3 1 0 -0.492225 0.881037 -0.108595 4 6 0 -1.027194 -1.158554 0.105467 5 6 0 -2.251085 -0.997885 0.714386 6 1 0 -1.065534 -2.066471 -0.496259 7 1 0 -3.051625 -1.709501 0.622064 8 1 0 -2.502959 -0.147591 1.343696 9 6 0 -2.100038 0.039050 -2.581026 10 1 0 -2.801146 -0.184055 -3.360786 11 1 0 -2.539019 0.347449 -1.647150 12 6 0 -0.774382 -0.056477 -2.794673 13 6 0 0.337877 -0.195652 -1.803335 14 1 0 -0.593261 -0.318095 -3.835294 15 1 0 1.062511 0.590841 -1.993692 16 1 0 0.830902 -1.145649 -1.969657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085772 0.000000 3 H 1.084284 1.750193 0.000000 4 C 1.487897 2.102133 2.119421 0.000000 5 C 2.571959 3.214562 2.702080 1.376411 0.000000 6 H 2.213984 2.778295 3.027668 1.089889 2.003265 7 H 3.514861 4.182160 3.714199 2.160726 1.075074 8 H 2.941771 3.498585 2.685196 2.175579 1.087415 9 C 3.048555 4.107196 3.067070 3.130893 3.458003 10 H 4.095022 5.147498 4.128230 4.013909 4.191887 11 H 2.842210 3.923179 2.615575 2.761399 2.733072 12 C 2.582543 3.476939 2.858944 3.112764 3.921785 13 C 1.551132 2.146964 2.172665 2.536557 3.699354 14 H 3.570454 4.362515 3.916173 4.052686 4.889794 15 H 2.142862 2.421987 2.460693 3.440017 4.564828 16 H 2.159969 2.448421 3.053142 2.785467 4.089568 6 7 8 9 10 6 H 0.000000 7 H 2.307083 0.000000 8 H 3.022206 1.805921 0.000000 9 C 3.138418 3.771304 3.949762 0.000000 10 H 3.842051 4.272332 4.714064 1.072080 0.000000 11 H 3.053313 3.105340 3.031753 1.077004 1.813217 12 C 3.067174 4.426332 4.485798 1.346155 2.108206 13 C 2.679174 4.434300 4.239866 2.569691 3.504176 14 H 3.798555 5.277083 5.522496 1.992767 2.262273 15 H 3.719165 5.390720 4.939233 3.263609 4.171002 16 H 2.572019 4.702017 4.805108 3.219890 4.006455 11 12 13 14 15 11 H 0.000000 12 C 2.143341 0.000000 13 C 2.931873 1.496409 0.000000 14 H 3.002815 1.088182 2.238496 0.000000 15 H 3.626341 2.105888 1.086233 2.638038 0.000000 16 H 3.699962 2.108053 1.083158 2.488712 1.752033 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 -0.404323 -1.130207 0.384737 2 1 0 -0.728392 -2.165085 0.330804 3 1 0 -0.455923 -0.825858 1.424151 4 6 0 -1.330117 -0.301805 -0.434100 5 6 0 -2.193821 0.677081 0.002139 6 1 0 -1.018843 -0.050719 -1.447965 7 1 0 -2.515973 1.495198 -0.616477 8 1 0 -2.626602 0.696680 0.999530 9 6 0 1.163651 1.478347 0.209848 10 1 0 1.631162 2.388447 -0.110320 11 1 0 0.256980 1.606035 0.776930 12 6 0 1.707089 0.281801 -0.081848 13 6 0 1.065284 -1.069735 -0.107818 14 1 0 2.652480 0.430106 -0.599904 15 1 0 1.646967 -1.733850 0.525032 16 1 0 1.111567 -1.453845 -1.119524 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1812548 2.6915982 1.9478984 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 221.5684088450 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.010495 0.007358 0.005497 Ang= 1.60 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=4723633. 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) = -231.657020724 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0026 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 0.014447630 0.005426949 0.014088037 2 1 0.004305262 0.004045105 -0.002041435 3 1 0.000960102 -0.000406570 0.000332556 4 6 -0.103961629 -0.014641876 -0.010258194 5 6 0.052965523 0.010212140 -0.001269153 6 1 0.019258237 0.003328755 0.005216337 7 1 0.008944122 -0.007944221 0.003925272 8 1 0.004265860 -0.000538706 -0.010206444 9 6 0.027052334 0.012216864 0.010174337 10 1 0.001469728 0.008461835 -0.005391413 11 1 0.004037696 -0.008688667 -0.001500592 12 6 -0.057745884 -0.026532704 -0.017231643 13 6 0.001643868 0.017322074 0.005964678 14 1 0.017167169 0.001348920 0.008753110 15 1 0.004511477 -0.002336647 0.001259814 16 1 0.000678504 -0.001273250 -0.001815268 ------------------------------------------------------------------- Cartesian Forces: Max 0.103961629 RMS 0.021147982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061981011 RMS 0.010661508 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01700 0.01984 Eigenvalues --- 0.03180 0.03205 0.03205 0.03206 0.03771 Eigenvalues --- 0.04007 0.05356 0.05410 0.09387 0.09798 Eigenvalues --- 0.12871 0.13136 0.15429 0.15802 0.15998 Eigenvalues --- 0.16000 0.16000 0.18489 0.21824 0.21994 Eigenvalues --- 0.22169 0.23300 0.27582 0.31523 0.32307 Eigenvalues --- 0.35167 0.35174 0.35403 0.35408 0.36380 Eigenvalues --- 0.36526 0.36653 0.36810 0.36817 0.36994 Eigenvalues --- 0.63019 0.67998 RFO step: Lambda=-3.75932363D-02 EMin= 2.30089066D-03 Quartic linear search produced a step of 0.21930. Iteration 1 RMS(Cart)= 0.16742289 RMS(Int)= 0.01336662 Iteration 2 RMS(Cart)= 0.01566908 RMS(Int)= 0.00301862 Iteration 3 RMS(Cart)= 0.00024864 RMS(Int)= 0.00300891 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00300891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05181 0.00210 -0.00033 0.00624 0.00591 2.05773 R2 2.04900 -0.00068 -0.00018 -0.00180 -0.00198 2.04702 R3 2.81172 0.01523 -0.00563 0.05245 0.04682 2.85854 R4 2.93121 -0.00055 0.00009 -0.00202 -0.00193 2.92928 R5 2.60104 -0.06198 0.01678 -0.11032 -0.09353 2.50751 R6 2.05959 -0.00633 0.00361 -0.02076 -0.01715 2.04244 R7 2.03160 -0.00174 0.00049 -0.00422 -0.00372 2.02787 R8 2.05492 -0.00732 0.00354 -0.02207 -0.01853 2.03639 R9 2.02594 0.00120 -0.00033 0.00361 0.00328 2.02922 R10 2.03524 -0.00543 0.00067 -0.01522 -0.01456 2.02069 R11 2.54386 -0.03069 0.00843 -0.05538 -0.04695 2.49691 R12 2.82780 0.00818 -0.00328 0.02811 0.02483 2.85263 R13 2.05637 -0.00584 0.00314 -0.01816 -0.01503 2.04134 R14 2.05268 0.00110 -0.00020 0.00328 0.00308 2.05577 R15 2.04687 0.00170 -0.00049 0.00518 0.00468 2.05155 A1 1.87648 -0.00042 0.00014 -0.01110 -0.01118 1.86530 A2 1.89401 0.00205 -0.00198 0.01513 0.01327 1.90728 A3 1.87986 -0.00473 -0.00173 -0.03720 -0.03893 1.84093 A4 1.91949 0.00039 -0.00002 0.01527 0.01498 1.93447 A5 1.91617 0.00039 0.00060 0.00585 0.00609 1.92226 A6 1.97475 0.00212 0.00281 0.00991 0.01259 1.98734 A7 2.22936 -0.00505 -0.04083 0.02533 -0.02421 2.20515 A8 2.05161 -0.00685 -0.04979 0.01612 -0.04393 2.00768 A9 1.88621 0.01717 0.09020 0.07278 0.15555 2.04176 A10 2.14941 -0.00647 0.00335 -0.03438 -0.03135 2.11806 A11 2.15707 -0.00211 0.00441 -0.01724 -0.01315 2.14392 A12 1.97665 0.00856 -0.00777 0.05120 0.04311 2.01976 A13 2.00833 0.00328 -0.00314 0.02022 0.01695 2.02529 A14 2.11041 -0.00219 -0.00235 -0.00979 -0.01227 2.09814 A15 2.16437 -0.00111 0.00548 -0.01072 -0.00537 2.15899 A16 2.25677 0.00041 -0.01819 0.02041 -0.00076 2.25601 A17 1.91001 0.01785 0.05199 0.07745 0.12716 2.03717 A18 2.07996 -0.01657 -0.03299 -0.06211 -0.09874 1.98122 A19 2.02201 0.01043 0.00973 0.04298 0.05254 2.07454 A20 1.87394 -0.00328 -0.00260 -0.01090 -0.01391 1.86003 A21 1.89997 -0.00233 -0.00175 -0.00789 -0.00972 1.89024 A22 1.88853 -0.00166 -0.00278 0.00299 0.00002 1.88855 A23 1.89460 -0.00354 -0.00366 -0.01150 -0.01525 1.87935 A24 1.88019 -0.00017 0.00066 -0.01974 -0.01938 1.86082 D1 1.99978 -0.00742 -0.01367 -0.13508 -0.14546 1.85432 D2 -1.70407 0.00951 0.01335 0.14264 0.15275 -1.55132 D3 -0.04842 -0.00833 -0.01266 -0.13915 -0.14849 -0.19691 D4 2.53091 0.00860 0.01436 0.13857 0.14973 2.68064 D5 -2.19818 -0.01064 -0.01541 -0.16526 -0.17749 -2.37567 D6 0.38115 0.00629 0.01162 0.11246 0.12073 0.50187 D7 -3.12059 0.00229 0.00134 0.04439 0.04568 -3.07491 D8 -1.00844 0.00452 0.00219 0.06825 0.07028 -0.93816 D9 1.02239 0.00135 0.00062 0.03509 0.03566 1.05805 D10 -1.08233 -0.00068 0.00085 0.01333 0.01424 -1.06809 D11 1.02982 0.00155 0.00170 0.03719 0.03883 1.06866 D12 3.06065 -0.00162 0.00013 0.00403 0.00421 3.06486 D13 1.06926 0.00163 0.00323 0.04458 0.04792 1.11718 D14 -3.10177 0.00386 0.00409 0.06844 0.07251 -3.02925 D15 -1.07094 0.00069 0.00251 0.03528 0.03789 -1.03305 D16 2.67763 0.01364 0.00439 0.25233 0.26248 2.94010 D17 -0.47561 0.01059 0.00227 0.20587 0.21390 -0.26171 D18 0.05639 0.00351 0.00791 0.00856 0.01071 0.06710 D19 -3.09685 0.00046 0.00579 -0.03790 -0.03787 -3.13472 D20 -2.78946 -0.01063 -0.00811 -0.19169 -0.20462 -2.99408 D21 0.05726 -0.00626 -0.00774 -0.05948 -0.06239 -0.00514 D22 0.36522 -0.00870 -0.00662 -0.16267 -0.17411 0.19111 D23 -3.07125 -0.00432 -0.00625 -0.03046 -0.03189 -3.10314 D24 -0.10059 0.00536 0.00667 0.09407 0.09771 -0.00288 D25 -2.20489 0.00390 0.00562 0.07721 0.07954 -2.12535 D26 2.04245 0.00690 0.00841 0.10512 0.11028 2.15272 D27 -2.92291 -0.00454 -0.00593 -0.07032 -0.07290 -2.99580 D28 1.25598 -0.00600 -0.00698 -0.08718 -0.09107 1.16492 D29 -0.77987 -0.00301 -0.00418 -0.05927 -0.06033 -0.84020 Item Value Threshold Converged? Maximum Force 0.061981 0.000450 NO RMS Force 0.010662 0.000300 NO Maximum Displacement 0.700923 0.001800 NO RMS Displacement 0.169485 0.001200 NO Predicted change in Energy=-2.616971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168313 -0.105900 -0.318708 2 1 0 0.754998 -0.166948 0.255292 3 1 0 -0.594926 0.870783 -0.125078 4 6 0 -1.108777 -1.202426 0.129997 5 6 0 -2.198568 -1.049237 0.871344 6 1 0 -1.000999 -2.140746 -0.395452 7 1 0 -2.907644 -1.845460 0.992976 8 1 0 -2.404178 -0.150536 1.429295 9 6 0 -2.090529 0.130997 -2.754596 10 1 0 -2.731559 0.071969 -3.614058 11 1 0 -2.563148 0.400715 -1.834113 12 6 0 -0.791664 -0.077603 -2.878250 13 6 0 0.260136 -0.216105 -1.804347 14 1 0 -0.429072 -0.309205 -3.869102 15 1 0 1.015090 0.550038 -1.967195 16 1 0 0.752948 -1.172868 -1.946978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088902 0.000000 3 H 1.083236 1.744667 0.000000 4 C 1.512673 2.135784 2.151117 0.000000 5 C 2.535359 3.143486 2.692768 1.326916 0.000000 6 H 2.199967 2.720822 3.050788 1.080813 2.056778 7 H 3.500074 4.095916 3.738540 2.096222 1.073105 8 H 2.838414 3.370303 2.594717 2.114878 1.077612 9 C 3.112007 4.152737 3.114237 3.326068 3.814717 10 H 4.178661 5.213927 4.168487 4.274980 4.654032 11 H 2.878948 3.962063 2.648709 2.922838 3.091080 12 C 2.634507 3.495602 2.918578 3.227280 4.121032 13 C 1.550109 2.118824 2.175408 2.566795 3.728090 14 H 3.565757 4.293353 3.929070 4.153629 5.113764 15 H 2.132653 2.349716 2.467473 3.461236 4.576306 16 H 2.153697 2.421131 3.051655 2.789394 4.082851 6 7 8 9 10 6 H 0.000000 7 H 2.377019 0.000000 8 H 3.042950 1.821159 0.000000 9 C 3.451588 4.314899 4.205065 0.000000 10 H 4.272046 4.993226 5.058863 1.073815 0.000000 11 H 3.311960 3.627177 3.313454 1.069301 1.817868 12 C 3.234914 4.752797 4.600050 1.321308 2.080139 13 C 2.698090 4.529309 4.190382 2.559117 3.508316 14 H 3.968361 5.669497 5.656786 2.048498 2.347720 15 H 3.711511 5.467071 4.870148 3.231171 4.120448 16 H 2.533842 4.742957 4.734113 3.230739 4.058395 11 12 13 14 15 11 H 0.000000 12 C 2.111200 0.000000 13 C 2.890032 1.509548 0.000000 14 H 3.033059 1.080231 2.178736 0.000000 15 H 3.583824 2.118565 1.087865 2.537942 0.000000 16 H 3.672246 2.110142 1.085635 2.416122 1.742852 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 -0.497195 -1.012948 0.428057 2 1 0 -0.862478 -2.038722 0.435933 3 1 0 -0.504220 -0.668784 1.455141 4 6 0 -1.409404 -0.164516 -0.429974 5 6 0 -2.290777 0.727880 0.003058 6 1 0 -1.145925 -0.125212 -1.477443 7 1 0 -2.766543 1.414931 -0.670115 8 1 0 -2.615745 0.777823 1.029289 9 6 0 1.459920 1.395729 0.198792 10 1 0 2.119698 2.213500 -0.022620 11 1 0 0.569171 1.643434 0.736019 12 6 0 1.788678 0.163655 -0.147282 13 6 0 0.958943 -1.096398 -0.096857 14 1 0 2.733122 0.037726 -0.656268 15 1 0 1.474852 -1.818101 0.532771 16 1 0 0.937072 -1.517006 -1.097464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5264272 2.3951199 1.8383357 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 219.7620804152 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 0.012236 -0.007105 0.036852 Ang= 4.52 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=4723348. 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) = -231.682286080 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 0.006645381 -0.000223671 0.006975830 2 1 -0.000792926 0.000698774 0.000940247 3 1 -0.001714927 -0.000360015 0.000292660 4 6 -0.026852691 0.001401229 -0.017603884 5 6 0.014934373 -0.000085319 0.004201676 6 1 0.005062607 0.000603550 0.004404034 7 1 0.002286994 -0.001868353 0.002805945 8 1 -0.000967907 0.001231127 -0.005792945 9 6 0.007799395 0.007044944 -0.000397115 10 1 0.000136618 0.003390136 -0.000446070 11 1 0.000057769 -0.005081066 0.003621204 12 6 -0.011706754 -0.014157394 -0.002769306 13 6 0.000841006 0.008385535 0.003766692 14 1 0.001985791 0.001411119 0.001998349 15 1 0.001599164 -0.001592607 -0.001336118 16 1 0.000686108 -0.000797988 -0.000661197 ------------------------------------------------------------------- Cartesian Forces: Max 0.026852691 RMS 0.006582215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012753681 RMS 0.003598347 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.53D-02 DEPred=-2.62D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 8.4853D-01 2.0558D+00 Trust test= 9.65D-01 RLast= 6.85D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00656 0.00657 0.01750 0.02023 Eigenvalues --- 0.02966 0.03206 0.03212 0.03337 0.03456 Eigenvalues --- 0.04022 0.05355 0.05505 0.09543 0.10283 Eigenvalues --- 0.12980 0.13449 0.14408 0.15910 0.15988 Eigenvalues --- 0.16000 0.16139 0.17869 0.21492 0.22013 Eigenvalues --- 0.22063 0.24445 0.27643 0.31524 0.32751 Eigenvalues --- 0.35167 0.35185 0.35406 0.35407 0.36380 Eigenvalues --- 0.36529 0.36676 0.36814 0.36830 0.37134 Eigenvalues --- 0.62990 0.64371 RFO step: Lambda=-9.42307349D-03 EMin= 2.35424608D-03 Quartic linear search produced a step of 0.44224. Iteration 1 RMS(Cart)= 0.10984744 RMS(Int)= 0.01408888 Iteration 2 RMS(Cart)= 0.01598354 RMS(Int)= 0.00407264 Iteration 3 RMS(Cart)= 0.00038463 RMS(Int)= 0.00405887 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00405887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 -0.00022 0.00262 -0.00283 -0.00021 2.05751 R2 2.04702 0.00040 -0.00088 0.00217 0.00129 2.04831 R3 2.85854 -0.00104 0.02071 -0.02070 0.00000 2.85854 R4 2.92928 -0.00313 -0.00086 -0.01449 -0.01535 2.91393 R5 2.50751 -0.01275 -0.04136 0.00570 -0.03566 2.47185 R6 2.04244 -0.00216 -0.00759 -0.00208 -0.00967 2.03277 R7 2.02787 0.00019 -0.00165 0.00228 0.00063 2.02850 R8 2.03639 -0.00179 -0.00819 0.00017 -0.00802 2.02837 R9 2.02922 0.00009 0.00145 -0.00077 0.00068 2.02989 R10 2.02069 0.00181 -0.00644 0.01162 0.00518 2.02587 R11 2.49691 -0.00675 -0.02077 0.00189 -0.01887 2.47804 R12 2.85263 -0.00090 0.01098 -0.01257 -0.00159 2.85104 R13 2.04134 -0.00147 -0.00664 -0.00001 -0.00665 2.03469 R14 2.05577 0.00019 0.00136 -0.00033 0.00103 2.05680 R15 2.05155 0.00110 0.00207 0.00256 0.00463 2.05619 A1 1.86530 -0.00066 -0.00494 0.01102 0.00593 1.87123 A2 1.90728 0.00094 0.00587 0.00785 0.01411 1.92139 A3 1.84093 0.00273 -0.01722 0.04996 0.03284 1.87377 A4 1.93447 0.00044 0.00663 -0.02383 -0.01777 1.91670 A5 1.92226 0.00144 0.00269 -0.00342 -0.00164 1.92062 A6 1.98734 -0.00458 0.00557 -0.03486 -0.02961 1.95773 A7 2.20515 -0.00359 -0.01071 -0.00653 -0.03252 2.17264 A8 2.00768 0.00109 -0.01943 0.03077 -0.00381 2.00387 A9 2.04176 0.00395 0.06879 0.01136 0.06469 2.10645 A10 2.11806 0.00010 -0.01386 0.01499 0.00072 2.11879 A11 2.14392 -0.00164 -0.00581 -0.00789 -0.01411 2.12981 A12 2.01976 0.00159 0.01906 -0.00394 0.01472 2.03448 A13 2.02529 0.00101 0.00750 0.00207 0.00900 2.03429 A14 2.09814 0.00175 -0.00543 0.01934 0.01334 2.11149 A15 2.15899 -0.00269 -0.00238 -0.01878 -0.02172 2.13727 A16 2.25601 -0.00770 -0.00034 -0.04488 -0.04956 2.20645 A17 2.03717 0.00608 0.05624 0.00999 0.06186 2.09903 A18 1.98122 0.00199 -0.04367 0.04447 -0.00353 1.97769 A19 2.07454 -0.01064 0.02323 -0.08300 -0.05972 2.01482 A20 1.86003 0.00419 -0.00615 0.03748 0.03122 1.89124 A21 1.89024 0.00334 -0.00430 0.02054 0.01576 1.90601 A22 1.88855 0.00278 0.00001 0.01546 0.01587 1.90441 A23 1.87935 0.00303 -0.00674 0.01460 0.00769 1.88704 A24 1.86082 -0.00215 -0.00857 0.00205 -0.00705 1.85377 D1 1.85432 -0.00367 -0.06433 -0.05916 -0.11912 1.73521 D2 -1.55132 0.00356 0.06755 0.10445 0.16758 -1.38374 D3 -0.19691 -0.00371 -0.06567 -0.06332 -0.12429 -0.32119 D4 2.68064 0.00352 0.06622 0.10029 0.16240 2.84304 D5 -2.37567 -0.00246 -0.07849 -0.01269 -0.08705 -2.46272 D6 0.50187 0.00477 0.05339 0.15093 0.19964 0.70152 D7 -3.07491 -0.00033 0.02020 -0.03060 -0.01042 -3.08533 D8 -0.93816 -0.00055 0.03108 -0.03664 -0.00599 -0.94415 D9 1.05805 0.00064 0.01577 -0.00582 0.00993 1.06798 D10 -1.06809 0.00104 0.00630 0.00729 0.01373 -1.05437 D11 1.06866 0.00082 0.01717 0.00125 0.01816 1.08681 D12 3.06486 0.00202 0.00186 0.03207 0.03408 3.09894 D13 1.11718 -0.00070 0.02119 -0.05372 -0.03224 1.08494 D14 -3.02925 -0.00092 0.03207 -0.05976 -0.02781 -3.05706 D15 -1.03305 0.00028 0.01676 -0.02894 -0.01189 -1.04494 D16 2.94010 0.00698 0.11608 0.12570 0.24789 -3.09519 D17 -0.26171 0.00814 0.09460 0.19129 0.29200 0.03029 D18 0.06710 0.00003 0.00474 -0.04322 -0.04460 0.02250 D19 -3.13472 0.00120 -0.01675 0.02236 -0.00049 -3.13521 D20 -2.99408 -0.00477 -0.09049 -0.06945 -0.16356 3.12555 D21 -0.00514 -0.00123 -0.02759 0.01770 -0.00629 -0.01143 D22 0.19111 -0.00653 -0.07700 -0.14493 -0.22554 -0.03443 D23 -3.10314 -0.00299 -0.01410 -0.05779 -0.06827 3.11177 D24 -0.00288 0.00192 0.04321 0.01225 0.05287 0.04999 D25 -2.12535 0.00161 0.03518 0.00862 0.04118 -2.08417 D26 2.15272 0.00118 0.04877 -0.00901 0.03728 2.19000 D27 -2.99580 -0.00184 -0.03224 -0.07044 -0.10013 -3.09594 D28 1.16492 -0.00216 -0.04027 -0.07406 -0.11183 1.05309 D29 -0.84020 -0.00259 -0.02668 -0.09170 -0.11573 -0.95593 Item Value Threshold Converged? Maximum Force 0.012754 0.000450 NO RMS Force 0.003598 0.000300 NO Maximum Displacement 0.483808 0.001800 NO RMS Displacement 0.116865 0.001200 NO Predicted change in Energy=-8.245734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192968 -0.105920 -0.353774 2 1 0 0.690076 -0.150109 0.281633 3 1 0 -0.652127 0.863492 -0.197904 4 6 0 -1.163908 -1.200823 0.029173 5 6 0 -2.217001 -1.025726 0.785028 6 1 0 -0.918490 -2.175865 -0.353173 7 1 0 -2.850517 -1.847339 1.060492 8 1 0 -2.485119 -0.061624 1.173274 9 6 0 -2.065202 0.127512 -2.646831 10 1 0 -2.759145 0.205427 -3.463056 11 1 0 -2.469427 0.246425 -1.661064 12 6 0 -0.795642 -0.120791 -2.861608 13 6 0 0.284198 -0.235991 -1.814293 14 1 0 -0.432364 -0.261019 -3.865436 15 1 0 1.040508 0.525109 -1.996946 16 1 0 0.780921 -1.195288 -1.944488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088789 0.000000 3 H 1.083920 1.748957 0.000000 4 C 1.512675 2.145924 2.138897 0.000000 5 C 2.497924 3.077533 2.642751 1.308045 0.000000 6 H 2.193412 2.663485 3.054955 1.075697 2.074717 7 H 3.477824 4.002875 3.710133 2.079965 1.073438 8 H 2.754596 3.299199 2.468974 2.086227 1.073367 9 C 2.969489 4.030451 2.921591 3.120545 3.623625 10 H 4.043493 5.103550 3.941293 4.088763 4.455993 11 H 2.648664 3.730116 2.413336 2.579885 2.768656 12 C 2.579276 3.476806 2.843365 3.107845 4.017104 13 C 1.541986 2.136590 2.167551 2.535010 3.692716 14 H 3.523228 4.297715 3.842344 4.072636 5.039496 15 H 2.149343 2.402216 2.493204 3.455930 4.555858 16 H 2.159988 2.460948 3.056592 2.770871 4.057899 6 7 8 9 10 6 H 0.000000 7 H 2.416425 0.000000 8 H 3.042102 1.826202 0.000000 9 C 3.446935 4.273290 3.847767 0.000000 10 H 4.327809 4.968369 4.652093 1.074174 0.000000 11 H 3.159663 3.454844 2.851073 1.072042 1.825593 12 C 3.245098 4.752510 4.374712 1.311322 2.079303 13 C 2.710063 4.548326 4.077386 2.518916 3.489299 14 H 4.029757 5.712149 5.444462 2.074154 2.406946 15 H 3.719533 5.487852 4.777510 3.197792 4.085222 16 H 2.526224 4.758405 4.655389 3.216131 4.098794 11 12 13 14 15 11 H 0.000000 12 C 2.092297 0.000000 13 C 2.799760 1.508706 0.000000 14 H 3.044073 1.076711 2.172850 0.000000 15 H 3.536966 2.129854 1.088412 2.505715 0.000000 16 H 3.567019 2.116885 1.088087 2.456615 1.740662 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 -0.425196 -1.002347 0.452929 2 1 0 -0.799072 -2.022629 0.521495 3 1 0 -0.424717 -0.592770 1.456487 4 6 0 -1.327640 -0.177058 -0.437396 5 6 0 -2.252176 0.639304 -0.001772 6 1 0 -1.174661 -0.320539 -1.492449 7 1 0 -2.893854 1.170087 -0.679111 8 1 0 -2.419442 0.803013 1.045766 9 6 0 1.282583 1.412905 0.192332 10 1 0 1.881986 2.299107 0.096355 11 1 0 0.296652 1.542206 0.592951 12 6 0 1.741210 0.243714 -0.184787 13 6 0 1.016743 -1.076157 -0.088443 14 1 0 2.727559 0.158501 -0.608060 15 1 0 1.587537 -1.750461 0.547284 16 1 0 1.004872 -1.528675 -1.077898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6286086 2.5503368 1.9459926 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 222.9498791659 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= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.008390 -0.000521 -0.023563 Ang= 2.87 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=4723518. 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) = -231.687909152 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0015 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 -0.000340981 0.000222779 -0.003081038 2 1 -0.002368371 -0.001789460 0.000916069 3 1 0.000452998 0.000723222 -0.000042052 4 6 0.013021813 0.000436092 -0.002115823 5 6 -0.007399604 -0.003364019 0.007355072 6 1 -0.001018342 -0.001327072 0.001246543 7 1 -0.001442861 0.000840257 -0.000305073 8 1 -0.000401544 0.000930833 0.000680021 9 6 -0.006747627 0.002449701 -0.001384143 10 1 -0.000196944 -0.000259337 0.000384327 11 1 0.000157672 0.000537628 -0.003049759 12 6 0.007588371 0.000098794 -0.001355533 13 6 0.001602210 0.000162097 0.002236024 14 1 -0.002509262 0.000896896 -0.001270456 15 1 -0.000906580 -0.000494424 -0.001537941 16 1 0.000509053 -0.000063987 0.001323763 ------------------------------------------------------------------- Cartesian Forces: Max 0.013021813 RMS 0.003121386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011896090 RMS 0.003383601 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.62D-03 DEPred=-8.25D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 1.4270D+00 1.9689D+00 Trust test= 6.82D-01 RLast= 6.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00656 0.00683 0.01736 0.01904 Eigenvalues --- 0.03038 0.03205 0.03215 0.03384 0.03790 Eigenvalues --- 0.04431 0.05372 0.05532 0.09316 0.09799 Eigenvalues --- 0.12843 0.13154 0.14859 0.15990 0.16000 Eigenvalues --- 0.16024 0.16249 0.17702 0.21392 0.21992 Eigenvalues --- 0.22009 0.26991 0.28893 0.31658 0.34469 Eigenvalues --- 0.35168 0.35186 0.35399 0.35407 0.36381 Eigenvalues --- 0.36523 0.36785 0.36818 0.36858 0.37797 Eigenvalues --- 0.63004 0.66012 RFO step: Lambda=-3.55121829D-03 EMin= 2.35813507D-03 Quartic linear search produced a step of -0.18101. Iteration 1 RMS(Cart)= 0.16335369 RMS(Int)= 0.00566089 Iteration 2 RMS(Cart)= 0.00940378 RMS(Int)= 0.00050217 Iteration 3 RMS(Cart)= 0.00003367 RMS(Int)= 0.00050181 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 -0.00131 0.00004 -0.00406 -0.00402 2.05349 R2 2.04831 0.00045 -0.00023 0.00188 0.00165 2.04996 R3 2.85854 0.00176 0.00000 -0.00384 -0.00384 2.85470 R4 2.91393 0.00397 0.00278 0.00523 0.00801 2.92194 R5 2.47185 0.01170 0.00646 0.01572 0.02218 2.49402 R6 2.03277 0.00053 0.00175 0.00019 0.00194 2.03472 R7 2.02850 0.00013 -0.00011 0.00110 0.00099 2.02949 R8 2.02837 0.00118 0.00145 0.00239 0.00384 2.03221 R9 2.02989 -0.00018 -0.00012 -0.00069 -0.00082 2.02908 R10 2.02587 -0.00280 -0.00094 -0.00134 -0.00228 2.02359 R11 2.47804 0.00642 0.00342 0.00825 0.01167 2.48971 R12 2.85104 0.00614 0.00029 0.01029 0.01058 2.86162 R13 2.03469 0.00022 0.00120 0.00032 0.00152 2.03621 R14 2.05680 -0.00072 -0.00019 -0.00171 -0.00190 2.05490 R15 2.05619 0.00013 -0.00084 0.00140 0.00056 2.05675 A1 1.87123 0.00117 -0.00107 -0.00007 -0.00113 1.87011 A2 1.92139 -0.00625 -0.00255 -0.04528 -0.04778 1.87362 A3 1.87377 -0.00106 -0.00594 0.00860 0.00287 1.87664 A4 1.91670 -0.00036 0.00322 0.01050 0.01334 1.93004 A5 1.92062 -0.00259 0.00030 0.00573 0.00568 1.92630 A6 1.95773 0.00871 0.00536 0.01925 0.02443 1.98216 A7 2.17264 0.00231 0.00589 -0.00027 0.00713 2.17976 A8 2.00387 0.00077 0.00069 0.01061 0.01273 2.01660 A9 2.10645 -0.00309 -0.01171 -0.01254 -0.02265 2.08380 A10 2.11879 0.00147 -0.00013 0.01234 0.01205 2.13083 A11 2.12981 -0.00047 0.00255 -0.00568 -0.00328 2.12653 A12 2.03448 -0.00098 -0.00266 -0.00604 -0.00887 2.02561 A13 2.03429 -0.00100 -0.00163 -0.00428 -0.00585 2.02844 A14 2.11149 -0.00029 -0.00242 0.00590 0.00355 2.11504 A15 2.13727 0.00129 0.00393 -0.00199 0.00202 2.13929 A16 2.20645 0.00742 0.00897 0.00614 0.01531 2.22176 A17 2.09903 -0.00666 -0.01120 -0.02262 -0.03357 2.06546 A18 1.97769 -0.00076 0.00064 0.01620 0.01701 1.99470 A19 2.01482 0.01190 0.01081 0.01191 0.02262 2.03744 A20 1.89124 -0.00125 -0.00565 0.01137 0.00585 1.89710 A21 1.90601 -0.00522 -0.00285 -0.00693 -0.01001 1.89600 A22 1.90441 -0.00650 -0.00287 -0.02803 -0.03092 1.87349 A23 1.88704 -0.00107 -0.00139 0.01766 0.01620 1.90324 A24 1.85377 0.00141 0.00128 -0.00777 -0.00634 1.84743 D1 1.73521 -0.00146 0.02156 -0.07041 -0.04941 1.68580 D2 -1.38374 -0.00102 -0.03033 0.04181 0.01224 -1.37150 D3 -0.32119 0.00109 0.02250 -0.04947 -0.02756 -0.34876 D4 2.84304 0.00153 -0.02940 0.06274 0.03408 2.87712 D5 -2.46272 -0.00135 0.01576 -0.07761 -0.06269 -2.52541 D6 0.70152 -0.00091 -0.03614 0.03461 -0.00104 0.70047 D7 -3.08533 0.00159 0.00189 0.14264 0.14449 -2.94084 D8 -0.94415 0.00042 0.00108 0.12311 0.12429 -0.81986 D9 1.06798 -0.00137 -0.00180 0.11639 0.11462 1.18259 D10 -1.05437 0.00101 -0.00248 0.15043 0.14780 -0.90656 D11 1.08681 -0.00016 -0.00329 0.13089 0.12760 1.21442 D12 3.09894 -0.00194 -0.00617 0.12417 0.11793 -3.06631 D13 1.08494 0.00473 0.00584 0.18135 0.18716 1.27210 D14 -3.05706 0.00356 0.00503 0.16182 0.16696 -2.89010 D15 -1.04494 0.00178 0.00215 0.15509 0.15729 -0.88765 D16 -3.09519 -0.00083 -0.04487 0.05989 0.01411 -3.08108 D17 0.03029 0.00007 -0.05286 0.10700 0.05323 0.08352 D18 0.02250 -0.00124 0.00807 -0.05827 -0.04928 -0.02679 D19 -3.13521 -0.00035 0.00009 -0.01116 -0.01016 3.13782 D20 3.12555 -0.00014 0.02961 -0.05292 -0.02261 3.10294 D21 -0.01143 0.00067 0.00114 0.02977 0.03021 0.01878 D22 -0.03443 0.00019 0.04083 -0.07773 -0.03621 -0.07064 D23 3.11177 0.00100 0.01236 0.00495 0.01661 3.12839 D24 0.04999 0.00142 -0.00957 0.06888 0.05960 0.10960 D25 -2.08417 -0.00030 -0.00745 0.06736 0.06044 -2.02373 D26 2.19000 0.00202 -0.00675 0.08175 0.07563 2.26564 D27 -3.09594 0.00064 0.01813 -0.00897 0.00848 -3.08745 D28 1.05309 -0.00107 0.02024 -0.01048 0.00932 1.06241 D29 -0.95593 0.00124 0.02095 0.00390 0.02452 -0.93141 Item Value Threshold Converged? Maximum Force 0.011896 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.442755 0.001800 NO RMS Displacement 0.164492 0.001200 NO Predicted change in Energy=-2.491921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268554 -0.104047 -0.370913 2 1 0 0.604588 -0.054076 0.274033 3 1 0 -0.796181 0.838239 -0.268541 4 6 0 -1.125072 -1.248209 0.118277 5 6 0 -2.158917 -1.124301 0.929223 6 1 0 -0.797141 -2.231409 -0.173469 7 1 0 -2.704217 -1.975211 1.292528 8 1 0 -2.517441 -0.161992 1.248446 9 6 0 -2.038823 0.288078 -2.797906 10 1 0 -2.672821 0.410358 -3.655820 11 1 0 -2.489015 0.480721 -1.845591 12 6 0 -0.789660 -0.111229 -2.924171 13 6 0 0.234170 -0.284472 -1.821958 14 1 0 -0.409707 -0.297024 -3.915211 15 1 0 1.032458 0.430662 -2.005730 16 1 0 0.690125 -1.268620 -1.912170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086661 0.000000 3 H 1.084791 1.747217 0.000000 4 C 1.510641 2.107591 2.147338 0.000000 5 C 2.510925 3.035064 2.672686 1.319780 0.000000 6 H 2.200922 2.627905 3.071120 1.076725 2.072691 7 H 3.492956 3.959329 3.740727 2.097878 1.073960 8 H 2.771854 3.272338 2.502888 2.096626 1.075399 9 C 3.029506 4.067125 2.871328 3.420416 3.987572 10 H 4.103136 5.138177 3.895962 4.403428 4.862293 11 H 2.728933 3.788033 2.341067 2.950647 3.222523 12 C 2.605903 3.489370 2.820266 3.265228 4.213054 13 C 1.546226 2.140904 2.176053 2.557506 3.741814 14 H 3.552353 4.317127 3.838799 4.205416 5.216575 15 H 2.156658 2.369676 2.554968 3.461929 4.606162 16 H 2.156564 2.502382 3.057690 2.723614 4.026335 6 7 8 9 10 6 H 0.000000 7 H 2.419033 0.000000 8 H 3.043643 1.823347 0.000000 9 C 3.844120 4.721957 4.099343 0.000000 10 H 4.756456 5.493457 4.939996 1.073742 0.000000 11 H 3.607503 3.990702 3.160214 1.070835 1.820897 12 C 3.472979 4.992044 4.516475 1.317497 2.086543 13 C 2.751668 4.603556 4.124772 2.539052 3.506628 14 H 4.229963 5.933096 5.578901 2.060275 2.385237 15 H 3.713655 5.534389 4.852081 3.175002 4.056143 16 H 2.482338 4.721325 4.637090 3.264199 4.143512 11 12 13 14 15 11 H 0.000000 12 C 2.097987 0.000000 13 C 2.828748 1.514303 0.000000 14 H 3.035084 1.077517 2.190078 0.000000 15 H 3.525467 2.111230 1.087407 2.501096 0.000000 16 H 3.629264 2.133884 1.088384 2.483103 1.735944 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 -0.476780 -0.856433 0.535658 2 1 0 -0.899897 -1.826572 0.781896 3 1 0 -0.389919 -0.300616 1.463178 4 6 0 -1.438944 -0.171202 -0.406009 5 6 0 -2.355583 0.705887 -0.042268 6 1 0 -1.398714 -0.499383 -1.430712 7 1 0 -3.053339 1.125545 -0.742564 8 1 0 -2.433549 1.057937 0.970878 9 6 0 1.575712 1.340682 0.164347 10 1 0 2.294795 2.124445 0.017525 11 1 0 0.657781 1.623367 0.637823 12 6 0 1.810255 0.112930 -0.252082 13 6 0 0.921128 -1.100499 -0.078428 14 1 0 2.753175 -0.093427 -0.731000 15 1 0 1.458131 -1.808873 0.547900 16 1 0 0.796806 -1.590610 -1.042230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8888111 2.2639506 1.8146068 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 219.6982420791 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= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998896 0.032338 -0.009588 0.032688 Ang= 5.38 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=4723132. 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) = -231.688598367 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463225 0.000664739 -0.002762310 2 1 0.001215080 0.000812793 -0.000474491 3 1 0.000548230 -0.000570233 0.000163358 4 6 -0.003042869 -0.000739745 0.005908017 5 6 0.000540901 0.000469472 -0.005068976 6 1 -0.000337097 0.000187465 -0.001060210 7 1 0.000856449 0.000046334 -0.000480762 8 1 0.000717087 -0.000128604 0.000484631 9 6 0.001556662 -0.003033917 0.001157575 10 1 0.000320707 0.000054926 0.000084064 11 1 -0.000264246 0.000411715 0.000765017 12 6 -0.002116315 0.002951043 -0.000287803 13 6 0.000264501 -0.000789587 0.000756421 14 1 0.000690006 -0.000922781 0.000708978 15 1 0.000253302 0.000336626 0.000543661 16 1 -0.000739174 0.000249754 -0.000437171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908017 RMS 0.001559711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004732264 RMS 0.001332329 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.89D-04 DEPred=-2.49D-03 R= 2.77D-01 Trust test= 2.77D-01 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00656 0.00745 0.01730 0.02132 Eigenvalues --- 0.03072 0.03205 0.03212 0.03379 0.03661 Eigenvalues --- 0.04375 0.05398 0.05483 0.09605 0.10015 Eigenvalues --- 0.13004 0.13302 0.14781 0.15982 0.15996 Eigenvalues --- 0.16008 0.16361 0.17606 0.21361 0.21930 Eigenvalues --- 0.22009 0.26693 0.29611 0.31862 0.34159 Eigenvalues --- 0.35167 0.35210 0.35406 0.35461 0.36381 Eigenvalues --- 0.36522 0.36801 0.36813 0.36836 0.37731 Eigenvalues --- 0.63018 0.66346 RFO step: Lambda=-4.74573239D-04 EMin= 3.28889712D-03 Quartic linear search produced a step of -0.41586. Iteration 1 RMS(Cart)= 0.10573695 RMS(Int)= 0.00333266 Iteration 2 RMS(Cart)= 0.00548048 RMS(Int)= 0.00009595 Iteration 3 RMS(Cart)= 0.00001389 RMS(Int)= 0.00009562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05349 0.00073 0.00167 -0.00039 0.00129 2.05478 R2 2.04996 -0.00075 -0.00068 -0.00078 -0.00147 2.04849 R3 2.85470 0.00077 0.00160 0.00416 0.00576 2.86046 R4 2.92194 -0.00301 -0.00333 0.00093 -0.00240 2.91955 R5 2.49402 -0.00473 -0.00922 0.00566 -0.00356 2.49047 R6 2.03472 0.00001 -0.00081 0.00128 0.00047 2.03519 R7 2.02949 -0.00063 -0.00041 -0.00097 -0.00138 2.02811 R8 2.03221 -0.00021 -0.00160 0.00152 -0.00008 2.03213 R9 2.02908 -0.00025 0.00034 -0.00066 -0.00032 2.02876 R10 2.02359 0.00087 0.00095 -0.00245 -0.00151 2.02208 R11 2.48971 -0.00212 -0.00485 0.00359 -0.00127 2.48844 R12 2.86162 -0.00196 -0.00440 0.00523 0.00084 2.86245 R13 2.03621 -0.00025 -0.00063 0.00023 -0.00040 2.03581 R14 2.05490 0.00032 0.00079 -0.00043 0.00036 2.05526 R15 2.05675 -0.00050 -0.00023 -0.00095 -0.00118 2.05556 A1 1.87011 -0.00041 0.00047 -0.00362 -0.00319 1.86692 A2 1.87362 0.00224 0.01987 -0.01275 0.00708 1.88070 A3 1.87664 -0.00005 -0.00119 -0.00686 -0.00817 1.86847 A4 1.93004 0.00001 -0.00555 0.00660 0.00124 1.93128 A5 1.92630 0.00057 -0.00236 -0.00010 -0.00228 1.92402 A6 1.98216 -0.00222 -0.01016 0.01484 0.00478 1.98694 A7 2.17976 0.00007 -0.00296 0.00771 0.00444 2.18420 A8 2.01660 -0.00036 -0.00529 0.00189 -0.00371 2.01289 A9 2.08380 0.00039 0.00942 -0.00704 0.00207 2.08587 A10 2.13083 -0.00086 -0.00501 0.00028 -0.00472 2.12611 A11 2.12653 0.00024 0.00137 0.00066 0.00203 2.12856 A12 2.02561 0.00064 0.00369 -0.00078 0.00291 2.02852 A13 2.02844 0.00014 0.00243 -0.00254 -0.00015 2.02829 A14 2.11504 -0.00022 -0.00148 -0.00257 -0.00409 2.11095 A15 2.13929 0.00009 -0.00084 0.00550 0.00461 2.14390 A16 2.22176 -0.00232 -0.00637 0.01209 0.00565 2.22741 A17 2.06546 0.00231 0.01396 -0.00989 0.00400 2.06946 A18 1.99470 0.00006 -0.00707 -0.00134 -0.00848 1.98622 A19 2.03744 -0.00471 -0.00941 0.01621 0.00684 2.04428 A20 1.89710 0.00041 -0.00243 -0.00287 -0.00538 1.89172 A21 1.89600 0.00214 0.00416 -0.00574 -0.00145 1.89455 A22 1.87349 0.00258 0.01286 -0.00962 0.00322 1.87671 A23 1.90324 0.00031 -0.00674 0.00071 -0.00599 1.89726 A24 1.84743 -0.00039 0.00264 -0.00006 0.00254 1.84997 D1 1.68580 0.00129 0.02055 0.03276 0.05332 1.73912 D2 -1.37150 -0.00013 -0.00509 -0.00253 -0.00773 -1.37923 D3 -0.34876 0.00048 0.01146 0.04089 0.05236 -0.29639 D4 2.87712 -0.00093 -0.01417 0.00560 -0.00868 2.86844 D5 -2.52541 0.00140 0.02607 0.02454 0.05077 -2.47464 D6 0.70047 -0.00002 0.00043 -0.01074 -0.01028 0.69020 D7 -2.94084 -0.00049 -0.06009 -0.06799 -0.12808 -3.06891 D8 -0.81986 -0.00008 -0.05169 -0.07158 -0.12330 -0.94316 D9 1.18259 0.00080 -0.04766 -0.07619 -0.12388 1.05871 D10 -0.90656 -0.00070 -0.06147 -0.07631 -0.13771 -1.04427 D11 1.21442 -0.00029 -0.05306 -0.07989 -0.13293 1.08149 D12 -3.06631 0.00059 -0.04904 -0.08451 -0.13352 3.08335 D13 1.27210 -0.00192 -0.07783 -0.05642 -0.13425 1.13786 D14 -2.89010 -0.00150 -0.06943 -0.06000 -0.12947 -3.01957 D15 -0.88765 -0.00062 -0.06541 -0.06462 -0.13006 -1.01771 D16 -3.08108 -0.00060 -0.00587 -0.02922 -0.03500 -3.11608 D17 0.08352 -0.00142 -0.02214 -0.03817 -0.06021 0.02331 D18 -0.02679 0.00083 0.02050 0.00775 0.02816 0.00137 D19 3.13782 0.00001 0.00423 -0.00119 0.00294 3.14076 D20 3.10294 0.00040 0.00940 0.01022 0.01953 3.12247 D21 0.01878 -0.00064 -0.01256 -0.00932 -0.02180 -0.00301 D22 -0.07064 0.00075 0.01506 0.02544 0.04041 -0.03023 D23 3.12839 -0.00028 -0.00691 0.00590 -0.00091 3.12748 D24 0.10960 -0.00103 -0.02479 -0.02140 -0.04615 0.06345 D25 -2.02373 -0.00038 -0.02513 -0.02114 -0.04636 -2.07009 D26 2.26564 -0.00141 -0.03145 -0.01642 -0.04801 2.21763 D27 -3.08745 0.00004 -0.00353 -0.00279 -0.00616 -3.09361 D28 1.06241 0.00069 -0.00388 -0.00253 -0.00637 1.05604 D29 -0.93141 -0.00035 -0.01019 0.00218 -0.00802 -0.93943 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.299910 0.001800 NO RMS Displacement 0.105841 0.001200 NO Predicted change in Energy=-3.206686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213149 -0.115604 -0.352350 2 1 0 0.673465 -0.164613 0.275203 3 1 0 -0.664468 0.856013 -0.186937 4 6 0 -1.150102 -1.221003 0.085214 5 6 0 -2.194121 -1.062794 0.873787 6 1 0 -0.903520 -2.204582 -0.277615 7 1 0 -2.810623 -1.890132 1.169178 8 1 0 -2.475492 -0.099094 1.259152 9 6 0 -2.068142 0.178473 -2.745568 10 1 0 -2.719186 0.267655 -3.594537 11 1 0 -2.520000 0.322015 -1.786297 12 6 0 -0.791126 -0.104310 -2.898207 13 6 0 0.261031 -0.242205 -1.817280 14 1 0 -0.410899 -0.247925 -3.895897 15 1 0 1.018983 0.516242 -1.999303 16 1 0 0.761141 -1.200667 -1.937515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087341 0.000000 3 H 1.084015 1.745083 0.000000 4 C 1.513688 2.116000 2.150326 0.000000 5 C 2.514922 3.063998 2.673349 1.317898 0.000000 6 H 2.201369 2.637037 3.071255 1.076974 2.072452 7 H 3.494405 3.989420 3.739831 2.092855 1.073228 8 H 2.777662 3.299754 2.506633 2.096061 1.075357 9 C 3.042198 4.093797 2.995989 3.288564 3.828361 10 H 4.115688 5.164478 4.022408 4.268336 4.691664 11 H 2.751232 3.832077 2.507211 2.785692 3.016611 12 C 2.610666 3.495597 2.879105 3.205724 4.137031 13 C 1.544957 2.134153 2.172705 2.562971 3.734030 14 H 3.551527 4.310553 3.878062 4.164438 5.156916 15 H 2.151705 2.399235 2.496823 3.473926 4.590430 16 H 2.153915 2.444835 3.053983 2.782929 4.081176 6 7 8 9 10 6 H 0.000000 7 H 2.414359 0.000000 8 H 3.043982 1.824342 0.000000 9 C 3.622994 4.489504 4.034942 0.000000 10 H 4.517806 5.230429 4.873622 1.073574 0.000000 11 H 3.357502 3.703092 3.074748 1.070038 1.819990 12 C 3.360249 4.879667 4.485616 1.316827 2.083422 13 C 2.752756 4.590169 4.119887 2.542387 3.507178 14 H 4.142843 5.840420 5.555109 2.061923 2.384288 15 H 3.750082 5.522300 4.817419 3.193954 4.071913 16 H 2.556209 4.783764 4.680591 3.249587 4.124848 11 12 13 14 15 11 H 0.000000 12 C 2.099310 0.000000 13 C 2.837858 1.514746 0.000000 14 H 3.037031 1.077304 2.184531 0.000000 15 H 3.550705 2.114145 1.087597 2.495112 0.000000 16 H 3.620403 2.129428 1.087757 2.473188 1.737262 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 -0.469021 -0.956928 0.467053 2 1 0 -0.877139 -1.961330 0.550281 3 1 0 -0.448549 -0.539901 1.467432 4 6 0 -1.391953 -0.156204 -0.426418 5 6 0 -2.311193 0.688845 -0.004822 6 1 0 -1.275642 -0.329970 -1.482898 7 1 0 -2.953561 1.212636 -0.686603 8 1 0 -2.461704 0.891244 1.040536 9 6 0 1.448553 1.387006 0.177476 10 1 0 2.126056 2.211458 0.059880 11 1 0 0.494070 1.616631 0.603171 12 6 0 1.788817 0.171869 -0.198949 13 6 0 0.967789 -1.095827 -0.083561 14 1 0 2.763657 0.020608 -0.631836 15 1 0 1.515501 -1.783665 0.556563 16 1 0 0.919361 -1.570266 -1.061200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6902399 2.3812919 1.8536236 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 220.4893104315 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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.023960 0.006069 -0.013288 Ang= -3.22 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=4723282. 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) = -231.688911384 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322229 0.000268940 -0.000002302 2 1 0.000677615 0.000652872 -0.000061164 3 1 -0.001086998 -0.000303798 -0.000104982 4 6 -0.001816989 0.000185793 -0.000925653 5 6 0.001722646 0.000464877 -0.000856419 6 1 0.000191078 0.000129657 0.000211079 7 1 0.000296878 -0.000153671 0.000095997 8 1 0.000025738 -0.000077740 -0.000409119 9 6 0.001616783 0.000371427 0.000239175 10 1 0.000011751 -0.000074904 -0.000153283 11 1 0.000093051 -0.000271153 0.001002860 12 6 -0.001134172 -0.000330116 0.000596459 13 6 -0.000581322 -0.000439155 0.000210198 14 1 0.000323061 0.000045517 0.000126308 15 1 0.000461216 -0.000143232 0.000571030 16 1 -0.000478107 -0.000325315 -0.000540186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816989 RMS 0.000619363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003554278 RMS 0.000901016 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 Update second derivatives using D2CorX and points 5 6 7 DE= -3.13D-04 DEPred=-3.21D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 2.4000D+00 1.2620D+00 Trust test= 9.76D-01 RLast= 4.21D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00652 0.00740 0.01732 0.02206 Eigenvalues --- 0.03103 0.03207 0.03252 0.03391 0.03645 Eigenvalues --- 0.04306 0.05378 0.05521 0.09616 0.10066 Eigenvalues --- 0.13033 0.13315 0.14875 0.15990 0.16004 Eigenvalues --- 0.16041 0.16302 0.17707 0.21453 0.21853 Eigenvalues --- 0.22020 0.26888 0.29426 0.31735 0.35138 Eigenvalues --- 0.35167 0.35362 0.35405 0.35594 0.36385 Eigenvalues --- 0.36522 0.36795 0.36821 0.36878 0.39079 Eigenvalues --- 0.63032 0.66191 RFO step: Lambda=-3.01082607D-04 EMin= 4.05659815D-03 Quartic linear search produced a step of -0.29258. Iteration 1 RMS(Cart)= 0.05089372 RMS(Int)= 0.00109329 Iteration 2 RMS(Cart)= 0.00163883 RMS(Int)= 0.00003873 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 0.00049 -0.00038 0.00145 0.00107 2.05585 R2 2.04849 0.00016 0.00043 -0.00049 -0.00006 2.04843 R3 2.86046 -0.00121 -0.00168 -0.00009 -0.00178 2.85868 R4 2.91955 -0.00175 0.00070 -0.00627 -0.00557 2.91398 R5 2.49047 -0.00229 0.00104 -0.00521 -0.00417 2.48629 R6 2.03519 -0.00015 -0.00014 -0.00035 -0.00048 2.03470 R7 2.02811 -0.00003 0.00040 -0.00067 -0.00027 2.02784 R8 2.03213 -0.00022 0.00002 -0.00067 -0.00065 2.03148 R9 2.02876 0.00011 0.00009 -0.00002 0.00007 2.02883 R10 2.02208 0.00082 0.00044 0.00140 0.00184 2.02392 R11 2.48844 -0.00154 0.00037 -0.00277 -0.00240 2.48604 R12 2.86245 -0.00195 -0.00024 -0.00431 -0.00455 2.85790 R13 2.03581 -0.00001 0.00012 -0.00041 -0.00029 2.03552 R14 2.05526 0.00013 -0.00011 0.00048 0.00038 2.05564 R15 2.05556 0.00013 0.00035 -0.00027 0.00007 2.05564 A1 1.86692 -0.00010 0.00093 0.00118 0.00213 1.86905 A2 1.88070 0.00100 -0.00207 0.01156 0.00950 1.89020 A3 1.86847 0.00027 0.00239 0.00090 0.00332 1.87178 A4 1.93128 0.00007 -0.00036 -0.00440 -0.00481 1.92648 A5 1.92402 0.00068 0.00067 -0.00153 -0.00091 1.92310 A6 1.98694 -0.00181 -0.00140 -0.00666 -0.00808 1.97886 A7 2.18420 -0.00082 -0.00130 -0.00129 -0.00244 2.18176 A8 2.01289 0.00030 0.00109 -0.00022 0.00102 2.01391 A9 2.08587 0.00051 -0.00060 0.00191 0.00146 2.08732 A10 2.12611 -0.00017 0.00138 -0.00276 -0.00135 2.12475 A11 2.12856 -0.00010 -0.00059 0.00007 -0.00049 2.12806 A12 2.02852 0.00027 -0.00085 0.00267 0.00184 2.03036 A13 2.02829 0.00046 0.00005 0.00183 0.00189 2.03018 A14 2.11095 0.00022 0.00120 -0.00025 0.00096 2.11191 A15 2.14390 -0.00069 -0.00135 -0.00157 -0.00291 2.14099 A16 2.22741 -0.00254 -0.00165 -0.00756 -0.00915 2.21827 A17 2.06946 0.00161 -0.00117 0.00778 0.00667 2.07613 A18 1.98622 0.00093 0.00248 -0.00003 0.00251 1.98873 A19 2.04428 -0.00355 -0.00200 -0.01349 -0.01550 2.02878 A20 1.89172 0.00049 0.00157 -0.00043 0.00116 1.89288 A21 1.89455 0.00148 0.00043 0.00568 0.00608 1.90063 A22 1.87671 0.00149 -0.00094 0.00802 0.00706 1.88377 A23 1.89726 0.00073 0.00175 -0.00183 -0.00009 1.89717 A24 1.84997 -0.00039 -0.00074 0.00361 0.00285 1.85281 D1 1.73912 0.00017 -0.01560 0.02980 0.01422 1.75333 D2 -1.37923 0.00043 0.00226 0.00978 0.01204 -1.36719 D3 -0.29639 -0.00033 -0.01532 0.02406 0.00877 -0.28763 D4 2.86844 -0.00007 0.00254 0.00404 0.00659 2.87503 D5 -2.47464 0.00009 -0.01485 0.03473 0.01986 -2.45478 D6 0.69020 0.00035 0.00301 0.01471 0.01768 0.70788 D7 -3.06891 0.00020 0.03747 0.04316 0.08062 -2.98829 D8 -0.94316 0.00005 0.03607 0.04390 0.07998 -0.86318 D9 1.05871 0.00061 0.03625 0.05088 0.08713 1.14584 D10 -1.04427 0.00059 0.04029 0.04427 0.08454 -0.95974 D11 1.08149 0.00044 0.03889 0.04501 0.08389 1.16538 D12 3.08335 0.00100 0.03906 0.05198 0.09105 -3.10878 D13 1.13786 -0.00015 0.03928 0.03212 0.07139 1.20925 D14 -3.01957 -0.00030 0.03788 0.03286 0.07075 -2.94882 D15 -1.01771 0.00027 0.03805 0.03984 0.07791 -0.93980 D16 -3.11608 0.00037 0.01024 -0.00628 0.00398 -3.11211 D17 0.02331 0.00040 0.01762 -0.01577 0.00186 0.02517 D18 0.00137 0.00010 -0.00824 0.01448 0.00623 0.00760 D19 3.14076 0.00012 -0.00086 0.00500 0.00412 -3.13831 D20 3.12247 -0.00001 -0.00571 0.00710 0.00137 3.12384 D21 -0.00301 0.00012 0.00638 -0.00822 -0.00182 -0.00484 D22 -0.03023 -0.00032 -0.01182 0.00856 -0.00328 -0.03351 D23 3.12748 -0.00018 0.00027 -0.00676 -0.00647 3.12100 D24 0.06345 -0.00017 0.01350 -0.02055 -0.00708 0.05636 D25 -2.07009 0.00047 0.01356 -0.01704 -0.00347 -2.07356 D26 2.21763 -0.00020 0.01405 -0.02446 -0.01042 2.20721 D27 -3.09361 -0.00029 0.00180 -0.00578 -0.00399 -3.09760 D28 1.05604 0.00035 0.00186 -0.00227 -0.00037 1.05566 D29 -0.93943 -0.00033 0.00235 -0.00969 -0.00732 -0.94675 Item Value Threshold Converged? Maximum Force 0.003554 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.136088 0.001800 NO RMS Displacement 0.050779 0.001200 NO Predicted change in Energy=-2.307415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226625 -0.105247 -0.363720 2 1 0 0.657169 -0.092598 0.270546 3 1 0 -0.722509 0.850448 -0.238156 4 6 0 -1.126460 -1.230278 0.097807 5 6 0 -2.192260 -1.082111 0.854879 6 1 0 -0.832846 -2.216236 -0.219999 7 1 0 -2.779286 -1.921857 1.173850 8 1 0 -2.520873 -0.115353 1.191101 9 6 0 -2.057538 0.218168 -2.727001 10 1 0 -2.717522 0.323615 -3.567205 11 1 0 -2.490875 0.374706 -1.760162 12 6 0 -0.792933 -0.103243 -2.894811 13 6 0 0.257297 -0.266475 -1.818925 14 1 0 -0.424270 -0.265438 -3.893825 15 1 0 1.042282 0.463580 -2.003639 16 1 0 0.721042 -1.244212 -1.929715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087909 0.000000 3 H 1.083983 1.746891 0.000000 4 C 1.512748 2.122613 2.146036 0.000000 5 C 2.510571 3.072430 2.662645 1.315690 0.000000 6 H 2.201008 2.640193 3.068722 1.076719 2.071137 7 H 3.490025 3.996420 3.729580 2.089972 1.073087 8 H 2.771488 3.308760 2.491919 2.093499 1.075013 9 C 3.006982 4.056045 2.894207 3.308239 3.812971 10 H 4.080540 5.127388 3.916656 4.287001 4.669775 11 H 2.703190 3.775226 2.381166 2.808853 3.008310 12 C 2.593671 3.481723 2.823527 3.215153 4.120252 13 C 1.542011 2.134483 2.169417 2.552952 3.716829 14 H 3.539261 4.305970 3.833806 4.166188 5.132538 15 H 2.150122 2.372670 2.526081 3.462466 4.585035 16 H 2.155842 2.484239 3.054966 2.743046 4.033307 6 7 8 9 10 6 H 0.000000 7 H 2.412074 0.000000 8 H 3.042096 1.824975 0.000000 9 C 3.702871 4.507468 3.959475 0.000000 10 H 4.605066 5.246290 4.782555 1.073610 0.000000 11 H 3.440079 3.737086 2.991824 1.071011 1.821917 12 C 3.408952 4.879237 4.436282 1.315557 2.082874 13 C 2.747098 4.573601 4.098942 2.533366 3.500605 14 H 4.179659 5.828478 5.502249 2.064684 2.390119 15 H 3.725439 5.512815 4.820539 3.192548 4.074365 16 H 2.506497 4.726903 4.639378 3.239557 4.118637 11 12 13 14 15 11 H 0.000000 12 C 2.097349 0.000000 13 C 2.822591 1.512336 0.000000 14 H 3.038612 1.077149 2.183975 0.000000 15 H 3.542652 2.117425 1.087796 2.501009 0.000000 16 H 3.600841 2.127285 1.087797 2.475372 1.739314 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 -0.455316 -0.926078 0.502784 2 1 0 -0.853141 -1.923646 0.676393 3 1 0 -0.401490 -0.432475 1.466360 4 6 0 -1.405715 -0.188669 -0.414480 5 6 0 -2.297702 0.696058 -0.023765 6 1 0 -1.332537 -0.444964 -1.457687 7 1 0 -2.965112 1.169297 -0.718117 8 1 0 -2.401148 0.981868 1.007383 9 6 0 1.448800 1.377503 0.171432 10 1 0 2.121046 2.204956 0.044752 11 1 0 0.499566 1.600371 0.614546 12 6 0 1.783739 0.166487 -0.218372 13 6 0 0.958817 -1.094391 -0.088568 14 1 0 2.747434 0.013404 -0.674561 15 1 0 1.511732 -1.793674 0.534800 16 1 0 0.877908 -1.560603 -1.068059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7218395 2.3892977 1.8686611 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 220.9433199360 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010635 -0.002992 0.000701 Ang= 1.27 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=4723350. 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) = -231.689130009 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000429636 -0.000086662 0.000639870 2 1 -0.000271603 -0.000080926 0.000210598 3 1 -0.000010324 0.000028462 0.000177492 4 6 0.000266477 0.000329344 -0.001465141 5 6 -0.000283872 0.000016320 0.000734310 6 1 0.000377604 -0.000035223 0.000352707 7 1 -0.000201982 0.000001768 0.000023337 8 1 -0.000083735 0.000003218 -0.000032598 9 6 -0.000245375 0.000322152 -0.000052147 10 1 -0.000115609 -0.000033423 0.000060328 11 1 -0.000023144 -0.000136179 -0.000108977 12 6 0.000293041 -0.000650706 -0.000335782 13 6 0.000003760 0.000276655 0.000088927 14 1 -0.000175670 0.000335218 -0.000117786 15 1 0.000057280 -0.000261940 -0.000163626 16 1 -0.000016485 -0.000028077 -0.000011512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465141 RMS 0.000329194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881012 RMS 0.000209956 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 5 6 7 8 DE= -2.19D-04 DEPred=-2.31D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.4000D+00 7.4374D-01 Trust test= 9.47D-01 RLast= 2.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00378 0.00635 0.00760 0.01734 0.02415 Eigenvalues --- 0.03150 0.03206 0.03284 0.03389 0.03721 Eigenvalues --- 0.04260 0.05407 0.05534 0.09614 0.09949 Eigenvalues --- 0.13005 0.13195 0.14910 0.15983 0.16003 Eigenvalues --- 0.16042 0.16489 0.17638 0.21449 0.21840 Eigenvalues --- 0.22016 0.26496 0.29160 0.32222 0.35073 Eigenvalues --- 0.35161 0.35404 0.35438 0.35597 0.36385 Eigenvalues --- 0.36522 0.36803 0.36853 0.36871 0.39153 Eigenvalues --- 0.63047 0.67870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.36446239D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97492 0.02508 Iteration 1 RMS(Cart)= 0.00972736 RMS(Int)= 0.00004929 Iteration 2 RMS(Cart)= 0.00006060 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 -0.00010 -0.00003 -0.00013 -0.00016 2.05569 R2 2.04843 0.00005 0.00000 0.00005 0.00005 2.04848 R3 2.85868 -0.00040 0.00004 -0.00101 -0.00096 2.85772 R4 2.91398 0.00055 0.00014 0.00120 0.00134 2.91531 R5 2.48629 0.00088 0.00010 0.00106 0.00117 2.48746 R6 2.03470 0.00003 0.00001 0.00010 0.00011 2.03482 R7 2.02784 0.00012 0.00001 0.00018 0.00018 2.02802 R8 2.03148 0.00002 0.00002 0.00006 0.00007 2.03155 R9 2.02883 0.00002 0.00000 0.00001 0.00001 2.02884 R10 2.02392 -0.00011 -0.00005 -0.00023 -0.00027 2.02365 R11 2.48604 0.00039 0.00006 0.00048 0.00054 2.48658 R12 2.85790 0.00056 0.00011 0.00143 0.00155 2.85945 R13 2.03552 0.00000 0.00001 -0.00004 -0.00003 2.03549 R14 2.05564 -0.00011 -0.00001 -0.00025 -0.00026 2.05537 R15 2.05564 0.00002 0.00000 -0.00002 -0.00002 2.05562 A1 1.86905 -0.00013 -0.00005 -0.00049 -0.00055 1.86850 A2 1.89020 -0.00011 -0.00024 -0.00068 -0.00092 1.88929 A3 1.87178 0.00045 -0.00008 0.00349 0.00341 1.87519 A4 1.92648 0.00009 0.00012 -0.00077 -0.00065 1.92583 A5 1.92310 0.00013 0.00002 0.00040 0.00042 1.92352 A6 1.97886 -0.00041 0.00020 -0.00178 -0.00158 1.97728 A7 2.18176 0.00004 0.00006 0.00033 0.00038 2.18214 A8 2.01391 -0.00014 -0.00003 -0.00056 -0.00059 2.01332 A9 2.08732 0.00009 -0.00004 0.00007 0.00002 2.08734 A10 2.12475 0.00015 0.00003 0.00065 0.00068 2.12544 A11 2.12806 -0.00003 0.00001 -0.00016 -0.00015 2.12791 A12 2.03036 -0.00012 -0.00005 -0.00048 -0.00053 2.02984 A13 2.03018 -0.00011 -0.00005 -0.00057 -0.00062 2.02957 A14 2.11191 0.00013 -0.00002 0.00062 0.00059 2.11250 A15 2.14099 -0.00003 0.00007 -0.00010 -0.00003 2.14096 A16 2.21827 -0.00004 0.00023 -0.00042 -0.00020 2.21807 A17 2.07613 -0.00025 -0.00017 -0.00136 -0.00152 2.07460 A18 1.98873 0.00029 -0.00006 0.00175 0.00168 1.99041 A19 2.02878 0.00016 0.00039 0.00019 0.00058 2.02936 A20 1.89288 0.00007 -0.00003 0.00113 0.00110 1.89397 A21 1.90063 -0.00001 -0.00015 0.00016 0.00001 1.90064 A22 1.88377 -0.00007 -0.00018 0.00052 0.00034 1.88411 A23 1.89717 -0.00011 0.00000 -0.00117 -0.00117 1.89600 A24 1.85281 -0.00006 -0.00007 -0.00094 -0.00101 1.85181 D1 1.75333 -0.00017 -0.00036 0.00804 0.00768 1.76102 D2 -1.36719 0.00008 -0.00030 0.01681 0.01650 -1.35069 D3 -0.28763 -0.00001 -0.00022 0.00947 0.00925 -0.27838 D4 2.87503 0.00025 -0.00017 0.01823 0.01807 2.89310 D5 -2.45478 0.00006 -0.00050 0.01086 0.01036 -2.44442 D6 0.70788 0.00031 -0.00044 0.01962 0.01918 0.72706 D7 -2.98829 -0.00013 -0.00202 0.00497 0.00295 -2.98534 D8 -0.86318 -0.00006 -0.00201 0.00667 0.00467 -0.85851 D9 1.14584 -0.00010 -0.00219 0.00626 0.00407 1.14991 D10 -0.95974 0.00004 -0.00212 0.00657 0.00445 -0.95529 D11 1.16538 0.00011 -0.00210 0.00827 0.00616 1.17154 D12 -3.10878 0.00008 -0.00228 0.00785 0.00556 -3.10322 D13 1.20925 -0.00005 -0.00179 0.00454 0.00275 1.21200 D14 -2.94882 0.00002 -0.00177 0.00624 0.00447 -2.94435 D15 -0.93980 -0.00001 -0.00195 0.00583 0.00387 -0.93593 D16 -3.11211 0.00005 -0.00010 0.00179 0.00169 -3.11042 D17 0.02517 0.00020 -0.00005 0.00458 0.00454 0.02971 D18 0.00760 -0.00022 -0.00016 -0.00733 -0.00748 0.00011 D19 -3.13831 -0.00007 -0.00010 -0.00453 -0.00463 3.14024 D20 3.12384 0.00000 -0.00003 0.00013 0.00010 3.12393 D21 -0.00484 0.00011 0.00005 0.00333 0.00338 -0.00146 D22 -0.03351 -0.00017 0.00008 -0.00361 -0.00353 -0.03703 D23 3.12100 -0.00006 0.00016 -0.00041 -0.00025 3.12076 D24 0.05636 -0.00001 0.00018 -0.01322 -0.01305 0.04332 D25 -2.07356 -0.00016 0.00009 -0.01524 -0.01515 -2.08872 D26 2.20721 0.00001 0.00026 -0.01381 -0.01355 2.19366 D27 -3.09760 -0.00012 0.00010 -0.01631 -0.01621 -3.11381 D28 1.05566 -0.00027 0.00001 -0.01833 -0.01832 1.03734 D29 -0.94675 -0.00010 0.00018 -0.01690 -0.01671 -0.96347 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.034671 0.001800 NO RMS Displacement 0.009721 0.001200 NO Predicted change in Energy=-1.661700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222711 -0.105620 -0.362774 2 1 0 0.660353 -0.094264 0.272390 3 1 0 -0.717676 0.850459 -0.236294 4 6 0 -1.123601 -1.229098 0.098814 5 6 0 -2.194860 -1.078896 0.848820 6 1 0 -0.821518 -2.216900 -0.205232 7 1 0 -2.782132 -1.917781 1.169924 8 1 0 -2.529375 -0.110585 1.174717 9 6 0 -2.060037 0.214915 -2.723458 10 1 0 -2.721151 0.325593 -3.562107 11 1 0 -2.494517 0.357167 -1.755084 12 6 0 -0.793804 -0.099423 -2.894592 13 6 0 0.257721 -0.268419 -1.819710 14 1 0 -0.425426 -0.247091 -3.895946 15 1 0 1.047132 0.456203 -2.006125 16 1 0 0.715396 -1.248791 -1.932313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087826 0.000000 3 H 1.084009 1.746490 0.000000 4 C 1.512239 2.121431 2.145140 0.000000 5 C 2.510896 3.074739 2.661194 1.316308 0.000000 6 H 2.200203 2.632423 3.069273 1.076778 2.071750 7 H 3.490519 3.997685 3.728616 2.091002 1.073184 8 H 2.772112 3.314941 2.489339 2.094001 1.075051 9 C 3.008544 4.058475 2.896866 3.305647 3.801749 10 H 4.082141 5.129739 3.917962 4.286207 4.658953 11 H 2.704404 3.777254 2.388979 2.798676 2.988710 12 C 2.595436 3.484878 2.823937 3.216428 4.115272 13 C 1.542718 2.137598 2.170367 2.551800 3.713903 14 H 3.541809 4.310139 3.831850 4.172516 5.131823 15 H 2.151453 2.375761 2.530274 3.461659 4.584512 16 H 2.156464 2.489313 3.055655 2.740032 4.029040 6 7 8 9 10 6 H 0.000000 7 H 2.413407 0.000000 8 H 3.042630 1.824792 0.000000 9 C 3.713370 4.497581 3.939796 0.000000 10 H 4.619685 5.237228 4.760727 1.073617 0.000000 11 H 3.439010 3.716690 2.967110 1.070867 1.821453 12 C 3.423031 4.876491 4.423981 1.315842 2.083478 13 C 2.750977 4.571543 4.093825 2.534240 3.501782 14 H 4.202192 5.831665 5.491526 2.064009 2.389513 15 H 3.725661 5.512381 4.819793 3.198013 4.078982 16 H 2.506423 4.722725 4.634403 3.235951 4.116403 11 12 13 14 15 11 H 0.000000 12 C 2.097469 0.000000 13 C 2.823180 1.513155 0.000000 14 H 3.038018 1.077134 2.185841 0.000000 15 H 3.551916 2.118287 1.087657 2.496892 0.000000 16 H 3.593613 2.127138 1.087785 2.482082 1.738534 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 -0.455412 -0.929829 0.502975 2 1 0 -0.854334 -1.926920 0.676278 3 1 0 -0.402189 -0.436690 1.466850 4 6 0 -1.405903 -0.192160 -0.413147 5 6 0 -2.292087 0.699492 -0.022891 6 1 0 -1.344279 -0.460358 -1.454168 7 1 0 -2.961464 1.171942 -0.716036 8 1 0 -2.386725 0.993940 1.006710 9 6 0 1.443441 1.379638 0.168223 10 1 0 2.115287 2.208161 0.046463 11 1 0 0.488356 1.602771 0.598085 12 6 0 1.784171 0.167861 -0.215103 13 6 0 0.959127 -1.094424 -0.090293 14 1 0 2.754211 0.016083 -0.658052 15 1 0 1.513231 -1.797344 0.527664 16 1 0 0.877888 -1.555057 -1.072379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7075527 2.3961454 1.8700467 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 220.9485205555 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 -0.000076 -0.000177 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=4723350. 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) = -231.689151627 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000079960 0.000025323 0.000173566 2 1 -0.000027885 -0.000141350 -0.000102365 3 1 0.000009953 0.000069404 0.000009886 4 6 -0.000020163 0.000038060 -0.000064048 5 6 0.000058154 -0.000024168 0.000044923 6 1 0.000103539 0.000007391 0.000063816 7 1 -0.000037152 -0.000005613 0.000031461 8 1 -0.000032586 0.000002785 -0.000048156 9 6 -0.000060544 -0.000042789 0.000015776 10 1 -0.000013674 0.000006179 -0.000019693 11 1 0.000021035 -0.000004397 -0.000049895 12 6 -0.000008423 0.000021324 0.000011945 13 6 0.000031103 0.000125430 -0.000024960 14 1 0.000058485 0.000111492 0.000011451 15 1 -0.000027724 -0.000087226 -0.000128079 16 1 0.000025843 -0.000101845 0.000074371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173566 RMS 0.000063019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148515 RMS 0.000059931 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 5 6 7 8 9 DE= -2.16D-05 DEPred=-1.66D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 2.4000D+00 1.6477D-01 Trust test= 1.30D+00 RLast= 5.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00249 0.00592 0.00688 0.01734 0.02358 Eigenvalues --- 0.03092 0.03234 0.03247 0.03405 0.03726 Eigenvalues --- 0.04525 0.05393 0.05534 0.09818 0.09944 Eigenvalues --- 0.12981 0.13455 0.14932 0.16001 0.16030 Eigenvalues --- 0.16049 0.16539 0.17567 0.21440 0.21904 Eigenvalues --- 0.22484 0.27227 0.29889 0.32351 0.35071 Eigenvalues --- 0.35162 0.35411 0.35507 0.35683 0.36384 Eigenvalues --- 0.36520 0.36803 0.36835 0.36871 0.39594 Eigenvalues --- 0.63082 0.68257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.14072934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44189 -0.41771 -0.02418 Iteration 1 RMS(Cart)= 0.01137852 RMS(Int)= 0.00007043 Iteration 2 RMS(Cart)= 0.00010035 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 -0.00008 -0.00004 -0.00024 -0.00029 2.05541 R2 2.04848 0.00006 0.00002 0.00018 0.00020 2.04868 R3 2.85772 -0.00005 -0.00047 0.00004 -0.00042 2.85729 R4 2.91531 0.00011 0.00046 -0.00015 0.00030 2.91562 R5 2.48746 0.00002 0.00041 -0.00026 0.00015 2.48761 R6 2.03482 0.00000 0.00004 0.00000 0.00004 2.03486 R7 2.02802 0.00003 0.00007 0.00002 0.00010 2.02812 R8 2.03155 0.00000 0.00002 -0.00001 0.00001 2.03156 R9 2.02884 0.00002 0.00001 0.00006 0.00007 2.02891 R10 2.02365 -0.00005 -0.00008 -0.00015 -0.00023 2.02342 R11 2.48658 0.00003 0.00018 -0.00006 0.00012 2.48670 R12 2.85945 0.00003 0.00057 -0.00018 0.00040 2.85984 R13 2.03549 -0.00001 -0.00002 -0.00005 -0.00007 2.03542 R14 2.05537 -0.00006 -0.00011 -0.00018 -0.00029 2.05509 R15 2.05562 0.00009 -0.00001 0.00036 0.00035 2.05596 A1 1.86850 0.00005 -0.00019 0.00085 0.00066 1.86916 A2 1.88929 -0.00009 -0.00018 -0.00163 -0.00180 1.88748 A3 1.87519 -0.00005 0.00159 -0.00196 -0.00038 1.87482 A4 1.92583 0.00004 -0.00040 0.00149 0.00109 1.92691 A5 1.92352 -0.00005 0.00016 0.00015 0.00031 1.92383 A6 1.97728 0.00010 -0.00089 0.00096 0.00007 1.97736 A7 2.18214 0.00004 0.00011 0.00024 0.00034 2.18249 A8 2.01332 -0.00008 -0.00024 -0.00048 -0.00072 2.01260 A9 2.08734 0.00004 0.00004 0.00026 0.00030 2.08764 A10 2.12544 0.00005 0.00027 0.00022 0.00049 2.12593 A11 2.12791 -0.00002 -0.00008 -0.00024 -0.00032 2.12759 A12 2.02984 -0.00002 -0.00019 0.00002 -0.00017 2.02967 A13 2.02957 0.00000 -0.00023 0.00013 -0.00010 2.02947 A14 2.11250 0.00000 0.00028 -0.00015 0.00013 2.11263 A15 2.14096 0.00000 -0.00008 0.00004 -0.00004 2.14092 A16 2.21807 0.00013 -0.00031 0.00064 0.00034 2.21841 A17 2.07460 -0.00003 -0.00051 0.00033 -0.00018 2.07442 A18 1.99041 -0.00010 0.00080 -0.00097 -0.00017 1.99024 A19 2.02936 0.00015 -0.00012 0.00046 0.00034 2.02970 A20 1.89397 0.00006 0.00051 0.00053 0.00104 1.89502 A21 1.90064 -0.00010 0.00015 -0.00036 -0.00021 1.90043 A22 1.88411 -0.00015 0.00032 -0.00166 -0.00134 1.88277 A23 1.89600 0.00002 -0.00052 0.00097 0.00045 1.89646 A24 1.85181 0.00001 -0.00038 0.00003 -0.00035 1.85145 D1 1.76102 0.00005 0.00374 0.01211 0.01585 1.77686 D2 -1.35069 0.00010 0.00758 0.01124 0.01882 -1.33187 D3 -0.27838 0.00002 0.00430 0.01120 0.01550 -0.26288 D4 2.89310 0.00007 0.00814 0.01033 0.01847 2.91157 D5 -2.44442 -0.00001 0.00506 0.00915 0.01420 -2.43022 D6 0.72706 0.00003 0.00890 0.00827 0.01718 0.74423 D7 -2.98534 0.00001 0.00325 0.00461 0.00786 -2.97748 D8 -0.85851 -0.00003 0.00400 0.00316 0.00716 -0.85135 D9 1.14991 -0.00004 0.00391 0.00328 0.00719 1.15710 D10 -0.95529 0.00002 0.00401 0.00459 0.00860 -0.94669 D11 1.17154 -0.00002 0.00475 0.00314 0.00789 1.17943 D12 -3.10322 -0.00004 0.00466 0.00326 0.00792 -3.09530 D13 1.21200 0.00010 0.00294 0.00737 0.01032 1.22232 D14 -2.94435 0.00006 0.00369 0.00592 0.00961 -2.93474 D15 -0.93593 0.00005 0.00360 0.00604 0.00964 -0.92629 D16 -3.11042 0.00003 0.00084 0.00001 0.00085 -3.10957 D17 0.02971 0.00008 0.00205 0.00098 0.00303 0.03274 D18 0.00011 -0.00002 -0.00316 0.00090 -0.00225 -0.00214 D19 3.14024 0.00003 -0.00195 0.00187 -0.00008 3.14017 D20 3.12393 -0.00002 0.00008 -0.00015 -0.00008 3.12386 D21 -0.00146 0.00001 0.00145 -0.00049 0.00095 -0.00051 D22 -0.03703 -0.00001 -0.00164 0.00103 -0.00060 -0.03764 D23 3.12076 0.00002 -0.00027 0.00069 0.00043 3.12118 D24 0.04332 -0.00002 -0.00594 -0.01143 -0.01736 0.02595 D25 -2.08872 -0.00008 -0.00678 -0.01113 -0.01791 -2.10663 D26 2.19366 -0.00002 -0.00624 -0.01079 -0.01703 2.17663 D27 -3.11381 -0.00004 -0.00726 -0.01109 -0.01835 -3.13216 D28 1.03734 -0.00011 -0.00810 -0.01079 -0.01890 1.01845 D29 -0.96347 -0.00005 -0.00756 -0.01046 -0.01802 -0.98149 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.039452 0.001800 NO RMS Displacement 0.011365 0.001200 NO Predicted change in Energy=-6.665701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220564 -0.106037 -0.362742 2 1 0 0.664022 -0.094462 0.270036 3 1 0 -0.715016 0.850498 -0.236799 4 6 0 -1.118748 -1.229236 0.104032 5 6 0 -2.196992 -1.077219 0.843735 6 1 0 -0.806548 -2.218573 -0.184482 7 1 0 -2.781855 -1.915791 1.170181 8 1 0 -2.541084 -0.107074 1.153840 9 6 0 -2.062496 0.213653 -2.721042 10 1 0 -2.723087 0.332332 -3.559057 11 1 0 -2.498792 0.341544 -1.751615 12 6 0 -0.794768 -0.093606 -2.894436 13 6 0 0.256541 -0.272060 -1.820576 14 1 0 -0.424513 -0.226323 -3.897149 15 1 0 1.051290 0.445974 -2.008907 16 1 0 0.706404 -1.256152 -1.933991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087674 0.000000 3 H 1.084114 1.746877 0.000000 4 C 1.512015 2.119797 2.145800 0.000000 5 C 2.510986 3.079017 2.660808 1.316388 0.000000 6 H 2.199537 2.623168 3.070881 1.076800 2.072016 7 H 3.490741 4.000196 3.728776 2.091400 1.073235 8 H 2.772154 3.324752 2.487036 2.093892 1.075057 9 C 3.009401 4.058989 2.897023 3.309628 3.793689 10 H 4.083040 5.129973 3.916407 4.293090 4.652762 11 H 2.705480 3.778964 2.394903 2.795586 2.973183 12 C 2.596023 3.484530 2.821476 3.222643 4.111891 13 C 1.542879 2.137345 2.170809 2.551808 3.710345 14 H 3.542329 4.309029 3.826499 4.182971 5.132416 15 H 2.152252 2.373948 2.534530 3.461200 4.583559 16 H 2.156585 2.491798 3.055957 2.735954 4.022125 6 7 8 9 10 6 H 0.000000 7 H 2.414255 0.000000 8 H 3.042721 1.824745 0.000000 9 C 3.731925 4.493732 3.917477 0.000000 10 H 4.644135 5.236717 4.736834 1.073654 0.000000 11 H 3.445837 3.703050 2.940190 1.070747 1.821329 12 C 3.443758 4.877497 4.408893 1.315906 2.083641 13 C 2.756061 4.569281 4.086695 2.534698 3.502255 14 H 4.230710 5.838595 5.477826 2.063927 2.389528 15 H 3.725573 5.511582 4.818089 3.202620 4.081887 16 H 2.505206 4.715820 4.626150 3.232118 4.114065 11 12 13 14 15 11 H 0.000000 12 C 2.097402 0.000000 13 C 2.823673 1.513364 0.000000 14 H 3.037832 1.077096 2.185882 0.000000 15 H 3.560925 2.117366 1.087505 2.489064 0.000000 16 H 3.585970 2.127788 1.087969 2.488676 1.738330 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 -0.455210 -0.930264 0.505048 2 1 0 -0.852126 -1.927577 0.680722 3 1 0 -0.399896 -0.435121 1.467897 4 6 0 -1.410211 -0.197877 -0.410250 5 6 0 -2.286669 0.704523 -0.022471 6 1 0 -1.362593 -0.481964 -1.447807 7 1 0 -2.960739 1.172290 -0.714322 8 1 0 -2.366845 1.014397 1.003831 9 6 0 1.441660 1.380821 0.162614 10 1 0 2.115887 2.208188 0.045930 11 1 0 0.481624 1.606746 0.579494 12 6 0 1.785548 0.167125 -0.211942 13 6 0 0.957792 -1.094151 -0.092479 14 1 0 2.761052 0.012541 -0.641630 15 1 0 1.512971 -1.801030 0.519702 16 1 0 0.873209 -1.549531 -1.076934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994286 2.3997353 1.8700108 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 220.9464160705 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001106 -0.000439 0.000278 Ang= 0.14 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=4723362. 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) = -231.689159277 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000057542 -0.000008373 0.000074116 2 1 0.000081879 -0.000012445 -0.000032764 3 1 0.000013292 -0.000050132 -0.000025431 4 6 -0.000080635 0.000055895 0.000189397 5 6 -0.000008997 -0.000016237 -0.000149454 6 1 0.000014948 -0.000000467 -0.000008078 7 1 0.000030906 -0.000002188 0.000019862 8 1 0.000020499 -0.000009409 0.000037472 9 6 0.000003661 -0.000096899 -0.000033438 10 1 0.000028577 0.000003084 -0.000024728 11 1 0.000020056 0.000026366 0.000003339 12 6 -0.000070198 0.000099211 0.000112308 13 6 -0.000065810 0.000025087 -0.000207435 14 1 0.000068154 -0.000006118 -0.000005918 15 1 0.000022768 0.000011170 0.000031928 16 1 -0.000021558 -0.000018546 0.000018824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207435 RMS 0.000062560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211239 RMS 0.000054048 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 5 6 7 8 9 10 DE= -7.65D-06 DEPred=-6.67D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 2.4000D+00 1.9665D-01 Trust test= 1.15D+00 RLast= 6.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00199 0.00584 0.00676 0.01734 0.02389 Eigenvalues --- 0.03174 0.03232 0.03272 0.03427 0.03724 Eigenvalues --- 0.04493 0.05393 0.05543 0.09820 0.10030 Eigenvalues --- 0.13031 0.13531 0.14934 0.16000 0.16030 Eigenvalues --- 0.16064 0.16652 0.17530 0.21429 0.21903 Eigenvalues --- 0.22458 0.27238 0.30460 0.32629 0.35159 Eigenvalues --- 0.35213 0.35437 0.35515 0.35829 0.36390 Eigenvalues --- 0.36522 0.36800 0.36849 0.36877 0.39702 Eigenvalues --- 0.63077 0.68852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.85950025D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24403 -0.31153 0.06108 0.00641 Iteration 1 RMS(Cart)= 0.00314779 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 0.00005 -0.00007 0.00022 0.00016 2.05556 R2 2.04868 -0.00005 0.00005 -0.00020 -0.00016 2.04852 R3 2.85729 0.00002 -0.00003 -0.00014 -0.00017 2.85713 R4 2.91562 0.00009 0.00002 0.00036 0.00038 2.91600 R5 2.48761 -0.00009 -0.00001 -0.00003 -0.00005 2.48757 R6 2.03486 0.00001 0.00001 0.00004 0.00004 2.03490 R7 2.02812 -0.00001 0.00001 -0.00002 -0.00001 2.02811 R8 2.03156 0.00000 0.00000 0.00000 0.00000 2.03156 R9 2.02891 0.00000 0.00002 0.00000 0.00001 2.02892 R10 2.02342 0.00000 -0.00005 0.00006 0.00002 2.02343 R11 2.48670 -0.00007 0.00001 -0.00010 -0.00009 2.48661 R12 2.85984 -0.00007 0.00002 -0.00026 -0.00024 2.85960 R13 2.03542 0.00003 -0.00001 0.00012 0.00010 2.03552 R14 2.05509 0.00002 -0.00005 0.00008 0.00002 2.05511 R15 2.05596 0.00001 0.00009 -0.00004 0.00005 2.05601 A1 1.86916 0.00004 0.00018 0.00016 0.00035 1.86950 A2 1.88748 -0.00001 -0.00044 0.00042 -0.00002 1.88747 A3 1.87482 -0.00010 -0.00034 -0.00016 -0.00050 1.87431 A4 1.92691 -0.00004 0.00034 -0.00044 -0.00010 1.92681 A5 1.92383 -0.00004 0.00005 -0.00020 -0.00015 1.92368 A6 1.97736 0.00014 0.00018 0.00024 0.00042 1.97777 A7 2.18249 0.00007 0.00007 0.00032 0.00040 2.18288 A8 2.01260 -0.00005 -0.00014 -0.00024 -0.00038 2.01222 A9 2.08764 -0.00002 0.00006 -0.00008 -0.00002 2.08762 A10 2.12593 -0.00002 0.00008 -0.00011 -0.00003 2.12590 A11 2.12759 0.00002 -0.00007 0.00014 0.00007 2.12766 A12 2.02967 0.00000 -0.00002 -0.00003 -0.00004 2.02962 A13 2.02947 0.00003 0.00001 0.00023 0.00024 2.02971 A14 2.11263 -0.00004 -0.00001 -0.00017 -0.00018 2.11245 A15 2.14092 0.00001 0.00001 -0.00006 -0.00005 2.14087 A16 2.21841 0.00015 0.00015 0.00041 0.00056 2.21897 A17 2.07442 -0.00001 0.00002 0.00000 0.00002 2.07444 A18 1.99024 -0.00014 -0.00017 -0.00040 -0.00057 1.98967 A19 2.02970 0.00021 0.00014 0.00068 0.00082 2.03052 A20 1.89502 -0.00009 0.00017 -0.00063 -0.00046 1.89455 A21 1.90043 -0.00007 -0.00009 -0.00012 -0.00021 1.90021 A22 1.88277 -0.00004 -0.00040 0.00040 0.00000 1.88277 A23 1.89646 -0.00006 0.00019 -0.00039 -0.00020 1.89626 A24 1.85145 0.00004 -0.00004 0.00002 -0.00001 1.85144 D1 1.77686 0.00003 0.00326 0.00136 0.00462 1.78148 D2 -1.33187 0.00002 0.00340 0.00130 0.00470 -1.32717 D3 -0.26288 0.00001 0.00310 0.00116 0.00426 -0.25862 D4 2.91157 0.00000 0.00325 0.00110 0.00435 2.91592 D5 -2.43022 -0.00001 0.00264 0.00159 0.00423 -2.42598 D6 0.74423 -0.00002 0.00278 0.00153 0.00432 0.74855 D7 -2.97748 0.00002 0.00120 0.00159 0.00280 -2.97468 D8 -0.85135 0.00004 0.00092 0.00209 0.00301 -0.84834 D9 1.15710 0.00000 0.00092 0.00171 0.00264 1.15973 D10 -0.94669 -0.00001 0.00126 0.00159 0.00284 -0.94385 D11 1.17943 0.00001 0.00097 0.00209 0.00306 1.18249 D12 -3.09530 -0.00003 0.00097 0.00171 0.00268 -3.09262 D13 1.22232 0.00001 0.00187 0.00103 0.00290 1.22522 D14 -2.93474 0.00003 0.00159 0.00153 0.00312 -2.93162 D15 -0.92629 -0.00001 0.00159 0.00115 0.00274 -0.92354 D16 -3.10957 0.00003 0.00007 0.00074 0.00081 -3.10876 D17 0.03274 -0.00004 0.00042 -0.00158 -0.00115 0.03158 D18 -0.00214 0.00003 -0.00008 0.00080 0.00071 -0.00143 D19 3.14017 -0.00003 0.00027 -0.00152 -0.00125 3.13892 D20 3.12386 0.00000 -0.00003 0.00057 0.00053 3.12439 D21 -0.00051 -0.00001 0.00002 -0.00037 -0.00036 -0.00086 D22 -0.03764 0.00003 0.00011 0.00098 0.00110 -0.03654 D23 3.12118 0.00002 0.00016 0.00004 0.00021 3.12139 D24 0.02595 -0.00002 -0.00331 -0.00290 -0.00621 0.01974 D25 -2.10663 -0.00002 -0.00333 -0.00285 -0.00618 -2.11281 D26 2.17663 -0.00001 -0.00318 -0.00289 -0.00606 2.17056 D27 -3.13216 -0.00001 -0.00336 -0.00200 -0.00536 -3.13752 D28 1.01845 0.00000 -0.00337 -0.00195 -0.00532 1.01312 D29 -0.98149 0.00000 -0.00322 -0.00198 -0.00521 -0.98669 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.012973 0.001800 NO RMS Displacement 0.003148 0.001200 NO Predicted change in Energy=-7.462292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220002 -0.106431 -0.362501 2 1 0 0.665594 -0.094800 0.269005 3 1 0 -0.714250 0.850107 -0.236504 4 6 0 -1.117668 -1.229187 0.106045 5 6 0 -2.197582 -1.076681 0.843163 6 1 0 -0.803335 -2.218914 -0.178877 7 1 0 -2.781362 -1.915262 1.171505 8 1 0 -2.543257 -0.106268 1.150658 9 6 0 -2.063373 0.213001 -2.721742 10 1 0 -2.722972 0.333858 -3.560235 11 1 0 -2.500978 0.336598 -1.752339 12 6 0 -0.794906 -0.091197 -2.894764 13 6 0 0.255713 -0.272893 -1.820952 14 1 0 -0.423168 -0.219458 -3.897566 15 1 0 1.052389 0.443129 -2.008867 16 1 0 0.702951 -1.258134 -1.935000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087757 0.000000 3 H 1.084031 1.747100 0.000000 4 C 1.511926 2.119767 2.145588 0.000000 5 C 2.511143 3.080832 2.660539 1.316365 0.000000 6 H 2.199223 2.621109 3.070855 1.076823 2.072001 7 H 3.490790 4.001261 3.728633 2.091359 1.073231 8 H 2.772574 3.327787 2.486793 2.093912 1.075056 9 C 3.010992 4.060366 2.898697 3.312196 3.793394 10 H 4.084632 5.131199 3.917737 4.296711 4.653555 11 H 2.707541 3.781417 2.398717 2.796215 2.970865 12 C 2.596748 3.484609 2.821152 3.225531 4.112271 13 C 1.543079 2.137203 2.170814 2.552252 3.709750 14 H 3.542701 4.308277 3.825189 4.186978 5.133994 15 H 2.152096 2.372273 2.535334 3.461018 4.583254 16 H 2.156621 2.492464 3.055819 2.735207 4.020474 6 7 8 9 10 6 H 0.000000 7 H 2.414193 0.000000 8 H 3.042740 1.824716 0.000000 9 C 3.737388 4.494706 3.915061 0.000000 10 H 4.651369 5.239401 4.734820 1.073661 0.000000 11 H 3.447959 3.701129 2.936887 1.070756 1.821477 12 C 3.450115 4.879320 4.407084 1.315858 2.083498 13 C 2.757715 4.569026 4.085641 2.534892 3.502259 14 H 4.239222 5.842287 5.476509 2.063942 2.389361 15 H 3.725460 5.511300 4.817998 3.204548 4.083140 16 H 2.505187 4.714089 4.624495 3.230442 4.112515 11 12 13 14 15 11 H 0.000000 12 C 2.097338 0.000000 13 C 2.824099 1.513237 0.000000 14 H 3.037843 1.077150 2.185420 0.000000 15 H 3.564208 2.117266 1.087517 2.486659 0.000000 16 H 3.583532 2.127549 1.087993 2.489711 1.738350 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 -0.455839 -0.930489 0.505096 2 1 0 -0.851863 -1.928216 0.680937 3 1 0 -0.400050 -0.435174 1.467735 4 6 0 -1.412028 -0.198817 -0.409386 5 6 0 -2.285700 0.706443 -0.022064 6 1 0 -1.367794 -0.486233 -1.446200 7 1 0 -2.961189 1.172834 -0.713453 8 1 0 -2.363313 1.018909 1.003649 9 6 0 1.442760 1.380971 0.160787 10 1 0 2.118723 2.207128 0.045524 11 1 0 0.481429 1.608724 0.573689 12 6 0 1.786588 0.166246 -0.210303 13 6 0 0.957096 -1.093961 -0.093223 14 1 0 2.763614 0.009679 -0.635930 15 1 0 1.511441 -1.802943 0.517299 16 1 0 0.871744 -1.547066 -1.078688 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984312 2.3990591 1.8689240 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 220.9247363864 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche6attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 -0.000104 0.000252 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160124 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000044042 0.000000219 0.000014794 2 1 0.000006136 -0.000001813 -0.000028902 3 1 0.000009852 0.000016374 -0.000014759 4 6 -0.000031303 -0.000018135 0.000093157 5 6 0.000058824 -0.000000041 0.000003959 6 1 -0.000018379 -0.000005877 -0.000016104 7 1 0.000000435 -0.000002897 -0.000025042 8 1 -0.000005223 -0.000001528 -0.000015789 9 6 -0.000008301 -0.000025598 -0.000003261 10 1 0.000012053 -0.000000093 -0.000004445 11 1 0.000013283 0.000009363 -0.000000121 12 6 -0.000024104 0.000027905 0.000050916 13 6 -0.000003753 0.000013447 -0.000082448 14 1 0.000028451 -0.000003363 0.000009078 15 1 0.000004042 0.000000718 0.000012517 16 1 0.000002029 -0.000008680 0.000006449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093157 RMS 0.000025793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065493 RMS 0.000017704 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 5 6 7 8 9 10 11 DE= -8.47D-07 DEPred=-7.46D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.99D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00188 0.00606 0.00668 0.01745 0.02398 Eigenvalues --- 0.03176 0.03263 0.03290 0.03643 0.03718 Eigenvalues --- 0.04530 0.05387 0.05551 0.09769 0.09954 Eigenvalues --- 0.13053 0.13557 0.14841 0.15993 0.16009 Eigenvalues --- 0.16032 0.16468 0.17568 0.21351 0.21877 Eigenvalues --- 0.22384 0.26944 0.28236 0.32415 0.35145 Eigenvalues --- 0.35202 0.35400 0.35531 0.35853 0.36392 Eigenvalues --- 0.36507 0.36802 0.36844 0.36869 0.39173 Eigenvalues --- 0.63125 0.68440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.81053691D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02806 0.04171 -0.13990 0.06765 0.00248 Iteration 1 RMS(Cart)= 0.00041415 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 -0.00001 -0.00001 -0.00001 -0.00001 2.05555 R2 2.04852 0.00001 0.00001 0.00000 0.00001 2.04853 R3 2.85713 0.00003 0.00004 0.00001 0.00005 2.85718 R4 2.91600 0.00002 -0.00005 0.00016 0.00011 2.91611 R5 2.48757 -0.00007 -0.00006 -0.00004 -0.00010 2.48747 R6 2.03490 0.00000 0.00000 0.00002 0.00002 2.03492 R7 2.02811 -0.00001 -0.00001 -0.00001 -0.00001 2.02810 R8 2.03156 0.00000 0.00000 -0.00001 -0.00001 2.03155 R9 2.02892 0.00000 0.00000 -0.00001 -0.00001 2.02892 R10 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R11 2.48661 -0.00002 -0.00003 -0.00002 -0.00004 2.48657 R12 2.85960 -0.00005 -0.00008 -0.00010 -0.00018 2.85942 R13 2.03552 0.00000 0.00000 0.00002 0.00002 2.03553 R14 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R15 2.05601 0.00001 0.00003 -0.00001 0.00002 2.05603 A1 1.86950 0.00001 0.00009 -0.00006 0.00003 1.86953 A2 1.88747 0.00000 -0.00009 0.00010 0.00002 1.88749 A3 1.87431 -0.00004 -0.00029 -0.00002 -0.00031 1.87400 A4 1.92681 0.00000 0.00013 0.00003 0.00016 1.92697 A5 1.92368 -0.00002 -0.00001 -0.00009 -0.00010 1.92358 A6 1.97777 0.00005 0.00015 0.00003 0.00018 1.97795 A7 2.18288 0.00000 0.00001 0.00002 0.00004 2.18292 A8 2.01222 0.00001 -0.00002 0.00002 0.00000 2.01222 A9 2.08762 -0.00001 0.00002 -0.00004 -0.00003 2.08760 A10 2.12590 -0.00002 -0.00001 -0.00009 -0.00010 2.12580 A11 2.12766 0.00001 -0.00001 0.00005 0.00004 2.12770 A12 2.02962 0.00001 0.00002 0.00004 0.00006 2.02969 A13 2.02971 0.00001 0.00004 0.00008 0.00012 2.02983 A14 2.11245 -0.00001 -0.00004 -0.00002 -0.00006 2.11239 A15 2.14087 -0.00001 0.00000 -0.00006 -0.00006 2.14082 A16 2.21897 0.00003 0.00008 0.00007 0.00014 2.21911 A17 2.07444 0.00001 0.00008 0.00006 0.00013 2.07458 A18 1.98967 -0.00005 -0.00015 -0.00012 -0.00027 1.98939 A19 2.03052 0.00002 0.00004 0.00006 0.00010 2.03062 A20 1.89455 -0.00002 -0.00002 -0.00015 -0.00017 1.89439 A21 1.90021 -0.00001 -0.00004 -0.00001 -0.00004 1.90017 A22 1.88277 0.00000 -0.00013 0.00024 0.00011 1.88288 A23 1.89626 0.00000 0.00011 -0.00011 0.00000 1.89625 A24 1.85144 0.00000 0.00004 -0.00004 0.00000 1.85144 D1 1.78148 0.00002 0.00066 -0.00013 0.00054 1.78202 D2 -1.32717 0.00000 0.00026 -0.00031 -0.00005 -1.32723 D3 -0.25862 0.00000 0.00053 -0.00013 0.00040 -0.25821 D4 2.91592 -0.00001 0.00013 -0.00032 -0.00019 2.91573 D5 -2.42598 0.00000 0.00033 -0.00006 0.00027 -2.42571 D6 0.74855 -0.00002 -0.00007 -0.00025 -0.00032 0.74823 D7 -2.97468 0.00001 0.00022 0.00020 0.00042 -2.97426 D8 -0.84834 0.00001 0.00006 0.00044 0.00050 -0.84784 D9 1.15973 0.00000 0.00007 0.00031 0.00038 1.16012 D10 -0.94385 -0.00001 0.00016 0.00007 0.00023 -0.94362 D11 1.18249 -0.00001 0.00000 0.00031 0.00031 1.18280 D12 -3.09262 -0.00002 0.00001 0.00018 0.00019 -3.09243 D13 1.22522 0.00001 0.00043 0.00006 0.00050 1.22572 D14 -2.93162 0.00001 0.00027 0.00031 0.00058 -2.93104 D15 -0.92354 0.00001 0.00029 0.00017 0.00046 -0.92309 D16 -3.10876 -0.00003 -0.00005 -0.00075 -0.00080 -3.10956 D17 0.03158 0.00001 -0.00014 0.00021 0.00006 0.03164 D18 -0.00143 -0.00001 0.00037 -0.00055 -0.00018 -0.00161 D19 3.13892 0.00002 0.00027 0.00040 0.00068 3.13959 D20 3.12439 0.00000 0.00000 0.00003 0.00003 3.12442 D21 -0.00086 0.00000 -0.00018 0.00008 -0.00010 -0.00096 D22 -0.03654 0.00001 0.00024 0.00008 0.00032 -0.03622 D23 3.12139 0.00001 0.00007 0.00013 0.00020 3.12158 D24 0.01974 0.00000 -0.00045 -0.00045 -0.00090 0.01884 D25 -2.11281 0.00000 -0.00035 -0.00048 -0.00084 -2.11364 D26 2.17056 0.00000 -0.00038 -0.00050 -0.00089 2.16968 D27 -3.13752 0.00000 -0.00028 -0.00050 -0.00078 -3.13830 D28 1.01312 0.00000 -0.00018 -0.00053 -0.00071 1.01241 D29 -0.98669 0.00000 -0.00021 -0.00055 -0.00076 -0.98746 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-7.880762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5119 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5431 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3164 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0732 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0737 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0708 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3159 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5132 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0875 -DE/DX = 0.0 ! ! R15 R(13,16) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1439 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.3903 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.3982 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.2187 -DE/DX = 0.0 ! ! A6 A(4,1,13) 113.318 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.07 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.2916 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6119 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8051 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.9059 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2889 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2939 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.0345 -DE/DX = 0.0 ! ! A15 A(11,9,12) 122.663 -DE/DX = 0.0 ! ! A16 A(9,12,13) 127.1377 -DE/DX = 0.0 ! ! A17 A(9,12,14) 118.8569 -DE/DX = 0.0 ! ! A18 A(13,12,14) 113.9995 -DE/DX = 0.0 ! ! A19 A(1,13,12) 116.3403 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.55 -DE/DX = 0.0 ! ! A21 A(1,13,16) 108.8742 -DE/DX = 0.0 ! ! A22 A(12,13,15) 107.8748 -DE/DX = 0.0 ! ! A23 A(12,13,16) 108.6475 -DE/DX = 0.0 ! ! A24 A(15,13,16) 106.0797 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 102.0713 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -76.0413 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -14.8176 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 167.0698 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -138.9986 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 42.8888 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -170.4367 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -48.6063 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 66.4479 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -54.0785 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 67.7519 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -177.1939 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 70.2001 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -167.9694 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -52.9152 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -178.1189 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 1.8096 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -0.0818 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) 179.8468 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 179.0144 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.0495 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -2.0937 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 178.8424 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) 1.131 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) -121.0549 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) 124.3641 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) -179.7665 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 58.0477 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -56.5333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220002 -0.106431 -0.362501 2 1 0 0.665594 -0.094800 0.269005 3 1 0 -0.714250 0.850107 -0.236504 4 6 0 -1.117668 -1.229187 0.106045 5 6 0 -2.197582 -1.076681 0.843163 6 1 0 -0.803335 -2.218914 -0.178877 7 1 0 -2.781362 -1.915262 1.171505 8 1 0 -2.543257 -0.106268 1.150658 9 6 0 -2.063373 0.213001 -2.721742 10 1 0 -2.722972 0.333858 -3.560235 11 1 0 -2.500978 0.336598 -1.752339 12 6 0 -0.794906 -0.091197 -2.894764 13 6 0 0.255713 -0.272893 -1.820952 14 1 0 -0.423168 -0.219458 -3.897566 15 1 0 1.052389 0.443129 -2.008867 16 1 0 0.702951 -1.258134 -1.935000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087757 0.000000 3 H 1.084031 1.747100 0.000000 4 C 1.511926 2.119767 2.145588 0.000000 5 C 2.511143 3.080832 2.660539 1.316365 0.000000 6 H 2.199223 2.621109 3.070855 1.076823 2.072001 7 H 3.490790 4.001261 3.728633 2.091359 1.073231 8 H 2.772574 3.327787 2.486793 2.093912 1.075056 9 C 3.010992 4.060366 2.898697 3.312196 3.793394 10 H 4.084632 5.131199 3.917737 4.296711 4.653555 11 H 2.707541 3.781417 2.398717 2.796215 2.970865 12 C 2.596748 3.484609 2.821152 3.225531 4.112271 13 C 1.543079 2.137203 2.170814 2.552252 3.709750 14 H 3.542701 4.308277 3.825189 4.186978 5.133994 15 H 2.152096 2.372273 2.535334 3.461018 4.583254 16 H 2.156621 2.492464 3.055819 2.735207 4.020474 6 7 8 9 10 6 H 0.000000 7 H 2.414193 0.000000 8 H 3.042740 1.824716 0.000000 9 C 3.737388 4.494706 3.915061 0.000000 10 H 4.651369 5.239401 4.734820 1.073661 0.000000 11 H 3.447959 3.701129 2.936887 1.070756 1.821477 12 C 3.450115 4.879320 4.407084 1.315858 2.083498 13 C 2.757715 4.569026 4.085641 2.534892 3.502259 14 H 4.239222 5.842287 5.476509 2.063942 2.389361 15 H 3.725460 5.511300 4.817998 3.204548 4.083140 16 H 2.505187 4.714089 4.624495 3.230442 4.112515 11 12 13 14 15 11 H 0.000000 12 C 2.097338 0.000000 13 C 2.824099 1.513237 0.000000 14 H 3.037843 1.077150 2.185420 0.000000 15 H 3.564208 2.117266 1.087517 2.486659 0.000000 16 H 3.583532 2.127549 1.087993 2.489711 1.738350 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 -0.455839 -0.930489 0.505096 2 1 0 -0.851863 -1.928216 0.680937 3 1 0 -0.400050 -0.435174 1.467735 4 6 0 -1.412028 -0.198817 -0.409386 5 6 0 -2.285700 0.706443 -0.022064 6 1 0 -1.367794 -0.486233 -1.446200 7 1 0 -2.961189 1.172834 -0.713453 8 1 0 -2.363313 1.018909 1.003649 9 6 0 1.442760 1.380971 0.160787 10 1 0 2.118723 2.207128 0.045524 11 1 0 0.481429 1.608724 0.573689 12 6 0 1.786588 0.166246 -0.210303 13 6 0 0.957096 -1.093961 -0.093223 14 1 0 2.763614 0.009679 -0.635930 15 1 0 1.511441 -1.802943 0.517299 16 1 0 0.871744 -1.547066 -1.078688 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984312 2.3990591 1.8689240 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04623 -0.97693 -0.87549 Alpha occ. eigenvalues -- -0.76397 -0.73576 -0.65624 -0.63293 -0.61759 Alpha occ. eigenvalues -- -0.57446 -0.55081 -0.54386 -0.48577 -0.47728 Alpha occ. eigenvalues -- -0.46968 -0.36522 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19987 0.27426 0.29060 0.30544 Alpha virt. eigenvalues -- 0.32663 0.34769 0.35551 0.36304 0.37389 Alpha virt. eigenvalues -- 0.39139 0.39763 0.42512 0.50947 0.52383 Alpha virt. eigenvalues -- 0.59569 0.61773 0.87425 0.88868 0.92698 Alpha virt. eigenvalues -- 0.96029 0.97485 1.02559 1.02894 1.05962 Alpha virt. eigenvalues -- 1.08893 1.09456 1.11627 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23746 1.29953 1.34393 1.34917 Alpha virt. eigenvalues -- 1.37246 1.37802 1.39577 1.41209 1.43922 Alpha virt. eigenvalues -- 1.45566 1.48262 1.57868 1.63410 1.67196 Alpha virt. eigenvalues -- 1.73044 1.77550 2.02166 2.05146 2.26907 Alpha virt. eigenvalues -- 2.57185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445834 0.388932 0.390946 0.264588 -0.079089 -0.040477 2 H 0.388932 0.501080 -0.023220 -0.050415 -0.000594 0.000516 3 H 0.390946 -0.023220 0.491486 -0.049067 0.001951 0.002114 4 C 0.264588 -0.050415 -0.049067 5.271406 0.546597 0.398263 5 C -0.079089 -0.000594 0.001951 0.546597 5.197683 -0.039804 6 H -0.040477 0.000516 0.002114 0.398263 -0.039804 0.456259 7 H 0.002574 -0.000071 0.000043 -0.050889 0.396754 -0.002191 8 H -0.001590 0.000127 0.002023 -0.055825 0.400335 0.002297 9 C -0.002015 -0.000061 0.001614 -0.003293 -0.001603 -0.000007 10 H -0.000003 0.000000 -0.000025 0.000031 0.000015 0.000000 11 H -0.001656 0.000124 0.000413 0.001542 0.002507 0.000087 12 C -0.071118 0.003427 -0.001170 0.004358 0.000093 0.000289 13 C 0.254147 -0.046764 -0.039251 -0.084761 0.001827 -0.000975 14 H 0.002196 -0.000030 0.000004 -0.000058 0.000000 -0.000009 15 H -0.040373 -0.002443 -0.001616 0.003672 -0.000045 -0.000016 16 H -0.043155 -0.000901 0.003138 -0.002435 0.000102 0.002456 7 8 9 10 11 12 1 C 0.002574 -0.001590 -0.002015 -0.000003 -0.001656 -0.071118 2 H -0.000071 0.000127 -0.000061 0.000000 0.000124 0.003427 3 H 0.000043 0.002023 0.001614 -0.000025 0.000413 -0.001170 4 C -0.050889 -0.055825 -0.003293 0.000031 0.001542 0.004358 5 C 0.396754 0.400335 -0.001603 0.000015 0.002507 0.000093 6 H -0.002191 0.002297 -0.000007 0.000000 0.000087 0.000289 7 H 0.465348 -0.021725 0.000009 0.000000 0.000011 0.000000 8 H -0.021725 0.472084 -0.000025 0.000000 0.000276 -0.000004 9 C 0.000009 -0.000025 5.207937 0.396971 0.394870 0.547554 10 H 0.000000 0.000000 0.396971 0.469762 -0.021087 -0.052775 11 H 0.000011 0.000276 0.394870 -0.021087 0.450819 -0.048617 12 C 0.000000 -0.000004 0.547554 -0.052775 -0.048617 5.253957 13 C -0.000067 0.000025 -0.069269 0.002568 -0.003630 0.263929 14 H 0.000000 0.000000 -0.045021 -0.002798 0.002184 0.404304 15 H 0.000000 0.000000 0.000781 -0.000055 0.000054 -0.050226 16 H 0.000000 0.000003 0.001101 -0.000053 0.000062 -0.049245 13 14 15 16 1 C 0.254147 0.002196 -0.040373 -0.043155 2 H -0.046764 -0.000030 -0.002443 -0.000901 3 H -0.039251 0.000004 -0.001616 0.003138 4 C -0.084761 -0.000058 0.003672 -0.002435 5 C 0.001827 0.000000 -0.000045 0.000102 6 H -0.000975 -0.000009 -0.000016 0.002456 7 H -0.000067 0.000000 0.000000 0.000000 8 H 0.000025 0.000000 0.000000 0.000003 9 C -0.069269 -0.045021 0.000781 0.001101 10 H 0.002568 -0.002798 -0.000055 -0.000053 11 H -0.003630 0.002184 0.000054 0.000062 12 C 0.263929 0.404304 -0.050226 -0.049245 13 C 5.439321 -0.042515 0.388640 0.382865 14 H -0.042515 0.466348 -0.000549 -0.000604 15 H 0.388640 -0.000549 0.507654 -0.029126 16 H 0.382865 -0.000604 -0.029126 0.519215 Mulliken charges: 1 1 C -0.469742 2 H 0.230291 3 H 0.220618 4 C -0.193712 5 C -0.426729 6 H 0.221199 7 H 0.210201 8 H 0.201998 9 C -0.429543 10 H 0.207450 11 H 0.222040 12 C -0.204756 13 C -0.446091 14 H 0.216551 15 H 0.223647 16 H 0.216577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018833 4 C 0.027487 5 C -0.014530 9 C -0.000052 12 C 0.011795 13 C -0.005867 Electronic spatial extent (au): = 702.1904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1275 Y= -0.5201 Z= -0.0289 Tot= 0.5363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0981 YY= -37.8965 ZZ= -38.9854 XY= -1.4874 XZ= -0.7040 YZ= 0.9636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4381 YY= 0.7635 ZZ= -0.3253 XY= -1.4874 XZ= -0.7040 YZ= 0.9636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2806 YYY= 0.1514 ZZZ= -0.6314 XYY= 1.6944 XXY= 5.1628 XXZ= -4.5875 XZZ= -4.2952 YZZ= -1.6721 YYZ= 1.5578 XYZ= -0.5795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.2761 YYYY= -260.9616 ZZZZ= -88.6733 XXXY= -16.2375 XXXZ= -5.1139 YYYX= 5.9829 YYYZ= 0.4123 ZZZX= -0.1266 ZZZY= 3.3123 XXYY= -137.9515 XXZZ= -116.5119 YYZZ= -60.3724 XXYZ= -2.5680 YYXZ= 0.1633 ZZXY= -5.1031 N-N= 2.209247363864D+02 E-N=-9.800784490357D+02 KE= 2.312716467638D+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,-0.220 0016182,-0.1064310917,-0.3625013789|H,0.6655937222,-0.0948001956,0.269 0046632|H,-0.7142503116,0.8501070576,-0.2365041923|C,-1.1176681288,-1. 2291868323,0.106044964|C,-2.1975823251,-1.0766813303,0.8431629675|H,-0 .803334899,-2.2189144026,-0.1788773796|H,-2.7813620721,-1.9152616432,1 .1715052945|H,-2.5432572298,-0.1062678769,1.1506577751|C,-2.0633733203 ,0.2130009366,-2.7217422375|H,-2.7229718346,0.3338583018,-3.5602353893 |H,-2.5009784489,0.3365982122,-1.7523388801|C,-0.7949058029,-0.0911967 388,-2.8947635625|C,0.2557130355,-0.2728931029,-1.8209519252|H,-0.4231 68272,-0.2194575299,-3.8975660314|H,1.0523891083,0.4431291789,-2.00886 73046|H,0.7029514274,-1.2581342031,-1.934999963||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6891601|RMSD=8.863e-009|RMSF=2.579e-005|Dipole=0 .2108397,-0.0046335,-0.0069179|Quadrupole=1.0260332,-0.5096843,-0.5163 49,-0.5051353,-1.019437,0.4117992|PG=C01 [X(C6H10)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:23:46 2013.