Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5336. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.c hk 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 -0.56649 -0.57061 -0.16388 C 0.5999 0.45813 -0.14744 H -1.50359 -0.02336 -0.1579 H -0.51739 -1.1393 -1.08615 H 1.53695 -0.08923 -0.14326 H 0.56003 1.04564 -1.05829 C 0.53804 1.3786 1.0478 C 0.32839 2.5691 1.56904 H 0.78291 0.72631 1.86735 H 0.40755 2.74755 2.62457 H 0.07215 3.41737 0.96084 C -0.51657 -1.51543 1.01278 C -0.31713 -2.70788 1.53355 H -0.77062 -0.87244 1.83687 H -0.41163 -2.88911 2.58735 H -0.0543 -3.55506 0.92663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 estimate D2E/DX2 ! ! R2 R(1,3) 1.0852 estimate D2E/DX2 ! ! R3 R(1,4) 1.0846 estimate D2E/DX2 ! ! R4 R(1,12) 1.5099 estimate D2E/DX2 ! ! R5 R(2,5) 1.0852 estimate D2E/DX2 ! ! R6 R(2,6) 1.0846 estimate D2E/DX2 ! ! R7 R(2,7) 1.5099 estimate D2E/DX2 ! ! R8 R(7,8) 1.3164 estimate D2E/DX2 ! ! R9 R(7,9) 1.0757 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0748 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.2989 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7737 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.3874 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.9502 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.8658 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4551 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.2989 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.7737 estimate D2E/DX2 ! ! A9 A(1,2,7) 112.3874 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.9502 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.8658 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4551 estimate D2E/DX2 ! ! A13 A(2,7,8) 150.61 estimate D2E/DX2 ! ! A14 A(2,7,9) 102.9515 estimate D2E/DX2 ! ! A15 A(8,7,9) 106.4373 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8674 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8481 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2841 estimate D2E/DX2 ! ! A19 A(1,12,13) 151.66 estimate D2E/DX2 ! ! A20 A(1,12,14) 102.4265 estimate D2E/DX2 ! ! A21 A(13,12,14) 105.9123 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8674 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8481 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2841 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.4349 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.4838 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 57.8803 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -63.4838 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 53.5975 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 174.9616 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 57.8803 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 174.9616 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -63.6743 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -109.4464 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 70.0359 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 129.8974 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -50.6204 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 11.5273 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -168.9905 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -109.4464 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 70.0348 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 129.8974 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -50.6214 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 11.5273 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -168.9916 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.2055 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.036 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.2673 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.4912 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.2055 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -1.036 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2687 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.4898 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 -0.566494 -0.570611 -0.163879 2 6 0 0.599904 0.458132 -0.147444 3 1 0 -1.503591 -0.023357 -0.157898 4 1 0 -0.517387 -1.139297 -1.086148 5 1 0 1.536950 -0.089227 -0.143265 6 1 0 0.560026 1.045637 -1.058291 7 6 0 0.538040 1.378596 1.047800 8 6 0 0.328395 2.569097 1.569045 9 1 0 0.782906 0.726312 1.867350 10 1 0 0.407551 2.747548 2.624575 11 1 0 0.072151 3.417374 0.960841 12 6 0 -0.516573 -1.515426 1.012778 13 6 0 -0.317126 -2.707884 1.533553 14 1 0 -0.770622 -0.872444 1.836871 15 1 0 -0.411631 -2.889107 2.587346 16 1 0 -0.054298 -3.555061 0.926628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555335 0.000000 3 H 1.085207 2.157923 0.000000 4 H 1.084617 2.163627 1.754870 0.000000 5 H 2.157923 1.085207 3.041290 2.492383 0.000000 6 H 2.163627 1.084617 2.492383 2.436294 1.754870 7 C 2.547071 1.509864 2.754530 3.465175 2.137980 8 C 3.696163 2.734269 3.613768 4.638704 3.385158 9 H 2.762025 2.040786 3.145108 3.727520 2.297011 10 H 4.442344 3.600349 4.367211 5.452755 4.121137 11 H 4.192480 3.203737 3.946285 5.030006 3.957390 12 C 1.509864 2.547071 2.137980 2.132361 2.754530 13 C 2.740692 3.700048 3.387535 3.059968 3.620315 14 H 2.033660 2.754321 2.288514 2.946078 3.139945 15 H 3.601200 4.439177 4.115977 4.070329 4.369500 16 H 3.218460 4.205631 3.968574 3.178306 3.960902 6 7 8 9 10 6 H 0.000000 7 C 2.132361 0.000000 8 C 3.045895 1.316412 0.000000 9 H 2.951444 1.075684 1.921307 0.000000 10 H 4.059957 2.092194 1.073431 2.190816 0.000000 11 H 3.152785 2.093139 1.074777 2.927241 1.824601 12 C 3.465175 3.080389 4.207937 2.728430 4.650252 13 C 4.644994 4.203163 5.316435 3.621491 5.610457 14 H 3.719089 2.720737 3.622675 2.229439 3.887533 15 H 5.451330 4.635231 5.601479 3.875122 5.695992 16 H 5.048140 4.970565 6.169640 4.462737 6.543639 11 12 13 14 15 11 H 0.000000 12 C 4.968079 0.000000 13 C 6.164277 1.316412 0.000000 14 H 4.458725 1.075684 1.914811 0.000000 15 H 6.530793 2.092194 1.073431 2.181517 0.000000 16 H 6.973665 2.093139 1.074777 2.922002 1.824601 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 0.613468 0.972427 -0.474318 2 6 0 -0.617308 0.968086 0.476597 3 1 0 0.253192 0.965853 -1.497956 4 1 0 1.169402 1.891112 -0.321509 5 1 0 -0.256995 0.964499 1.500236 6 1 0 -1.179950 1.882625 0.323475 7 6 0 -1.518269 -0.221286 0.245622 8 6 0 -2.651488 -0.735555 -0.183662 9 1 0 -0.930094 -1.044037 0.611992 10 1 0 -2.849462 -1.789509 -0.136321 11 1 0 -3.431524 -0.122894 -0.597589 12 6 0 1.523110 -0.210240 -0.242937 13 6 0 2.652494 -0.738017 0.180010 14 1 0 0.933685 -1.031183 -0.611349 15 1 0 2.840539 -1.793406 0.124817 16 1 0 3.439166 -0.135551 0.596337 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3943883 1.7304802 1.5193327 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6806709110 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= 6.08D-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=4722677. 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) = -231.636909259 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.18448 -11.18415 -11.17239 -11.17225 -11.16461 Alpha occ. eigenvalues -- -11.16445 -1.10122 -1.04834 -0.99423 -0.88827 Alpha occ. eigenvalues -- -0.77519 -0.73002 -0.65735 -0.64096 -0.61618 Alpha occ. eigenvalues -- -0.58896 -0.56285 -0.54250 -0.51035 -0.46648 Alpha occ. eigenvalues -- -0.42034 -0.37579 -0.35825 Alpha virt. eigenvalues -- 0.18012 0.18784 0.26716 0.29556 0.31110 Alpha virt. eigenvalues -- 0.32955 0.33637 0.34936 0.35386 0.35856 Alpha virt. eigenvalues -- 0.38157 0.39772 0.46169 0.48941 0.49501 Alpha virt. eigenvalues -- 0.59644 0.61244 0.86281 0.87688 0.95669 Alpha virt. eigenvalues -- 0.98203 0.99293 1.01240 1.04304 1.05083 Alpha virt. eigenvalues -- 1.07318 1.09212 1.12327 1.12741 1.16113 Alpha virt. eigenvalues -- 1.21448 1.22457 1.28645 1.31230 1.33516 Alpha virt. eigenvalues -- 1.34987 1.35506 1.36779 1.39778 1.40639 Alpha virt. eigenvalues -- 1.43324 1.50538 1.58423 1.62374 1.67484 Alpha virt. eigenvalues -- 1.76197 1.82161 2.00526 2.04047 2.38623 Alpha virt. eigenvalues -- 2.55261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442368 0.280864 0.393310 0.383907 -0.046460 -0.038841 2 C 0.280864 5.442038 -0.046424 -0.038879 0.392866 0.384142 3 H 0.393310 -0.046424 0.478124 -0.022807 0.002982 -0.000385 4 H 0.383907 -0.038879 -0.022807 0.509997 -0.000418 -0.003342 5 H -0.046460 0.392866 0.002982 -0.000418 0.478271 -0.022624 6 H -0.038841 0.384142 -0.000385 -0.003342 -0.022624 0.508879 7 C -0.092871 0.228820 -0.000147 0.004239 -0.045827 -0.056714 8 C -0.001860 -0.016216 0.000559 0.000030 0.000180 -0.001243 9 H -0.002543 -0.072100 0.000282 -0.000108 -0.003332 0.004702 10 H -0.000036 0.001527 -0.000009 0.000000 -0.000036 -0.000051 11 H -0.000051 -0.001462 0.000017 0.000000 -0.000038 0.001092 12 C 0.226653 -0.093250 -0.045980 -0.057044 -0.000150 0.004251 13 C -0.014544 -0.001944 0.000164 -0.001356 0.000544 0.000032 14 H -0.073621 -0.002696 -0.003564 0.004845 0.000275 -0.000109 15 H 0.001525 -0.000036 -0.000035 -0.000053 -0.000009 0.000000 16 H -0.001504 -0.000050 -0.000039 0.001054 0.000015 0.000000 7 8 9 10 11 12 1 C -0.092871 -0.001860 -0.002543 -0.000036 -0.000051 0.226653 2 C 0.228820 -0.016216 -0.072100 0.001527 -0.001462 -0.093250 3 H -0.000147 0.000559 0.000282 -0.000009 0.000017 -0.045980 4 H 0.004239 0.000030 -0.000108 0.000000 0.000000 -0.057044 5 H -0.045827 0.000180 -0.003332 -0.000036 -0.000038 -0.000150 6 H -0.056714 -0.001243 0.004702 -0.000051 0.001092 0.004251 7 C 5.318618 0.558219 0.395676 -0.057215 -0.059184 -0.001576 8 C 0.558219 5.169362 -0.080268 0.413067 0.387761 0.000095 9 H 0.395676 -0.080268 0.552188 -0.008187 0.004977 0.003125 10 H -0.057215 0.413067 -0.008187 0.456879 -0.024863 0.000003 11 H -0.059184 0.387761 0.004977 -0.024863 0.497711 0.000000 12 C -0.001576 0.000095 0.003125 0.000003 0.000000 5.324667 13 C 0.000094 0.000002 0.000676 0.000000 0.000000 0.558059 14 H 0.003188 0.000668 -0.001717 0.000027 -0.000006 0.395399 15 H 0.000004 0.000000 0.000029 0.000000 0.000000 -0.057730 16 H 0.000000 0.000000 -0.000006 0.000000 0.000000 -0.059525 13 14 15 16 1 C -0.014544 -0.073621 0.001525 -0.001504 2 C -0.001944 -0.002696 -0.000036 -0.000050 3 H 0.000164 -0.003564 -0.000035 -0.000039 4 H -0.001356 0.004845 -0.000053 0.001054 5 H 0.000544 0.000275 -0.000009 0.000015 6 H 0.000032 -0.000109 0.000000 0.000000 7 C 0.000094 0.003188 0.000004 0.000000 8 C 0.000002 0.000668 0.000000 0.000000 9 H 0.000676 -0.001717 0.000029 -0.000006 10 H 0.000000 0.000027 0.000000 0.000000 11 H 0.000000 -0.000006 0.000000 0.000000 12 C 0.558059 0.395399 -0.057730 -0.059525 13 C 5.168204 -0.082053 0.413951 0.387482 14 H -0.082053 0.557086 -0.008669 0.005134 15 H 0.413951 -0.008669 0.457406 -0.025150 16 H 0.387482 0.005134 -0.025150 0.499097 Mulliken charges: 1 1 C -0.456296 2 C -0.457201 3 H 0.243954 4 H 0.219936 5 H 0.243761 6 H 0.220212 7 C -0.195324 8 C -0.430357 9 H 0.206604 10 H 0.218895 11 H 0.194047 12 C -0.196996 13 C -0.429310 14 H 0.205814 15 H 0.218766 16 H 0.193494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007594 2 C 0.006773 7 C 0.011281 8 C -0.017415 12 C 0.008818 13 C -0.017050 Electronic spatial extent (au): = 826.8604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0171 Y= 0.2787 Z= -0.0036 Tot= 0.2792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7799 YY= -36.5115 ZZ= -41.1592 XY= -0.0230 XZ= 1.9739 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6297 YY= 2.6387 ZZ= -2.0090 XY= -0.0230 XZ= 1.9739 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1784 YYY= -3.4409 ZZZ= 0.0027 XYY= -0.0196 XXY= -3.4998 XXZ= -0.0443 XZZ= -0.0202 YZZ= 2.5501 YYZ= -0.0146 XYZ= 0.1961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.6648 YYYY= -197.5093 ZZZZ= -86.8754 XXXY= -0.1025 XXXZ= 33.1559 YYYX= -0.0445 YYYZ= 0.0394 ZZZX= 1.9716 ZZZY= -0.0016 XXYY= -158.8613 XXZZ= -172.1763 YYZZ= -52.0243 XXYZ= 0.0813 YYXZ= 0.9123 ZZXY= -0.0137 N-N= 2.146806709110D+02 E-N=-9.672626550564D+02 KE= 2.312666797247D+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 0.008368886 -0.029926369 -0.025932069 2 6 -0.007818397 0.029582068 -0.024005469 3 1 0.000129401 -0.004410931 0.003866065 4 1 0.001234721 0.004956163 -0.005187527 5 1 -0.000161829 0.004228692 0.003829277 6 1 -0.001215133 -0.004692679 -0.005127454 7 6 0.017896229 -0.045569869 0.062568247 8 6 -0.009180943 0.019565375 -0.043403639 9 1 0.002852648 -0.007460179 0.006466595 10 1 0.000568282 -0.003351837 -0.001906429 11 1 -0.000957315 0.004414829 0.001680853 12 6 -0.019211829 0.046505286 0.065006598 13 6 0.010104529 -0.020414074 -0.044498620 14 1 -0.003028520 0.007762845 0.006836074 15 1 -0.000526100 0.003394755 -0.001955279 16 1 0.000945370 -0.004584075 0.001762777 ------------------------------------------------------------------- Cartesian Forces: Max 0.065006598 RMS 0.021183967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072863764 RMS 0.015474444 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 0.00635 0.00635 0.01678 0.01679 Eigenvalues --- 0.03194 0.03194 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09233 0.09233 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27203 0.31364 0.31364 Eigenvalues --- 0.35372 0.35372 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62834 0.62834 RFO step: Lambda=-5.89464980D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.12430401 RMS(Int)= 0.00631524 Iteration 2 RMS(Cart)= 0.01111427 RMS(Int)= 0.00004145 Iteration 3 RMS(Cart)= 0.00004489 RMS(Int)= 0.00003747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93916 -0.00068 0.00000 -0.00134 -0.00134 2.93781 R2 2.05074 -0.00231 0.00000 -0.00365 -0.00365 2.04709 R3 2.04963 0.00187 0.00000 0.00294 0.00294 2.05257 R4 2.85323 0.00033 0.00000 0.00058 0.00058 2.85381 R5 2.05074 -0.00226 0.00000 -0.00356 -0.00356 2.04718 R6 2.04963 0.00181 0.00000 0.00285 0.00285 2.05248 R7 2.85323 -0.00010 0.00000 -0.00017 -0.00017 2.85305 R8 2.48766 0.00290 0.00000 0.00275 0.00275 2.49041 R9 2.03275 0.01010 0.00000 0.01551 0.01551 2.04826 R10 2.02849 -0.00239 0.00000 -0.00365 -0.00365 2.02484 R11 2.03103 0.00276 0.00000 0.00423 0.00423 2.03526 R12 2.48766 0.00348 0.00000 0.00330 0.00330 2.49096 R13 2.03275 0.01059 0.00000 0.01627 0.01627 2.04901 R14 2.02849 -0.00245 0.00000 -0.00373 -0.00373 2.02476 R15 2.03103 0.00285 0.00000 0.00436 0.00436 2.03540 A1 1.89017 0.00470 0.00000 0.01239 0.01232 1.90250 A2 1.89846 -0.00468 0.00000 -0.01464 -0.01463 1.88383 A3 1.96153 -0.00193 0.00000 -0.00460 -0.00462 1.95691 A4 1.88409 -0.00027 0.00000 -0.00022 -0.00008 1.88400 A5 1.91752 -0.00492 0.00000 -0.02077 -0.02071 1.89681 A6 1.91035 0.00710 0.00000 0.02779 0.02785 1.93820 A7 1.89017 0.00454 0.00000 0.01212 0.01206 1.90224 A8 1.89846 -0.00466 0.00000 -0.01461 -0.01460 1.88385 A9 1.96153 -0.00163 0.00000 -0.00390 -0.00392 1.95761 A10 1.88409 -0.00022 0.00000 -0.00014 -0.00002 1.88407 A11 1.91752 -0.00484 0.00000 -0.02021 -0.02015 1.89737 A12 1.91035 0.00681 0.00000 0.02668 0.02674 1.93709 A13 2.62864 -0.07068 0.00000 -0.16503 -0.16503 2.46361 A14 1.79684 0.03345 0.00000 0.07690 0.07690 1.87375 A15 1.85768 0.03723 0.00000 0.08813 0.08813 1.94581 A16 2.12699 -0.00684 0.00000 -0.02034 -0.02034 2.10665 A17 2.12665 0.00743 0.00000 0.02209 0.02209 2.14874 A18 2.02954 -0.00059 0.00000 -0.00176 -0.00176 2.02778 A19 2.64697 -0.07286 0.00000 -0.17013 -0.17013 2.47684 A20 1.78768 0.03444 0.00000 0.07915 0.07915 1.86683 A21 1.84852 0.03842 0.00000 0.09098 0.09098 1.93950 A22 2.12699 -0.00698 0.00000 -0.02076 -0.02076 2.10622 A23 2.12665 0.00766 0.00000 0.02279 0.02279 2.14944 A24 2.02954 -0.00068 0.00000 -0.00203 -0.00203 2.02751 D1 3.13173 -0.00257 0.00000 -0.01272 -0.01274 3.11899 D2 -1.10800 -0.00287 0.00000 -0.01418 -0.01419 -1.12220 D3 1.01020 0.00145 0.00000 0.00686 0.00686 1.01707 D4 -1.10800 -0.00286 0.00000 -0.01414 -0.01415 -1.12215 D5 0.93545 -0.00316 0.00000 -0.01560 -0.01560 0.91985 D6 3.05366 0.00116 0.00000 0.00545 0.00546 3.05911 D7 1.01020 0.00163 0.00000 0.00783 0.00784 1.01804 D8 3.05366 0.00133 0.00000 0.00637 0.00638 3.06004 D9 -1.11133 0.00565 0.00000 0.02742 0.02744 -1.08388 D10 -1.91020 0.00112 0.00000 -0.00031 -0.00027 -1.91047 D11 1.22236 0.00135 0.00000 0.00174 0.00178 1.22413 D12 2.26714 -0.00015 0.00000 0.00142 0.00133 2.26847 D13 -0.88349 0.00008 0.00000 0.00346 0.00338 -0.88012 D14 0.20119 -0.00116 0.00000 -0.00264 -0.00260 0.19859 D15 -2.94944 -0.00093 0.00000 -0.00060 -0.00055 -2.94999 D16 -1.91020 0.00113 0.00000 0.00000 0.00003 -1.91017 D17 1.22234 0.00137 0.00000 0.00212 0.00215 1.22449 D18 2.26714 -0.00019 0.00000 0.00121 0.00114 2.26827 D19 -0.88351 0.00006 0.00000 0.00333 0.00325 -0.88026 D20 0.20119 -0.00113 0.00000 -0.00261 -0.00256 0.19863 D21 -2.94946 -0.00089 0.00000 -0.00049 -0.00044 -2.94990 D22 3.12773 0.00013 0.00000 0.00120 0.00120 3.12893 D23 -0.01808 0.00024 0.00000 0.00196 0.00196 -0.01612 D24 -0.00467 -0.00009 0.00000 -0.00088 -0.00088 -0.00555 D25 3.13271 0.00002 0.00000 -0.00012 -0.00012 3.13259 D26 3.12773 0.00012 0.00000 0.00111 0.00111 3.12883 D27 -0.01808 0.00023 0.00000 0.00190 0.00190 -0.01618 D28 -0.00469 -0.00009 0.00000 -0.00090 -0.00090 -0.00559 D29 3.13269 0.00002 0.00000 -0.00010 -0.00010 3.13259 Item Value Threshold Converged? Maximum Force 0.072864 0.000450 NO RMS Force 0.015474 0.000300 NO Maximum Displacement 0.402350 0.001800 NO RMS Displacement 0.127144 0.001200 NO Predicted change in Energy=-2.859483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574565 -0.561838 -0.088320 2 6 0 0.606968 0.448394 -0.072051 3 1 0 -1.508324 -0.012804 -0.076540 4 1 0 -0.525582 -1.118857 -1.019506 5 1 0 1.540498 -0.101132 -0.060684 6 1 0 0.568187 1.023320 -0.992716 7 6 0 0.564185 1.355465 1.134101 8 6 0 0.332456 2.609133 1.467858 9 1 0 0.801680 0.750993 2.001873 10 1 0 0.384474 2.921315 2.491553 11 1 0 0.086899 3.373409 0.749842 12 6 0 -0.544784 -1.491013 1.101791 13 6 0 -0.319616 -2.747136 1.431940 14 1 0 -0.792624 -0.896162 1.973809 15 1 0 -0.386229 -3.064322 2.453201 16 1 0 -0.065422 -3.508483 0.713713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554624 0.000000 3 H 1.083274 2.164990 0.000000 4 H 1.086175 2.153280 1.754513 0.000000 5 H 2.164834 1.083322 3.050142 2.494753 0.000000 6 H 2.153263 1.086125 2.494961 2.405405 1.754555 7 C 2.543052 1.509772 2.762807 3.456571 2.121879 8 C 3.646840 2.667484 3.556429 4.563016 3.337865 9 H 2.826037 2.104909 3.199891 3.792980 2.350768 10 H 4.439354 3.568881 4.334379 5.429432 4.121346 11 H 4.077526 3.082481 3.833286 4.866844 3.852575 12 C 1.510171 2.542781 2.121786 2.153780 2.762520 13 C 2.674269 3.651295 3.341423 2.950136 3.562203 14 H 2.100404 2.819970 2.344457 3.013443 3.196043 15 H 3.571725 4.438751 4.119520 3.982957 4.337326 16 H 3.095997 4.089793 3.863449 2.987660 3.845610 6 7 8 9 10 6 H 0.000000 7 C 2.152600 0.000000 8 C 2.936800 1.317869 0.000000 9 H 3.015999 1.083891 1.989480 0.000000 10 H 3.971935 2.080111 1.071501 2.263658 0.000000 11 H 2.964973 2.108923 1.077015 2.992584 1.823868 12 C 3.456521 3.055043 4.208890 2.765809 4.718432 13 C 4.569846 4.207272 5.395934 3.717396 5.809463 14 H 3.786356 2.759685 3.716031 2.292534 4.028244 15 H 5.430845 4.709334 5.803060 4.021374 6.035173 16 H 4.883708 4.922511 6.176752 4.533691 6.686212 11 12 13 14 15 11 H 0.000000 12 C 4.917874 0.000000 13 C 6.171837 1.318159 0.000000 14 H 4.527791 1.084291 1.985815 0.000000 15 H 6.676051 2.080084 1.071456 2.257408 0.000000 16 H 6.883672 2.109640 1.077086 2.990131 1.823736 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 0.606371 0.910511 -0.482692 2 6 0 -0.610142 0.905883 0.485260 3 1 0 0.244787 0.898291 -1.503766 4 1 0 1.150607 1.838259 -0.331474 5 1 0 -0.248199 0.894953 1.506271 6 1 0 -1.160570 1.830090 0.335134 7 6 0 -1.501196 -0.294521 0.274393 8 6 0 -2.690320 -0.621114 -0.190470 9 1 0 -0.959157 -1.165176 0.625067 10 1 0 -3.014058 -1.642525 -0.195705 11 1 0 -3.388789 0.100793 -0.578995 12 6 0 1.504349 -0.285475 -0.273247 13 6 0 2.692351 -0.622812 0.187619 14 1 0 0.961200 -1.154664 -0.627064 15 1 0 3.009058 -1.646389 0.185570 16 1 0 3.396642 0.091536 0.579788 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1159768 1.6977184 1.5278625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9706232508 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 -0.001105 -0.000034 Ang= -0.13 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=4722839. 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) = -231.668516539 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.007240728 -0.023441272 -0.014510995 2 6 -0.006811866 0.022852356 -0.013465239 3 1 -0.000039795 -0.000301740 0.001112267 4 1 -0.000197278 0.000701482 -0.000480011 5 1 0.000017966 0.000242153 0.001031498 6 1 0.000191778 -0.000641633 -0.000470736 7 6 0.010849420 -0.024983402 0.042517372 8 6 -0.004540910 0.004609741 -0.030205223 9 1 0.000313117 0.000017080 -0.000280678 10 1 0.000299963 -0.000743650 0.000393240 11 1 -0.000032152 -0.000089948 0.000549456 12 6 -0.011811699 0.025432907 0.044432517 13 6 0.005122196 -0.004551596 -0.031333757 14 1 -0.000308720 0.000019345 -0.000270384 15 1 -0.000312600 0.000805973 0.000397744 16 1 0.000019851 0.000072205 0.000582927 ------------------------------------------------------------------- Cartesian Forces: Max 0.044432517 RMS 0.013587841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049198014 RMS 0.010191049 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= -3.16D-02 DEPred=-2.86D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0885D-01 Trust test= 1.11D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00635 0.00635 0.01690 0.01690 Eigenvalues --- 0.03194 0.03194 0.03194 0.03195 0.04137 Eigenvalues --- 0.04180 0.05450 0.05451 0.09179 0.09187 Eigenvalues --- 0.11489 0.12748 0.14322 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.17597 0.21983 Eigenvalues --- 0.22000 0.22289 0.27233 0.31364 0.31508 Eigenvalues --- 0.35372 0.35391 0.35442 0.35465 0.36521 Eigenvalues --- 0.36621 0.36633 0.36784 0.36800 0.38405 Eigenvalues --- 0.62834 0.63530 RFO step: Lambda=-1.02463757D-02 EMin= 2.29994842D-03 Quartic linear search produced a step of 1.52613. Iteration 1 RMS(Cart)= 0.22233027 RMS(Int)= 0.03243992 Iteration 2 RMS(Cart)= 0.12634877 RMS(Int)= 0.00609904 Iteration 3 RMS(Cart)= 0.00963401 RMS(Int)= 0.00012021 Iteration 4 RMS(Cart)= 0.00002295 RMS(Int)= 0.00011995 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93781 0.00104 -0.00205 0.01271 0.01066 2.94847 R2 2.04709 -0.00011 -0.00558 0.00822 0.00265 2.04974 R3 2.05257 0.00004 0.00449 -0.00692 -0.00243 2.05015 R4 2.85381 -0.00266 0.00089 -0.02209 -0.02121 2.83260 R5 2.04718 -0.00010 -0.00544 0.00807 0.00263 2.04981 R6 2.05248 0.00005 0.00435 -0.00662 -0.00227 2.05021 R7 2.85305 -0.00256 -0.00027 -0.01943 -0.01969 2.83336 R8 2.49041 -0.00307 0.00420 -0.01832 -0.01412 2.47630 R9 2.04826 -0.00017 0.02367 -0.03893 -0.01526 2.03299 R10 2.02484 0.00017 -0.00556 0.01003 0.00447 2.02931 R11 2.03526 -0.00042 0.00645 -0.01313 -0.00668 2.02859 R12 2.49096 -0.00328 0.00504 -0.02039 -0.01535 2.47561 R13 2.04901 -0.00014 0.02482 -0.04058 -0.01576 2.03326 R14 2.02476 0.00016 -0.00570 0.01015 0.00446 2.02922 R15 2.03540 -0.00044 0.00666 -0.01354 -0.00688 2.02852 A1 1.90250 0.00005 0.01881 -0.03103 -0.01250 1.89000 A2 1.88383 -0.00068 -0.02233 0.03508 0.01291 1.89674 A3 1.95691 0.00111 -0.00706 0.02539 0.01827 1.97518 A4 1.88400 0.00024 -0.00013 0.00088 0.00105 1.88505 A5 1.89681 -0.00123 -0.03161 0.04831 0.01679 1.91360 A6 1.93820 0.00050 0.04250 -0.07962 -0.03700 1.90120 A7 1.90224 -0.00001 0.01841 -0.03103 -0.01289 1.88935 A8 1.88385 -0.00068 -0.02229 0.03474 0.01261 1.89646 A9 1.95761 0.00119 -0.00598 0.02449 0.01845 1.97606 A10 1.88407 0.00024 -0.00002 0.00042 0.00068 1.88475 A11 1.89737 -0.00117 -0.03075 0.04800 0.01734 1.91471 A12 1.93709 0.00041 0.04080 -0.07762 -0.03669 1.90040 A13 2.46361 -0.04746 -0.25186 -0.07289 -0.32475 2.13885 A14 1.87375 0.02354 0.11736 0.05016 0.16752 2.04126 A15 1.94581 0.02392 0.13450 0.02275 0.15725 2.10307 A16 2.10665 -0.00141 -0.03103 0.03876 0.00773 2.11438 A17 2.14874 0.00106 0.03372 -0.04913 -0.01541 2.13333 A18 2.02778 0.00035 -0.00268 0.01036 0.00767 2.03546 A19 2.47684 -0.04920 -0.25963 -0.07809 -0.33773 2.13911 A20 1.86683 0.02439 0.12079 0.05336 0.17415 2.04098 A21 1.93950 0.02480 0.13885 0.02475 0.16360 2.10309 A22 2.10622 -0.00152 -0.03169 0.03842 0.00674 2.11296 A23 2.14944 0.00115 0.03478 -0.04987 -0.01509 2.13436 A24 2.02751 0.00037 -0.00309 0.01144 0.00834 2.03585 D1 3.11899 -0.00052 -0.01944 0.02553 0.00601 3.12500 D2 -1.12220 -0.00062 -0.02166 0.02846 0.00672 -1.11548 D3 1.01707 0.00020 0.01048 -0.02939 -0.01887 0.99820 D4 -1.12215 -0.00059 -0.02159 0.02921 0.00753 -1.11462 D5 0.91985 -0.00068 -0.02381 0.03213 0.00824 0.92809 D6 3.05911 0.00013 0.00833 -0.02571 -0.01735 3.04176 D7 1.01804 0.00029 0.01196 -0.03034 -0.01833 0.99970 D8 3.06004 0.00019 0.00974 -0.02741 -0.01763 3.04241 D9 -1.08388 0.00100 0.04188 -0.08525 -0.04322 -1.12710 D10 -1.91047 -0.00014 -0.00041 0.00413 0.00397 -1.90649 D11 1.22413 0.00006 0.00271 0.00770 0.01063 1.23476 D12 2.26847 -0.00007 0.00203 -0.00557 -0.00378 2.26469 D13 -0.88012 0.00013 0.00515 -0.00200 0.00288 -0.87724 D14 0.19859 0.00011 -0.00396 0.01063 0.00671 0.20531 D15 -2.94999 0.00031 -0.00084 0.01420 0.01337 -2.93663 D16 -1.91017 -0.00012 0.00005 0.00391 0.00420 -1.90597 D17 1.22449 0.00008 0.00328 0.00725 0.01075 1.23523 D18 2.26827 -0.00007 0.00173 -0.00509 -0.00360 2.26467 D19 -0.88026 0.00013 0.00497 -0.00175 0.00294 -0.87731 D20 0.19863 0.00012 -0.00391 0.01073 0.00686 0.20549 D21 -2.94990 0.00032 -0.00068 0.01407 0.01340 -2.93650 D22 3.12893 0.00018 0.00183 0.00558 0.00744 3.13636 D23 -0.01612 0.00019 0.00300 0.00210 0.00512 -0.01099 D24 -0.00555 -0.00002 -0.00135 0.00210 0.00073 -0.00482 D25 3.13259 0.00000 -0.00019 -0.00138 -0.00159 3.13101 D26 3.12883 0.00017 0.00169 0.00571 0.00743 3.13626 D27 -0.01618 0.00019 0.00291 0.00214 0.00507 -0.01111 D28 -0.00559 -0.00002 -0.00137 0.00200 0.00061 -0.00498 D29 3.13259 -0.00001 -0.00016 -0.00157 -0.00175 3.13083 Item Value Threshold Converged? Maximum Force 0.049198 0.000450 NO RMS Force 0.010191 0.000300 NO Maximum Displacement 0.945251 0.001800 NO RMS Displacement 0.334777 0.001200 NO Predicted change in Energy=-2.750052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589565 -0.553012 0.144682 2 6 0 0.619204 0.433443 0.159199 3 1 0 -1.504463 0.029598 0.151477 4 1 0 -0.561774 -1.122943 -0.778028 5 1 0 1.533647 -0.149904 0.169486 6 1 0 0.603316 1.015406 -0.756292 7 6 0 0.603837 1.370026 1.329935 8 6 0 0.350750 2.649739 1.205723 9 1 0 0.811910 0.945937 2.296490 10 1 0 0.340910 3.299504 2.060649 11 1 0 0.149020 3.103730 0.254113 12 6 0 -0.588968 -1.503623 1.303639 13 6 0 -0.334260 -2.781413 1.167347 14 1 0 -0.809491 -1.091089 2.272586 15 1 0 -0.335529 -3.440179 2.015347 16 1 0 -0.120345 -3.224939 0.213508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560265 0.000000 3 H 1.084675 2.161738 0.000000 4 H 1.084891 2.166897 1.755276 0.000000 5 H 2.161282 1.084715 3.043461 2.497074 0.000000 6 H 2.166715 1.084922 2.497717 2.435250 1.755144 7 C 2.554821 1.499350 2.762325 3.466563 2.126353 8 C 3.502515 2.465613 3.379110 4.359025 3.211079 9 H 2.973425 2.206309 3.287300 3.952207 2.499184 10 H 4.402112 3.450690 4.212199 5.332069 4.110661 11 H 3.732190 2.713027 3.492109 4.408549 3.537017 12 C 1.498948 2.553752 2.125176 2.116364 2.761223 13 C 2.465115 3.501536 3.209851 2.566471 3.377816 14 H 2.205872 2.971830 2.497604 3.060821 3.286207 15 H 3.449587 4.400198 4.108499 3.636443 4.210336 16 H 2.713687 3.732779 3.537180 2.365669 3.491914 6 7 8 9 10 6 H 0.000000 7 C 2.116152 0.000000 8 C 2.565995 1.310399 0.000000 9 H 3.060689 1.075813 2.074942 0.000000 10 H 3.636084 2.079893 1.073867 2.411791 0.000000 11 H 2.363979 2.090450 1.073482 3.044142 1.827217 12 C 3.465597 3.111485 4.259469 2.991414 4.950532 13 C 4.358356 4.259215 5.474314 4.059779 6.183153 14 H 3.950626 2.990514 4.059328 2.603649 4.543747 15 H 5.330633 4.948765 6.181712 4.542430 6.773695 16 H 4.409617 4.783780 5.976475 4.754379 6.796546 11 12 13 14 15 11 H 0.000000 12 C 4.782660 0.000000 13 C 5.975153 1.310037 0.000000 14 H 4.752839 1.075952 2.074751 0.000000 15 H 6.794076 2.078703 1.073815 2.410194 0.000000 16 H 6.334529 2.090675 1.073445 3.044346 1.827364 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 0.603339 0.712862 -0.494735 2 6 0 -0.602735 0.712115 0.495118 3 1 0 0.213106 0.704129 -1.506743 4 1 0 1.163407 1.632070 -0.359204 5 1 0 -0.211817 0.703758 1.506908 6 1 0 -1.163202 1.631185 0.360054 7 6 0 -1.526517 -0.452693 0.300441 8 6 0 -2.729952 -0.321882 -0.201333 9 1 0 -1.159186 -1.420630 0.592913 10 1 0 -3.371318 -1.172688 -0.335383 11 1 0 -3.127960 0.631341 -0.493430 12 6 0 1.526368 -0.452113 -0.300584 13 6 0 2.729546 -0.322408 0.201149 14 1 0 1.158349 -1.419752 -0.593688 15 1 0 3.369195 -1.174587 0.334261 16 1 0 3.129138 0.629886 0.493978 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3459836 1.6466341 1.5538455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0047817654 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 0.001134 0.000290 Ang= 0.18 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=4722835. 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) = -231.690701302 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0014 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 0.000156143 0.007401919 -0.003151284 2 6 -0.000167307 -0.007143005 -0.003410593 3 1 -0.000195100 0.001152530 -0.001011067 4 1 0.000026980 0.001185505 -0.000301021 5 1 0.000220735 -0.001032419 -0.000899470 6 1 -0.000002752 -0.001203563 -0.000331677 7 6 -0.000332268 -0.004115838 -0.000837952 8 6 -0.000744933 0.008855437 0.006996956 9 1 -0.000527014 0.000475868 -0.000210223 10 1 -0.000546314 0.001534545 -0.000979407 11 1 -0.000072056 0.000132245 -0.000455193 12 6 0.000244946 0.004426664 -0.000707610 13 6 0.000710328 -0.009377458 0.007094587 14 1 0.000561025 -0.000522449 -0.000294211 15 1 0.000588671 -0.001685342 -0.001024751 16 1 0.000078916 -0.000084640 -0.000477084 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377458 RMS 0.003058291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010559090 RMS 0.002981274 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.22D-02 DEPred=-2.75D-02 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 8.4853D-01 1.7520D+00 Trust test= 8.07D-01 RLast= 5.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00635 0.00636 0.01701 0.01702 Eigenvalues --- 0.03194 0.03195 0.03195 0.03195 0.04035 Eigenvalues --- 0.04096 0.05415 0.05416 0.09364 0.09391 Eigenvalues --- 0.12859 0.13075 0.15092 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.19746 0.22002 Eigenvalues --- 0.22012 0.22281 0.27251 0.31365 0.31878 Eigenvalues --- 0.35372 0.35395 0.35442 0.35469 0.36521 Eigenvalues --- 0.36625 0.36633 0.36784 0.36800 0.38473 Eigenvalues --- 0.62834 0.64068 RFO step: Lambda=-8.00801010D-04 EMin= 2.30140738D-03 Quartic linear search produced a step of -0.12406. Iteration 1 RMS(Cart)= 0.04581462 RMS(Int)= 0.00059279 Iteration 2 RMS(Cart)= 0.00123605 RMS(Int)= 0.00003344 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94847 -0.00326 -0.00132 -0.00952 -0.01084 2.93763 R2 2.04974 0.00078 -0.00033 0.00206 0.00173 2.05147 R3 2.05015 -0.00037 0.00030 -0.00104 -0.00074 2.04941 R4 2.83260 0.00814 0.00263 0.02077 0.02341 2.85601 R5 2.04981 0.00073 -0.00033 0.00195 0.00162 2.05144 R6 2.05021 -0.00037 0.00028 -0.00103 -0.00075 2.04946 R7 2.83336 0.00785 0.00244 0.02006 0.02251 2.85587 R8 2.47630 0.01001 0.00175 0.01283 0.01458 2.49087 R9 2.03299 -0.00048 0.00189 -0.00209 -0.00020 2.03279 R10 2.02931 0.00015 -0.00055 0.00067 0.00011 2.02943 R11 2.02859 0.00047 0.00083 0.00065 0.00148 2.03006 R12 2.47561 0.01056 0.00190 0.01350 0.01540 2.49101 R13 2.03326 -0.00058 0.00195 -0.00236 -0.00041 2.03285 R14 2.02922 0.00022 -0.00055 0.00083 0.00028 2.02949 R15 2.02852 0.00047 0.00085 0.00064 0.00149 2.03001 A1 1.89000 0.00004 0.00155 -0.00624 -0.00465 1.88535 A2 1.89674 0.00037 -0.00160 -0.00016 -0.00173 1.89501 A3 1.97518 -0.00318 -0.00227 -0.01099 -0.01324 1.96194 A4 1.88505 -0.00061 -0.00013 -0.00235 -0.00258 1.88247 A5 1.91360 0.00169 -0.00208 0.00987 0.00771 1.92131 A6 1.90120 0.00174 0.00459 0.00999 0.01454 1.91575 A7 1.88935 0.00018 0.00160 -0.00571 -0.00408 1.88527 A8 1.89646 0.00041 -0.00156 0.00031 -0.00121 1.89525 A9 1.97606 -0.00335 -0.00229 -0.01172 -0.01399 1.96206 A10 1.88475 -0.00063 -0.00008 -0.00214 -0.00231 1.88244 A11 1.91471 0.00161 -0.00215 0.00876 0.00652 1.92123 A12 1.90040 0.00184 0.00455 0.01066 0.01518 1.91558 A13 2.13885 0.00792 0.04029 -0.00688 0.03339 2.17225 A14 2.04126 -0.00356 -0.02078 0.00591 -0.01488 2.02638 A15 2.10307 -0.00437 -0.01951 0.00097 -0.01855 2.08451 A16 2.11438 0.00261 -0.00096 0.01401 0.01305 2.12743 A17 2.13333 -0.00138 0.00191 -0.00806 -0.00615 2.12718 A18 2.03546 -0.00123 -0.00095 -0.00594 -0.00689 2.02857 A19 2.13911 0.00797 0.04190 -0.00817 0.03372 2.17283 A20 2.04098 -0.00357 -0.02160 0.00663 -0.01499 2.02599 A21 2.10309 -0.00440 -0.02030 0.00154 -0.01877 2.08432 A22 2.11296 0.00285 -0.00084 0.01518 0.01434 2.12730 A23 2.13436 -0.00155 0.00187 -0.00890 -0.00703 2.12733 A24 2.03585 -0.00130 -0.00103 -0.00627 -0.00730 2.02855 D1 3.12500 0.00043 -0.00075 0.01065 0.00995 3.13495 D2 -1.11548 0.00000 -0.00083 0.00516 0.00434 -1.11114 D3 0.99820 0.00044 0.00234 0.01125 0.01360 1.01179 D4 -1.11462 -0.00007 -0.00093 0.00435 0.00344 -1.11118 D5 0.92809 -0.00050 -0.00102 -0.00115 -0.00217 0.92591 D6 3.04176 -0.00006 0.00215 0.00495 0.00708 3.04884 D7 0.99970 0.00032 0.00227 0.00973 0.01201 1.01171 D8 3.04241 -0.00010 0.00219 0.00423 0.00640 3.04881 D9 -1.12710 0.00034 0.00536 0.01033 0.01565 -1.11145 D10 -1.90649 -0.00011 -0.00049 -0.00158 -0.00208 -1.90858 D11 1.23476 -0.00036 -0.00132 -0.01064 -0.01198 1.22278 D12 2.26469 0.00077 0.00047 0.00676 0.00730 2.27199 D13 -0.87724 0.00052 -0.00036 -0.00231 -0.00260 -0.87984 D14 0.20531 -0.00050 -0.00083 -0.00196 -0.00284 0.20246 D15 -2.93663 -0.00075 -0.00166 -0.01103 -0.01274 -2.94937 D16 -1.90597 -0.00011 -0.00052 -0.00179 -0.00232 -1.90828 D17 1.23523 -0.00036 -0.00133 -0.01074 -0.01209 1.22314 D18 2.26467 0.00076 0.00045 0.00717 0.00768 2.27236 D19 -0.87731 0.00051 -0.00037 -0.00179 -0.00209 -0.87940 D20 0.20549 -0.00049 -0.00085 -0.00157 -0.00247 0.20302 D21 -2.93650 -0.00074 -0.00166 -0.01052 -0.01224 -2.94874 D22 3.13636 -0.00025 -0.00092 -0.00676 -0.00767 3.12869 D23 -0.01099 -0.00013 -0.00064 -0.00411 -0.00474 -0.01574 D24 -0.00482 0.00001 -0.00009 0.00250 0.00240 -0.00242 D25 3.13101 0.00012 0.00020 0.00515 0.00534 3.13634 D26 3.13626 -0.00024 -0.00092 -0.00674 -0.00765 3.12861 D27 -0.01111 -0.00013 -0.00063 -0.00406 -0.00469 -0.01579 D28 -0.00498 0.00002 -0.00008 0.00264 0.00255 -0.00243 D29 3.13083 0.00013 0.00022 0.00531 0.00552 3.13636 Item Value Threshold Converged? Maximum Force 0.010559 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.121223 0.001800 NO RMS Displacement 0.046392 0.001200 NO Predicted change in Energy=-1.027517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589306 -0.547875 0.106297 2 6 0 0.619546 0.429383 0.120289 3 1 0 -1.499516 0.043752 0.107517 4 1 0 -0.563372 -1.116304 -0.816934 5 1 0 1.529650 -0.162352 0.125922 6 1 0 0.605758 1.009522 -0.795925 7 6 0 0.596678 1.357371 1.312857 8 6 0 0.346163 2.649807 1.247504 9 1 0 0.792559 0.904552 2.268750 10 1 0 0.329036 3.269491 2.124439 11 1 0 0.150108 3.143194 0.313601 12 6 0 -0.581655 -1.490792 1.287388 13 6 0 -0.330520 -2.782506 1.209777 14 1 0 -0.789598 -1.049540 2.246171 15 1 0 -0.324678 -3.412544 2.079495 16 1 0 -0.122652 -3.264876 0.272713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554527 0.000000 3 H 1.085590 2.153904 0.000000 4 H 1.084499 2.160285 1.754054 0.000000 5 H 2.153831 1.085574 3.036225 2.485908 0.000000 6 H 2.160479 1.084527 2.486182 2.426199 1.754043 7 C 2.548001 1.511259 2.751812 3.464216 2.142151 8 C 3.521737 2.505122 3.390815 4.390074 3.250666 9 H 2.948780 2.207171 3.265810 3.929867 2.504656 10 H 4.414583 3.488155 4.221016 5.355676 4.148867 11 H 3.770107 2.760890 3.517140 4.464357 3.586781 12 C 1.511333 2.547956 2.142286 2.137463 2.751611 13 C 2.505636 3.522193 3.251040 2.634010 3.391191 14 H 2.207000 2.948267 2.504618 3.072174 3.265191 15 H 3.488534 4.414799 4.149087 3.703917 4.221223 16 H 2.761803 3.771159 3.587488 2.449067 3.518139 6 7 8 9 10 6 H 0.000000 7 C 2.137298 0.000000 8 C 2.633159 1.318113 0.000000 9 H 3.072157 1.075707 2.070780 0.000000 10 H 3.703048 2.094398 1.073926 2.414253 0.000000 11 H 2.447697 2.094541 1.074263 3.040867 1.824034 12 C 3.464349 3.082394 4.243466 2.930735 4.918365 13 C 4.390778 4.243690 5.474427 3.997140 6.156159 14 H 3.929517 2.930198 3.996557 2.514400 4.463205 15 H 5.356157 4.918203 6.155838 4.463335 6.714087 16 H 4.465764 4.792129 6.012777 4.712314 6.806678 11 12 13 14 15 11 H 0.000000 12 C 4.791406 0.000000 13 C 6.012325 1.318187 0.000000 14 H 4.711358 1.075736 2.070757 0.000000 15 H 6.805991 2.094421 1.073961 2.414067 0.000000 16 H 6.414003 2.094665 1.074234 3.040899 1.824029 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 0.596834 0.748446 -0.497652 2 6 0 -0.597091 0.748091 0.497887 3 1 0 0.193682 0.745161 -1.505603 4 1 0 1.156054 1.668292 -0.366140 5 1 0 -0.193863 0.744522 1.505788 6 1 0 -1.156762 1.667768 0.366881 7 6 0 -1.511544 -0.438840 0.300724 8 6 0 -2.729996 -0.367077 -0.196917 9 1 0 -1.112485 -1.396263 0.585748 10 1 0 -3.340868 -1.240257 -0.329997 11 1 0 -3.168973 0.568606 -0.489899 12 6 0 1.511600 -0.438378 -0.300730 13 6 0 2.730264 -0.367173 0.196668 14 1 0 1.112286 -1.395704 -0.585833 15 1 0 3.340764 -1.240715 0.329362 16 1 0 3.169765 0.568179 0.489810 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9193214 1.6539092 1.5502430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3223619129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000085 -0.001264 -0.000062 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691497016 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000519453 0.000543167 0.000369907 2 6 0.000549777 -0.000596336 0.000382905 3 1 -0.000215294 -0.000732711 0.000434969 4 1 -0.000112939 -0.000724466 0.000367883 5 1 0.000221361 0.000714558 0.000432980 6 1 0.000086934 0.000687107 0.000387529 7 6 -0.000184713 0.001859375 -0.000821303 8 6 0.000340878 -0.002053502 0.000413135 9 1 0.000111140 -0.000179571 -0.000172570 10 1 -0.000026511 -0.000380560 -0.000201645 11 1 0.000078649 0.000079696 -0.000399517 12 6 0.000185544 -0.001864697 -0.000802360 13 6 -0.000364351 0.002156248 0.000430821 14 1 -0.000107868 0.000165700 -0.000178079 15 1 0.000027069 0.000399310 -0.000218970 16 1 -0.000070223 -0.000073317 -0.000425685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156248 RMS 0.000692585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497435 RMS 0.000571373 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.96D-04 DEPred=-1.03D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 1.4270D+00 2.7403D-01 Trust test= 7.74D-01 RLast= 9.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00635 0.00636 0.01697 0.01698 Eigenvalues --- 0.03192 0.03194 0.03194 0.03196 0.04110 Eigenvalues --- 0.04204 0.05451 0.05459 0.09221 0.09608 Eigenvalues --- 0.12778 0.13276 0.15119 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.21144 0.21951 Eigenvalues --- 0.21990 0.22052 0.27448 0.31365 0.33124 Eigenvalues --- 0.35372 0.35418 0.35442 0.35485 0.36521 Eigenvalues --- 0.36614 0.36633 0.36800 0.36839 0.38553 Eigenvalues --- 0.62834 0.67685 RFO step: Lambda=-4.22931000D-05 EMin= 2.30731068D-03 Quartic linear search produced a step of -0.12000. Iteration 1 RMS(Cart)= 0.00449810 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93763 0.00100 0.00130 0.00166 0.00296 2.94059 R2 2.05147 -0.00022 -0.00021 -0.00032 -0.00053 2.05094 R3 2.04941 0.00006 0.00009 0.00008 0.00017 2.04957 R4 2.85601 -0.00142 -0.00281 -0.00066 -0.00347 2.85254 R5 2.05144 -0.00020 -0.00019 -0.00030 -0.00049 2.05094 R6 2.04946 0.00004 0.00009 0.00001 0.00010 2.04956 R7 2.85587 -0.00135 -0.00270 -0.00059 -0.00329 2.85257 R8 2.49087 -0.00237 -0.00175 -0.00121 -0.00296 2.48791 R9 2.03279 -0.00006 0.00002 -0.00004 -0.00001 2.03278 R10 2.02943 -0.00038 -0.00001 -0.00092 -0.00093 2.02849 R11 2.03006 0.00037 -0.00018 0.00112 0.00094 2.03100 R12 2.49101 -0.00250 -0.00185 -0.00126 -0.00311 2.48790 R13 2.03285 -0.00007 0.00005 -0.00009 -0.00004 2.03281 R14 2.02949 -0.00041 -0.00003 -0.00096 -0.00100 2.02850 R15 2.03001 0.00039 -0.00018 0.00117 0.00099 2.03100 A1 1.88535 0.00061 0.00056 0.00559 0.00614 1.89149 A2 1.89501 0.00041 0.00021 0.00311 0.00330 1.89831 A3 1.96194 0.00001 0.00159 -0.00225 -0.00066 1.96128 A4 1.88247 0.00004 0.00031 0.00125 0.00154 1.88401 A5 1.92131 -0.00052 -0.00092 -0.00368 -0.00460 1.91671 A6 1.91575 -0.00052 -0.00175 -0.00366 -0.00540 1.91034 A7 1.88527 0.00062 0.00049 0.00571 0.00620 1.89146 A8 1.89525 0.00039 0.00015 0.00290 0.00302 1.89827 A9 1.96206 0.00000 0.00168 -0.00238 -0.00070 1.96136 A10 1.88244 0.00004 0.00028 0.00128 0.00153 1.88397 A11 1.92123 -0.00051 -0.00078 -0.00366 -0.00443 1.91679 A12 1.91558 -0.00051 -0.00182 -0.00349 -0.00531 1.91027 A13 2.17225 -0.00028 -0.00401 0.00421 0.00021 2.17245 A14 2.02638 -0.00011 0.00179 -0.00329 -0.00150 2.02488 A15 2.08451 0.00039 0.00223 -0.00093 0.00130 2.08581 A16 2.12743 -0.00016 -0.00157 0.00075 -0.00081 2.12662 A17 2.12718 -0.00006 0.00074 -0.00094 -0.00020 2.12698 A18 2.02857 0.00021 0.00083 0.00018 0.00101 2.02958 A19 2.17283 -0.00040 -0.00405 0.00383 -0.00022 2.17262 A20 2.02599 -0.00004 0.00180 -0.00303 -0.00123 2.02476 A21 2.08432 0.00044 0.00225 -0.00081 0.00145 2.08577 A22 2.12730 -0.00015 -0.00172 0.00097 -0.00075 2.12655 A23 2.12733 -0.00007 0.00084 -0.00114 -0.00030 2.12703 A24 2.02855 0.00022 0.00088 0.00017 0.00105 2.02960 D1 3.13495 -0.00053 -0.00119 -0.00077 -0.00199 3.13297 D2 -1.11114 0.00005 -0.00052 0.00537 0.00485 -1.10629 D3 1.01179 -0.00032 -0.00163 0.00142 -0.00022 1.01157 D4 -1.11118 0.00007 -0.00041 0.00538 0.00497 -1.10621 D5 0.92591 0.00065 0.00026 0.01153 0.01180 0.93772 D6 3.04884 0.00028 -0.00085 0.00758 0.00674 3.05558 D7 1.01171 -0.00031 -0.00144 0.00145 0.00000 1.01172 D8 3.04881 0.00028 -0.00077 0.00760 0.00684 3.05565 D9 -1.11145 -0.00009 -0.00188 0.00365 0.00177 -1.10968 D10 -1.90858 0.00008 0.00025 0.00033 0.00057 -1.90800 D11 1.22278 0.00008 0.00144 -0.00060 0.00084 1.22361 D12 2.27199 -0.00034 -0.00088 -0.00272 -0.00360 2.26839 D13 -0.87984 -0.00034 0.00031 -0.00365 -0.00333 -0.88318 D14 0.20246 0.00024 0.00034 0.00023 0.00057 0.20303 D15 -2.94937 0.00025 0.00153 -0.00070 0.00083 -2.94854 D16 -1.90828 0.00009 0.00028 0.00037 0.00065 -1.90764 D17 1.22314 0.00009 0.00145 -0.00063 0.00081 1.22395 D18 2.27236 -0.00034 -0.00092 -0.00276 -0.00368 2.26868 D19 -0.87940 -0.00034 0.00025 -0.00377 -0.00351 -0.88292 D20 0.20302 0.00023 0.00030 0.00003 0.00033 0.20335 D21 -2.94874 0.00023 0.00147 -0.00098 0.00050 -2.94825 D22 3.12869 -0.00006 0.00092 -0.00262 -0.00170 3.12699 D23 -0.01574 -0.00012 0.00057 -0.00368 -0.00312 -0.01885 D24 -0.00242 -0.00006 -0.00029 -0.00157 -0.00186 -0.00427 D25 3.13634 -0.00012 -0.00064 -0.00263 -0.00327 3.13307 D26 3.12861 -0.00006 0.00092 -0.00252 -0.00161 3.12700 D27 -0.01579 -0.00011 0.00056 -0.00361 -0.00305 -0.01885 D28 -0.00243 -0.00006 -0.00031 -0.00156 -0.00186 -0.00429 D29 3.13636 -0.00012 -0.00066 -0.00265 -0.00331 3.13305 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.012417 0.001800 NO RMS Displacement 0.004494 0.001200 NO Predicted change in Energy=-3.579098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589917 -0.548358 0.105501 2 6 0 0.620317 0.429683 0.119443 3 1 0 -1.503412 0.037660 0.107687 4 1 0 -0.563645 -1.122874 -0.814047 5 1 0 1.533743 -0.156416 0.126143 6 1 0 0.605917 1.015560 -0.793168 7 6 0 0.597342 1.355473 1.311511 8 6 0 0.346198 2.646271 1.247821 9 1 0 0.794305 0.900498 2.266148 10 1 0 0.327750 3.263682 2.125727 11 1 0 0.152059 3.141151 0.313735 12 6 0 -0.582304 -1.488759 1.286252 13 6 0 -0.330606 -2.778768 1.210081 14 1 0 -0.791397 -1.045399 2.243787 15 1 0 -0.323526 -3.406764 2.080615 16 1 0 -0.124622 -3.262357 0.272627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556092 0.000000 3 H 1.085309 2.159640 0.000000 4 H 1.084587 2.164163 1.754878 0.000000 5 H 2.159623 1.085313 3.043405 2.493398 0.000000 6 H 2.164131 1.084582 2.493411 2.437460 1.754857 7 C 2.547275 1.509516 2.756626 3.465269 2.137230 8 C 3.519497 2.502327 3.394969 4.391534 3.243992 9 H 2.946803 2.204604 3.268478 3.927552 2.498692 10 H 4.410790 3.484583 4.222897 5.355253 4.141235 11 H 3.769133 2.758455 3.523450 4.468337 3.580250 12 C 1.509498 2.547186 2.137150 2.132012 2.756564 13 C 2.502412 3.519645 3.243919 2.625526 3.395210 14 H 2.204520 2.946461 2.498580 3.067283 3.268177 15 H 3.484613 4.410823 4.141091 3.694981 4.223053 16 H 2.758663 3.769556 3.580276 2.439465 3.523989 6 7 8 9 10 6 H 0.000000 7 C 2.131968 0.000000 8 C 2.625320 1.316545 0.000000 9 H 3.067270 1.075699 2.070149 0.000000 10 H 3.694777 2.092102 1.073432 2.412888 0.000000 11 H 2.439130 2.093438 1.074762 3.040547 1.824609 12 C 3.465180 3.079263 4.238168 2.926397 4.911071 13 C 4.391698 4.238316 5.467224 3.989700 6.146791 14 H 3.927229 2.926075 3.989298 2.510272 4.453606 15 H 5.355320 4.911051 6.146651 4.453816 6.702317 16 H 4.468801 4.787991 6.007043 4.706157 6.799103 11 12 13 14 15 11 H 0.000000 12 C 4.787604 0.000000 13 C 6.006817 1.316540 0.000000 14 H 4.705572 1.075714 2.070132 0.000000 15 H 6.798768 2.092062 1.073434 2.412794 0.000000 16 H 6.409615 2.093456 1.074760 3.040553 1.824620 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 0.597768 0.748754 -0.497934 2 6 0 -0.597811 0.748662 0.498064 3 1 0 0.201379 0.744269 -1.508256 4 1 0 1.162799 1.664897 -0.364704 5 1 0 -0.201393 0.744261 1.508379 6 1 0 -1.162922 1.664752 0.364841 7 6 0 -1.509979 -0.437804 0.300871 8 6 0 -2.726404 -0.367792 -0.197828 9 1 0 -1.109200 -1.393932 0.587794 10 1 0 -3.334725 -1.241980 -0.331975 11 1 0 -3.167021 0.568049 -0.489667 12 6 0 1.509938 -0.437692 -0.300758 13 6 0 2.726501 -0.367841 0.197611 14 1 0 1.108952 -1.393810 -0.587479 15 1 0 3.334655 -1.242162 0.331665 16 1 0 3.167400 0.567930 0.489244 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9159194 1.6573163 1.5534927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4654777579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000211 0.000013 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528893 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000240599 0.000064884 -0.000100610 2 6 -0.000234432 -0.000068972 -0.000116911 3 1 0.000179268 0.000131505 -0.000056831 4 1 0.000017731 0.000005322 -0.000035646 5 1 -0.000179571 -0.000125025 -0.000053312 6 1 -0.000015727 -0.000003758 -0.000040573 7 6 -0.000130745 0.000243819 0.000233267 8 6 0.000082632 -0.000174533 -0.000009161 9 1 -0.000013869 -0.000000500 0.000003779 10 1 0.000020780 0.000021673 -0.000013663 11 1 -0.000040320 -0.000024856 -0.000016786 12 6 0.000117149 -0.000238456 0.000254393 13 6 -0.000081693 0.000173694 -0.000010688 14 1 0.000016347 -0.000006183 -0.000001535 15 1 -0.000019597 -0.000024900 -0.000018221 16 1 0.000041449 0.000026286 -0.000017501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254393 RMS 0.000111922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480803 RMS 0.000097967 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.19D-05 DEPred=-3.58D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.4270D+00 7.7003D-02 Trust test= 8.91D-01 RLast= 2.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00635 0.00637 0.01699 0.01701 Eigenvalues --- 0.03194 0.03195 0.03195 0.03232 0.04114 Eigenvalues --- 0.04206 0.05401 0.05436 0.09234 0.10223 Eigenvalues --- 0.12774 0.13653 0.15005 0.15964 0.16000 Eigenvalues --- 0.16000 0.16001 0.16101 0.21657 0.21992 Eigenvalues --- 0.22010 0.22043 0.28120 0.31365 0.34066 Eigenvalues --- 0.35349 0.35373 0.35443 0.35461 0.36520 Eigenvalues --- 0.36621 0.36633 0.36800 0.36910 0.38514 Eigenvalues --- 0.62831 0.63816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.34608268D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89656 0.10344 Iteration 1 RMS(Cart)= 0.00162025 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94059 -0.00048 -0.00031 -0.00116 -0.00147 2.93912 R2 2.05094 -0.00008 0.00006 -0.00027 -0.00021 2.05072 R3 2.04957 0.00003 -0.00002 0.00009 0.00007 2.04964 R4 2.85254 0.00021 0.00036 0.00014 0.00050 2.85304 R5 2.05094 -0.00008 0.00005 -0.00027 -0.00022 2.05072 R6 2.04956 0.00003 -0.00001 0.00009 0.00008 2.04964 R7 2.85257 0.00020 0.00034 0.00014 0.00048 2.85305 R8 2.48791 -0.00018 0.00031 -0.00065 -0.00035 2.48756 R9 2.03278 0.00000 0.00000 -0.00002 -0.00002 2.03276 R10 2.02849 0.00000 0.00010 -0.00013 -0.00003 2.02846 R11 2.03100 0.00001 -0.00010 0.00016 0.00006 2.03107 R12 2.48790 -0.00018 0.00032 -0.00067 -0.00034 2.48755 R13 2.03281 -0.00001 0.00000 -0.00004 -0.00004 2.03277 R14 2.02850 0.00000 0.00010 -0.00014 -0.00004 2.02846 R15 2.03100 0.00001 -0.00010 0.00017 0.00007 2.03107 A1 1.89149 -0.00020 -0.00064 -0.00079 -0.00142 1.89007 A2 1.89831 0.00001 -0.00034 0.00045 0.00011 1.89842 A3 1.96128 0.00004 0.00007 0.00001 0.00008 1.96135 A4 1.88401 0.00003 -0.00016 0.00040 0.00024 1.88425 A5 1.91671 0.00014 0.00048 0.00048 0.00096 1.91767 A6 1.91034 -0.00001 0.00056 -0.00053 0.00003 1.91037 A7 1.89146 -0.00019 -0.00064 -0.00076 -0.00140 1.89006 A8 1.89827 0.00001 -0.00031 0.00047 0.00015 1.89843 A9 1.96136 0.00002 0.00007 -0.00008 0.00000 1.96136 A10 1.88397 0.00003 -0.00016 0.00042 0.00027 1.88424 A11 1.91679 0.00013 0.00046 0.00042 0.00088 1.91768 A12 1.91027 -0.00001 0.00055 -0.00046 0.00009 1.91036 A13 2.17245 -0.00014 -0.00002 -0.00080 -0.00082 2.17163 A14 2.02488 0.00007 0.00016 0.00023 0.00039 2.02527 A15 2.08581 0.00007 -0.00013 0.00057 0.00044 2.08625 A16 2.12662 0.00004 0.00008 0.00020 0.00029 2.12690 A17 2.12698 -0.00005 0.00002 -0.00035 -0.00033 2.12666 A18 2.02958 0.00000 -0.00010 0.00015 0.00004 2.02962 A19 2.17262 -0.00016 0.00002 -0.00098 -0.00096 2.17166 A20 2.02476 0.00009 0.00013 0.00035 0.00048 2.02524 A21 2.08577 0.00008 -0.00015 0.00063 0.00048 2.08625 A22 2.12655 0.00005 0.00008 0.00026 0.00034 2.12689 A23 2.12703 -0.00005 0.00003 -0.00040 -0.00037 2.12666 A24 2.02960 0.00000 -0.00011 0.00014 0.00003 2.02963 D1 3.13297 0.00008 0.00021 -0.00051 -0.00030 3.13266 D2 -1.10629 0.00001 -0.00050 -0.00017 -0.00067 -1.10696 D3 1.01157 0.00003 0.00002 -0.00047 -0.00045 1.01112 D4 -1.10621 0.00001 -0.00051 -0.00022 -0.00074 -1.10695 D5 0.93772 -0.00006 -0.00122 0.00012 -0.00110 0.93661 D6 3.05558 -0.00004 -0.00070 -0.00018 -0.00088 3.05470 D7 1.01172 0.00002 0.00000 -0.00058 -0.00058 1.01114 D8 3.05565 -0.00005 -0.00071 -0.00024 -0.00095 3.05470 D9 -1.10968 -0.00003 -0.00018 -0.00054 -0.00072 -1.11040 D10 -1.90800 -0.00006 -0.00006 -0.00116 -0.00122 -1.90922 D11 1.22361 -0.00005 -0.00009 -0.00041 -0.00050 1.22312 D12 2.26839 0.00007 0.00037 -0.00050 -0.00012 2.26827 D13 -0.88318 0.00009 0.00034 0.00025 0.00060 -0.88258 D14 0.20303 -0.00004 -0.00006 -0.00095 -0.00101 0.20202 D15 -2.94854 -0.00002 -0.00009 -0.00020 -0.00029 -2.94883 D16 -1.90764 -0.00006 -0.00007 -0.00126 -0.00133 -1.90896 D17 1.22395 -0.00005 -0.00008 -0.00050 -0.00058 1.22337 D18 2.26868 0.00007 0.00038 -0.00054 -0.00016 2.26852 D19 -0.88292 0.00009 0.00036 0.00022 0.00058 -0.88233 D20 0.20335 -0.00004 -0.00003 -0.00104 -0.00107 0.20228 D21 -2.94825 -0.00002 -0.00005 -0.00027 -0.00032 -2.94857 D22 3.12699 0.00003 0.00018 0.00073 0.00091 3.12790 D23 -0.01885 0.00004 0.00032 0.00094 0.00126 -0.01759 D24 -0.00427 0.00001 0.00019 -0.00005 0.00014 -0.00413 D25 3.13307 0.00003 0.00034 0.00015 0.00049 3.13356 D26 3.12700 0.00003 0.00017 0.00074 0.00090 3.12791 D27 -0.01885 0.00005 0.00032 0.00095 0.00127 -0.01758 D28 -0.00429 0.00001 0.00019 -0.00003 0.00016 -0.00413 D29 3.13305 0.00003 0.00034 0.00018 0.00053 3.13357 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003843 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-1.523651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589516 -0.548271 0.106450 2 6 0 0.619885 0.429566 0.120314 3 1 0 -1.502221 0.038768 0.108738 4 1 0 -0.563529 -1.122526 -0.813314 5 1 0 1.532527 -0.157534 0.127226 6 1 0 0.605801 1.015090 -0.792579 7 6 0 0.596446 1.355890 1.312280 8 6 0 0.346333 2.646617 1.246880 9 1 0 0.792722 0.901545 2.267349 10 1 0 0.328044 3.265399 2.123803 11 1 0 0.152552 3.140100 0.311944 12 6 0 -0.581476 -1.489165 1.287142 13 6 0 -0.330700 -2.779058 1.209141 14 1 0 -0.789939 -1.046501 2.245114 15 1 0 -0.323746 -3.408536 2.078582 16 1 0 -0.124982 -3.261100 0.270792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555316 0.000000 3 H 1.085196 2.157820 0.000000 4 H 1.084625 2.163589 1.754972 0.000000 5 H 2.157816 1.085196 3.041146 2.491841 0.000000 6 H 2.163593 1.084624 2.491853 2.436630 1.754967 7 C 2.546833 1.509771 2.754582 3.465002 2.138002 8 C 3.519049 2.501859 3.393140 4.390751 3.244063 9 H 2.946528 2.205084 3.266611 3.927692 2.499817 10 H 4.410863 3.484407 4.221553 5.354947 4.141687 11 H 3.767887 2.757194 3.521055 4.466426 3.579503 12 C 1.509761 2.546818 2.137987 2.132290 2.754570 13 C 2.501864 3.519151 3.243993 2.624620 3.393308 14 H 2.205059 2.946380 2.499852 3.067739 3.266430 15 H 3.484401 4.410927 4.141617 3.694103 4.221677 16 H 2.757216 3.768088 3.579410 2.437439 3.521373 6 7 8 9 10 6 H 0.000000 7 C 2.132290 0.000000 8 C 2.624614 1.316362 0.000000 9 H 3.067734 1.075691 2.070240 0.000000 10 H 3.694093 2.092089 1.073415 2.413367 0.000000 11 H 2.437431 2.093112 1.074794 3.040486 1.824646 12 C 3.464991 3.079361 4.238766 2.926554 4.912546 13 C 4.390840 4.238871 5.467883 3.991079 6.148659 14 H 3.927573 2.926384 3.990828 2.510019 4.456129 15 H 5.355006 4.912609 6.148627 4.456336 6.705840 16 H 4.466610 4.787667 6.006331 4.707020 6.799565 11 12 13 14 15 11 H 0.000000 12 C 4.787473 0.000000 13 C 6.006240 1.316357 0.000000 14 H 4.706704 1.075694 2.070240 0.000000 15 H 6.799449 2.092077 1.073415 2.413354 0.000000 16 H 6.407346 2.093110 1.074795 3.040488 1.824650 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 0.597523 0.747963 -0.497671 2 6 0 -0.597547 0.747982 0.497725 3 1 0 0.199828 0.743336 -1.507358 4 1 0 1.162368 1.664332 -0.364900 5 1 0 -0.199847 0.743409 1.507411 6 1 0 -1.162397 1.664342 0.364919 7 6 0 -1.510167 -0.438400 0.300165 8 6 0 -2.726784 -0.366705 -0.197341 9 1 0 -1.109825 -1.394943 0.586280 10 1 0 -3.336488 -1.239911 -0.331474 11 1 0 -3.166146 0.569963 -0.488542 12 6 0 1.510130 -0.438409 -0.300058 13 6 0 2.726846 -0.366699 0.197192 14 1 0 1.109667 -1.394981 -0.585918 15 1 0 3.336513 -1.239926 0.331358 16 1 0 3.166323 0.569991 0.488147 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9299036 1.6571430 1.5533639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4834605026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000034 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530291 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000038675 0.000065898 -0.000030014 2 6 -0.000036931 -0.000064517 -0.000028849 3 1 -0.000030791 -0.000021326 -0.000005674 4 1 -0.000012272 -0.000000087 0.000008281 5 1 0.000031237 0.000022421 -0.000004232 6 1 0.000010901 -0.000000501 0.000008271 7 6 0.000052250 -0.000026426 0.000027580 8 6 -0.000012962 0.000059996 -0.000011173 9 1 -0.000009637 -0.000002791 -0.000008208 10 1 -0.000006952 0.000018527 0.000002539 11 1 0.000001658 0.000000356 0.000013779 12 6 -0.000054349 0.000032892 0.000033234 13 6 0.000015223 -0.000064204 -0.000012570 14 1 0.000009199 0.000000502 -0.000009140 15 1 0.000006915 -0.000020004 0.000001936 16 1 -0.000002163 -0.000000738 0.000014240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065898 RMS 0.000027293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086830 RMS 0.000020993 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.40D-06 DEPred=-1.52D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-03 DXNew= 1.4270D+00 1.6166D-02 Trust test= 9.17D-01 RLast= 5.39D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00634 0.00636 0.01699 0.01723 Eigenvalues --- 0.03193 0.03194 0.03195 0.03230 0.04115 Eigenvalues --- 0.04226 0.05424 0.05438 0.09231 0.10274 Eigenvalues --- 0.12772 0.14090 0.14636 0.15920 0.15999 Eigenvalues --- 0.16000 0.16001 0.16263 0.21072 0.21690 Eigenvalues --- 0.21987 0.21994 0.29235 0.31365 0.32813 Eigenvalues --- 0.35373 0.35419 0.35442 0.35568 0.36519 Eigenvalues --- 0.36564 0.36633 0.36800 0.36832 0.38667 Eigenvalues --- 0.62833 0.67211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.30875309D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88821 0.09787 0.01392 Iteration 1 RMS(Cart)= 0.00068244 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93912 0.00003 0.00012 -0.00009 0.00003 2.93915 R2 2.05072 0.00001 0.00003 0.00000 0.00003 2.05075 R3 2.04964 -0.00001 -0.00001 -0.00001 -0.00002 2.04963 R4 2.85304 0.00005 -0.00001 0.00019 0.00019 2.85322 R5 2.05072 0.00001 0.00003 0.00000 0.00003 2.05075 R6 2.04964 -0.00001 -0.00001 -0.00001 -0.00002 2.04963 R7 2.85305 0.00005 -0.00001 0.00018 0.00017 2.85323 R8 2.48756 0.00008 0.00008 0.00003 0.00011 2.48767 R9 2.03276 -0.00001 0.00000 -0.00002 -0.00002 2.03274 R10 2.02846 0.00001 0.00002 0.00001 0.00003 2.02849 R11 2.03107 -0.00001 -0.00002 0.00000 -0.00002 2.03104 R12 2.48755 0.00009 0.00008 0.00004 0.00012 2.48767 R13 2.03277 -0.00001 0.00000 -0.00003 -0.00003 2.03274 R14 2.02846 0.00001 0.00002 0.00001 0.00003 2.02849 R15 2.03107 -0.00001 -0.00002 0.00000 -0.00002 2.03104 A1 1.89007 0.00002 0.00007 0.00012 0.00020 1.89027 A2 1.89842 -0.00001 -0.00006 0.00006 0.00000 1.89842 A3 1.96135 0.00003 0.00000 0.00017 0.00017 1.96152 A4 1.88425 -0.00001 -0.00005 -0.00010 -0.00015 1.88410 A5 1.91767 -0.00002 -0.00004 -0.00002 -0.00006 1.91761 A6 1.91037 -0.00002 0.00007 -0.00023 -0.00016 1.91021 A7 1.89006 0.00002 0.00007 0.00014 0.00021 1.89027 A8 1.89843 -0.00001 -0.00006 0.00005 -0.00001 1.89842 A9 1.96136 0.00003 0.00001 0.00014 0.00016 1.96152 A10 1.88424 -0.00001 -0.00005 -0.00009 -0.00015 1.88410 A11 1.91768 -0.00002 -0.00004 -0.00003 -0.00007 1.91761 A12 1.91036 -0.00002 0.00006 -0.00021 -0.00015 1.91021 A13 2.17163 0.00001 0.00009 -0.00012 -0.00003 2.17160 A14 2.02527 -0.00001 -0.00002 0.00000 -0.00002 2.02525 A15 2.08625 0.00000 -0.00007 0.00011 0.00004 2.08629 A16 2.12690 0.00002 -0.00002 0.00013 0.00011 2.12701 A17 2.12666 0.00000 0.00004 -0.00006 -0.00002 2.12663 A18 2.02962 -0.00001 -0.00002 -0.00006 -0.00008 2.02953 A19 2.17166 0.00000 0.00011 -0.00016 -0.00005 2.17161 A20 2.02524 -0.00001 -0.00004 0.00004 0.00000 2.02524 A21 2.08625 0.00000 -0.00007 0.00012 0.00004 2.08629 A22 2.12689 0.00002 -0.00003 0.00015 0.00012 2.12701 A23 2.12666 0.00000 0.00005 -0.00008 -0.00003 2.12663 A24 2.02963 -0.00002 -0.00002 -0.00007 -0.00009 2.02954 D1 3.13266 0.00000 0.00006 -0.00049 -0.00043 3.13224 D2 -1.10696 0.00000 0.00001 -0.00050 -0.00049 -1.10745 D3 1.01112 0.00000 0.00005 -0.00063 -0.00058 1.01054 D4 -1.10695 0.00000 0.00001 -0.00051 -0.00050 -1.10745 D5 0.93661 0.00000 -0.00004 -0.00052 -0.00056 0.93605 D6 3.05470 0.00000 0.00000 -0.00066 -0.00065 3.05404 D7 1.01114 0.00000 0.00006 -0.00066 -0.00059 1.01054 D8 3.05470 0.00000 0.00001 -0.00067 -0.00066 3.05404 D9 -1.11040 -0.00001 0.00006 -0.00080 -0.00075 -1.11115 D10 -1.90922 0.00001 0.00013 -0.00004 0.00009 -1.90913 D11 1.22312 0.00000 0.00004 -0.00023 -0.00018 1.22293 D12 2.26827 -0.00002 0.00006 -0.00030 -0.00023 2.26804 D13 -0.88258 -0.00002 -0.00002 -0.00048 -0.00050 -0.88308 D14 0.20202 0.00001 0.00010 -0.00002 0.00008 0.20211 D15 -2.94883 0.00001 0.00002 -0.00021 -0.00019 -2.94901 D16 -1.90896 0.00001 0.00014 -0.00011 0.00003 -1.90893 D17 1.22337 0.00000 0.00005 -0.00031 -0.00025 1.22312 D18 2.26852 -0.00002 0.00007 -0.00035 -0.00028 2.26823 D19 -0.88233 -0.00002 -0.00002 -0.00055 -0.00057 -0.88290 D20 0.20228 0.00001 0.00012 -0.00009 0.00003 0.20230 D21 -2.94857 0.00001 0.00003 -0.00029 -0.00026 -2.94883 D22 3.12790 -0.00001 -0.00008 -0.00014 -0.00022 3.12768 D23 -0.01759 0.00000 -0.00010 -0.00003 -0.00013 -0.01772 D24 -0.00413 0.00000 0.00001 0.00006 0.00007 -0.00406 D25 3.13356 0.00000 -0.00001 0.00018 0.00017 3.13373 D26 3.12791 -0.00001 -0.00008 -0.00013 -0.00021 3.12770 D27 -0.01758 0.00000 -0.00010 -0.00003 -0.00013 -0.01770 D28 -0.00413 0.00000 0.00001 0.00007 0.00008 -0.00405 D29 3.13357 0.00000 -0.00001 0.00017 0.00016 3.13373 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001822 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-6.177772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589565 -0.548238 0.106869 2 6 0 0.619913 0.429528 0.120721 3 1 0 -1.502361 0.038688 0.109369 4 1 0 -0.563781 -1.122293 -0.813016 5 1 0 1.532648 -0.157453 0.127860 6 1 0 0.606022 1.014841 -0.792300 7 6 0 0.596463 1.356362 1.312406 8 6 0 0.346505 2.647150 1.246455 9 1 0 0.792311 0.902292 2.267682 10 1 0 0.327973 3.266353 2.123094 11 1 0 0.153006 3.140271 0.311284 12 6 0 -0.581513 -1.489637 1.287284 13 6 0 -0.330830 -2.779577 1.208714 14 1 0 -0.789606 -1.047278 2.245461 15 1 0 -0.323638 -3.409500 2.077850 16 1 0 -0.125346 -3.261227 0.270127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555332 0.000000 3 H 1.085212 2.157993 0.000000 4 H 1.084616 2.163596 1.754880 0.000000 5 H 2.157995 1.085211 3.041396 2.492223 0.000000 6 H 2.163597 1.084616 2.492220 2.436433 1.754880 7 C 2.547054 1.509862 2.754746 3.465157 2.138043 8 C 3.519288 2.501974 3.393426 4.390756 3.244070 9 H 2.946647 2.205145 3.266442 3.927929 2.500000 10 H 4.411139 3.484581 4.221733 5.355015 4.141818 11 H 3.768063 2.757253 3.521481 4.466239 3.579392 12 C 1.509860 2.547055 2.138042 2.132256 2.754751 13 C 2.501975 3.519375 3.244020 2.624547 3.393572 14 H 2.205138 2.946561 2.500046 3.067720 3.266326 15 H 3.484581 4.411211 4.141776 3.694061 4.221856 16 H 2.757256 3.768210 3.579309 2.437306 3.521731 6 7 8 9 10 6 H 0.000000 7 C 2.132257 0.000000 8 C 2.624559 1.316420 0.000000 9 H 3.067712 1.075680 2.070308 0.000000 10 H 3.694069 2.092216 1.073430 2.413565 0.000000 11 H 2.437330 2.093139 1.074782 3.040518 1.824600 12 C 3.465158 3.080255 4.239798 2.927438 4.913775 13 C 4.390826 4.239884 5.468965 3.992370 6.150072 14 H 3.927863 2.927331 3.992187 2.510733 4.457731 15 H 5.355074 4.913851 6.150066 4.457906 6.707731 16 H 4.466363 4.788474 6.007060 4.708207 6.800609 11 12 13 14 15 11 H 0.000000 12 C 4.788334 0.000000 13 C 6.007003 1.316420 0.000000 14 H 4.707986 1.075680 2.070309 0.000000 15 H 6.800548 2.092216 1.073430 2.413568 0.000000 16 H 6.407679 2.093138 1.074782 3.040519 1.824601 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 0.597500 0.747570 -0.497722 2 6 0 -0.597523 0.747600 0.497757 3 1 0 0.199939 0.742726 -1.507477 4 1 0 1.162185 1.664062 -0.365187 5 1 0 -0.199965 0.742805 1.507513 6 1 0 -1.162203 1.664088 0.365174 7 6 0 -1.510635 -0.438500 0.300081 8 6 0 -2.727334 -0.366257 -0.197297 9 1 0 -1.110479 -1.395249 0.585729 10 1 0 -3.337398 -1.239181 -0.331753 11 1 0 -3.166395 0.570643 -0.488157 12 6 0 1.510604 -0.438524 -0.299990 13 6 0 2.727385 -0.366242 0.197183 14 1 0 1.110371 -1.395303 -0.585427 15 1 0 3.337445 -1.239163 0.331674 16 1 0 3.166519 0.570689 0.487831 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9346551 1.6564838 1.5528933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4691261517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530346 A.U. after 8 cycles NFock= 8 Conv=0.17D-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 0.000019548 0.000017097 -0.000002397 2 6 -0.000018641 -0.000016728 -0.000001409 3 1 -0.000006215 -0.000004258 0.000001177 4 1 0.000000085 -0.000000347 -0.000002282 5 1 0.000006415 0.000004191 0.000000809 6 1 -0.000000613 0.000000093 -0.000002418 7 6 -0.000007097 0.000003237 0.000002043 8 6 -0.000000350 -0.000007729 -0.000003409 9 1 -0.000000380 -0.000001478 0.000001433 10 1 0.000003066 -0.000000164 0.000000772 11 1 0.000001953 0.000001225 0.000002087 12 6 0.000006345 -0.000003125 0.000002799 13 6 0.000000598 0.000008204 -0.000003654 14 1 0.000000020 0.000000949 0.000001498 15 1 -0.000002827 0.000000238 0.000000802 16 1 -0.000001906 -0.000001403 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019548 RMS 0.000006055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023076 RMS 0.000004388 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.52D-08 DEPred=-6.18D-08 R= 8.94D-01 Trust test= 8.94D-01 RLast= 2.14D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00588 0.00636 0.01699 0.01786 Eigenvalues --- 0.03194 0.03194 0.03226 0.03232 0.04114 Eigenvalues --- 0.04366 0.05436 0.05471 0.09234 0.09592 Eigenvalues --- 0.12774 0.13800 0.14879 0.15906 0.15997 Eigenvalues --- 0.16000 0.16001 0.16081 0.21338 0.21984 Eigenvalues --- 0.21993 0.22453 0.30749 0.31365 0.32383 Eigenvalues --- 0.35344 0.35373 0.35443 0.35573 0.36419 Eigenvalues --- 0.36520 0.36633 0.36789 0.36800 0.38821 Eigenvalues --- 0.62832 0.67734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.89287 0.09409 0.01277 0.00027 Iteration 1 RMS(Cart)= 0.00025760 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93915 -0.00002 0.00001 -0.00009 -0.00008 2.93907 R2 2.05075 0.00000 0.00000 0.00001 0.00001 2.05076 R3 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R4 2.85322 0.00000 -0.00003 0.00004 0.00002 2.85324 R5 2.05075 0.00000 0.00000 0.00001 0.00001 2.05076 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85323 0.00000 -0.00002 0.00004 0.00002 2.85324 R8 2.48767 -0.00001 -0.00001 0.00000 0.00000 2.48767 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R11 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03103 R12 2.48767 -0.00001 -0.00001 0.00001 0.00000 2.48767 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03103 A1 1.89027 0.00001 0.00000 0.00005 0.00005 1.89031 A2 1.89842 0.00000 0.00000 0.00003 0.00003 1.89845 A3 1.96152 -0.00001 -0.00002 0.00001 -0.00001 1.96151 A4 1.88410 0.00000 0.00001 -0.00004 -0.00002 1.88407 A5 1.91761 0.00000 0.00000 -0.00005 -0.00006 1.91755 A6 1.91021 0.00001 0.00002 -0.00001 0.00001 1.91022 A7 1.89027 0.00001 -0.00001 0.00005 0.00005 1.89032 A8 1.89842 0.00000 0.00000 0.00003 0.00003 1.89845 A9 1.96152 -0.00001 -0.00002 0.00001 -0.00001 1.96150 A10 1.88410 0.00000 0.00001 -0.00003 -0.00002 1.88407 A11 1.91761 0.00000 0.00000 -0.00005 -0.00005 1.91755 A12 1.91021 0.00001 0.00002 0.00000 0.00001 1.91022 A13 2.17160 0.00000 0.00001 0.00000 0.00002 2.17162 A14 2.02525 0.00000 0.00000 -0.00001 -0.00002 2.02524 A15 2.08629 0.00000 -0.00001 0.00001 0.00000 2.08629 A16 2.12701 0.00000 -0.00002 0.00001 0.00000 2.12701 A17 2.12663 0.00000 0.00001 0.00001 0.00001 2.12664 A18 2.02953 0.00000 0.00001 -0.00002 -0.00001 2.02952 A19 2.17161 0.00000 0.00002 -0.00001 0.00001 2.17162 A20 2.02524 0.00000 -0.00001 0.00000 -0.00001 2.02523 A21 2.08629 0.00000 -0.00001 0.00001 0.00000 2.08629 A22 2.12701 0.00000 -0.00002 0.00001 0.00000 2.12701 A23 2.12663 0.00000 0.00001 0.00001 0.00001 2.12664 A24 2.02954 0.00000 0.00001 -0.00002 -0.00001 2.02952 D1 3.13224 0.00000 0.00005 0.00021 0.00026 3.13250 D2 -1.10745 0.00000 0.00006 0.00022 0.00028 -1.10717 D3 1.01054 0.00000 0.00007 0.00024 0.00030 1.01085 D4 -1.10745 0.00000 0.00006 0.00022 0.00028 -1.10717 D5 0.93605 0.00000 0.00007 0.00022 0.00029 0.93634 D6 3.05404 0.00000 0.00008 0.00024 0.00032 3.05436 D7 1.01054 0.00000 0.00007 0.00023 0.00031 1.01085 D8 3.05404 0.00000 0.00008 0.00024 0.00032 3.05436 D9 -1.11115 0.00001 0.00009 0.00026 0.00035 -1.11080 D10 -1.90913 0.00000 0.00001 -0.00029 -0.00029 -1.90942 D11 1.22293 0.00000 0.00003 -0.00024 -0.00021 1.22272 D12 2.26804 0.00000 0.00003 -0.00033 -0.00031 2.26773 D13 -0.88308 0.00000 0.00005 -0.00028 -0.00023 -0.88331 D14 0.20211 0.00000 0.00000 -0.00025 -0.00025 0.20186 D15 -2.94901 0.00000 0.00002 -0.00020 -0.00018 -2.94919 D16 -1.90893 0.00000 0.00001 -0.00036 -0.00035 -1.90928 D17 1.22312 0.00000 0.00003 -0.00030 -0.00026 1.22285 D18 2.26823 0.00000 0.00003 -0.00040 -0.00036 2.26787 D19 -0.88290 0.00000 0.00005 -0.00034 -0.00028 -0.88318 D20 0.20230 0.00000 0.00001 -0.00032 -0.00031 0.20199 D21 -2.94883 0.00000 0.00003 -0.00026 -0.00023 -2.94906 D22 3.12768 0.00000 0.00001 0.00010 0.00011 3.12779 D23 -0.01772 0.00000 0.00000 0.00001 0.00001 -0.01771 D24 -0.00406 0.00000 -0.00001 0.00003 0.00002 -0.00403 D25 3.13373 0.00000 -0.00002 -0.00006 -0.00008 3.13365 D26 3.12770 0.00000 0.00001 0.00009 0.00010 3.12780 D27 -0.01770 0.00000 0.00000 0.00000 0.00000 -0.01770 D28 -0.00405 0.00000 -0.00001 0.00003 0.00002 -0.00403 D29 3.13373 0.00000 -0.00002 -0.00005 -0.00008 3.13366 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-7.546619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3042 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7715 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.3867 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9508 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.8707 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.4471 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3045 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7716 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.3865 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9508 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8707 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.447 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.4237 -DE/DX = 0.0 ! ! A14 A(2,7,9) 116.0383 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5357 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8689 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.847 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2838 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.424 -DE/DX = 0.0 ! ! A20 A(1,12,14) 116.0379 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5359 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8689 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8469 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2838 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.464 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -63.452 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 57.8999 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -63.4522 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 53.6318 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 174.9837 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 57.8999 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 174.9839 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -63.6642 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -109.385 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 70.069 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 129.949 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -50.597 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 11.5799 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -168.9661 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -109.3737 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 70.0795 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 129.9602 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -50.5866 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 11.5912 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -168.9556 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.2028 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.0152 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2325 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.5495 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.2039 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0143 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2322 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589565 -0.548238 0.106869 2 6 0 0.619913 0.429528 0.120721 3 1 0 -1.502361 0.038688 0.109369 4 1 0 -0.563781 -1.122293 -0.813016 5 1 0 1.532648 -0.157453 0.127860 6 1 0 0.606022 1.014841 -0.792300 7 6 0 0.596463 1.356362 1.312406 8 6 0 0.346505 2.647150 1.246455 9 1 0 0.792311 0.902292 2.267682 10 1 0 0.327973 3.266353 2.123094 11 1 0 0.153006 3.140271 0.311284 12 6 0 -0.581513 -1.489637 1.287284 13 6 0 -0.330830 -2.779577 1.208714 14 1 0 -0.789606 -1.047278 2.245461 15 1 0 -0.323638 -3.409500 2.077850 16 1 0 -0.125346 -3.261227 0.270127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555332 0.000000 3 H 1.085212 2.157993 0.000000 4 H 1.084616 2.163596 1.754880 0.000000 5 H 2.157995 1.085211 3.041396 2.492223 0.000000 6 H 2.163597 1.084616 2.492220 2.436433 1.754880 7 C 2.547054 1.509862 2.754746 3.465157 2.138043 8 C 3.519288 2.501974 3.393426 4.390756 3.244070 9 H 2.946647 2.205145 3.266442 3.927929 2.500000 10 H 4.411139 3.484581 4.221733 5.355015 4.141818 11 H 3.768063 2.757253 3.521481 4.466239 3.579392 12 C 1.509860 2.547055 2.138042 2.132256 2.754751 13 C 2.501975 3.519375 3.244020 2.624547 3.393572 14 H 2.205138 2.946561 2.500046 3.067720 3.266326 15 H 3.484581 4.411211 4.141776 3.694061 4.221856 16 H 2.757256 3.768210 3.579309 2.437306 3.521731 6 7 8 9 10 6 H 0.000000 7 C 2.132257 0.000000 8 C 2.624559 1.316420 0.000000 9 H 3.067712 1.075680 2.070308 0.000000 10 H 3.694069 2.092216 1.073430 2.413565 0.000000 11 H 2.437330 2.093139 1.074782 3.040518 1.824600 12 C 3.465158 3.080255 4.239798 2.927438 4.913775 13 C 4.390826 4.239884 5.468965 3.992370 6.150072 14 H 3.927863 2.927331 3.992187 2.510733 4.457731 15 H 5.355074 4.913851 6.150066 4.457906 6.707731 16 H 4.466363 4.788474 6.007060 4.708207 6.800609 11 12 13 14 15 11 H 0.000000 12 C 4.788334 0.000000 13 C 6.007003 1.316420 0.000000 14 H 4.707986 1.075680 2.070309 0.000000 15 H 6.800548 2.092216 1.073430 2.413568 0.000000 16 H 6.407679 2.093138 1.074782 3.040519 1.824601 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 0.597500 0.747570 -0.497722 2 6 0 -0.597523 0.747600 0.497757 3 1 0 0.199939 0.742726 -1.507477 4 1 0 1.162185 1.664062 -0.365187 5 1 0 -0.199965 0.742805 1.507513 6 1 0 -1.162203 1.664088 0.365174 7 6 0 -1.510635 -0.438500 0.300081 8 6 0 -2.727334 -0.366257 -0.197297 9 1 0 -1.110479 -1.395249 0.585729 10 1 0 -3.337398 -1.239181 -0.331753 11 1 0 -3.166395 0.570643 -0.488157 12 6 0 1.510604 -0.438524 -0.299990 13 6 0 2.727385 -0.366242 0.197183 14 1 0 1.110371 -1.395303 -0.585427 15 1 0 3.337445 -1.239163 0.331674 16 1 0 3.166519 0.570689 0.487831 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9346551 1.6564838 1.5528933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65880 -0.64043 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55838 -0.53463 -0.50900 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35203 Alpha virt. eigenvalues -- 0.18513 0.18927 0.28326 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32002 0.33535 0.34624 0.36228 0.37543 Alpha virt. eigenvalues -- 0.38048 0.39769 0.45086 0.49786 0.52811 Alpha virt. eigenvalues -- 0.58398 0.61655 0.85087 0.89113 0.94305 Alpha virt. eigenvalues -- 0.94646 0.98750 1.01039 1.02237 1.03410 Alpha virt. eigenvalues -- 1.09211 1.09381 1.11379 1.11962 1.13219 Alpha virt. eigenvalues -- 1.19800 1.20946 1.28298 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37781 1.39427 1.41406 1.43201 Alpha virt. eigenvalues -- 1.43669 1.45670 1.63145 1.64854 1.67800 Alpha virt. eigenvalues -- 1.72744 1.76913 1.99119 2.09023 2.35758 Alpha virt. eigenvalues -- 2.49759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452913 0.249706 0.382229 0.391608 -0.048027 -0.039389 2 C 0.249706 5.452914 -0.048028 -0.039389 0.382230 0.391609 3 H 0.382229 -0.048028 0.503022 -0.022052 0.003401 -0.000590 4 H 0.391608 -0.039389 -0.022052 0.496409 -0.000590 -0.002238 5 H -0.048027 0.382230 0.003401 -0.000590 0.503021 -0.022052 6 H -0.039389 0.391609 -0.000590 -0.002238 -0.022052 0.496406 7 C -0.089721 0.269576 -0.000137 0.003776 -0.046015 -0.050734 8 C 0.000612 -0.081047 0.001362 -0.000035 0.001480 0.001127 9 H -0.000597 -0.038317 0.000241 -0.000032 -0.000704 0.002159 10 H -0.000067 0.002588 -0.000012 0.000001 -0.000060 0.000060 11 H 0.000052 -0.001878 0.000085 -0.000002 0.000056 0.002309 12 C 0.269575 -0.089719 -0.046017 -0.050735 -0.000136 0.003776 13 C -0.081044 0.000612 0.001479 0.001128 0.001362 -0.000035 14 H -0.038318 -0.000598 -0.000704 0.002159 0.000241 -0.000032 15 H 0.002588 -0.000067 -0.000060 0.000060 -0.000012 0.000001 16 H -0.001878 0.000052 0.000056 0.002309 0.000085 -0.000002 7 8 9 10 11 12 1 C -0.089721 0.000612 -0.000597 -0.000067 0.000052 0.269575 2 C 0.269576 -0.081047 -0.038317 0.002588 -0.001878 -0.089719 3 H -0.000137 0.001362 0.000241 -0.000012 0.000085 -0.046017 4 H 0.003776 -0.000035 -0.000032 0.000001 -0.000002 -0.050735 5 H -0.046015 0.001480 -0.000704 -0.000060 0.000056 -0.000136 6 H -0.050734 0.001127 0.002159 0.000060 0.002309 0.003776 7 C 5.292931 0.541290 0.398319 -0.051303 -0.054869 0.000238 8 C 0.541290 5.196591 -0.041779 0.396483 0.399742 0.000114 9 H 0.398319 -0.041779 0.454047 -0.001997 0.002280 0.001726 10 H -0.051303 0.396483 -0.001997 0.466156 -0.021692 0.000002 11 H -0.054869 0.399742 0.002280 -0.021692 0.469892 0.000000 12 C 0.000238 0.000114 0.001726 0.000002 0.000000 5.292926 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541295 14 H 0.001727 0.000110 0.000274 -0.000002 0.000000 0.398317 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051304 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054869 13 14 15 16 1 C -0.081044 -0.038318 0.002588 -0.001878 2 C 0.000612 -0.000598 -0.000067 0.000052 3 H 0.001479 -0.000704 -0.000060 0.000056 4 H 0.001128 0.002159 0.000060 0.002309 5 H 0.001362 0.000241 -0.000012 0.000085 6 H -0.000035 -0.000032 0.000001 -0.000002 7 C 0.000114 0.001727 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000274 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541295 0.398317 -0.051304 -0.054869 13 C 5.196586 -0.041779 0.396483 0.399742 14 H -0.041779 0.454047 -0.001997 0.002280 15 H 0.396483 -0.001997 0.466156 -0.021692 16 H 0.399742 0.002280 -0.021692 0.469892 Mulliken charges: 1 1 C -0.450244 2 C -0.450245 3 H 0.225724 4 H 0.217623 5 H 0.225722 6 H 0.217626 7 C -0.215196 8 C -0.416049 9 H 0.224271 10 H 0.209844 11 H 0.204025 12 C -0.215191 13 C -0.416052 14 H 0.224272 15 H 0.209844 16 H 0.204025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006897 2 C -0.006898 7 C 0.009075 8 C -0.002180 12 C 0.009081 13 C -0.002183 Electronic spatial extent (au): = 815.7970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= 0.0000 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8406 YY= -36.5661 ZZ= -41.5230 XY= 0.0002 XZ= 2.1807 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1360 YY= 2.4105 ZZ= -2.5465 XY= 0.0002 XZ= 2.1807 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -1.6794 ZZZ= 0.0002 XYY= 0.0000 XXY= -0.4924 XXZ= -0.0015 XZZ= -0.0011 YZZ= 1.2932 YYZ= 0.0003 XYZ= 0.7509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3329 YYYY= -147.2913 ZZZZ= -92.4036 XXXY= 0.0029 XXXZ= 35.2321 YYYX= 0.0003 YYYZ= -0.0010 ZZZX= 2.2432 ZZZY= -0.0006 XXYY= -156.3547 XXZZ= -180.3958 YYZZ= -42.7037 XXYZ= -0.0017 YYXZ= 1.9364 ZZXY= 0.0002 N-N= 2.164691261517D+02 E-N=-9.711253100416D+02 KE= 2.312814555814D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|IR511|29-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.5 895654972,-0.5482380816,0.1068691272|C,0.6199133372,0.4295284606,0.120 7211611|H,-1.5023610835,0.0386881477,0.1093692663|H,-0.5637805635,-1.1 222930966,-0.8130156522|H,1.5326478437,-0.1574532285,0.1278596434|H,0. 606022224,1.0148405597,-0.792300356|C,0.5964631162,1.35636227,1.312406 1447|C,0.3465049708,2.6471499847,1.2464551821|H,0.7923106277,0.9022924 238,2.2676815516|H,0.3279727068,3.2663531598,2.1230942982|H,0.15300561 53,3.1402714165,0.3112840011|C,-0.5815128444,-1.4896368516,1.287284168 7|C,-0.3308297758,-2.7795772845,1.2087140947|H,-0.7896061447,-1.047278 0027,2.2454611408|H,-0.3236378755,-3.4094999314,2.0778503026|H,-0.1253 456472,-3.2612267259,0.2701269956||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6915303|RMSD=1.652e-009|RMSF=6.055e-006|Dipole=0.0003299,0.000 3167,-0.0503528|Quadrupole=-2.4376196,0.6457862,1.7918334,-1.1159926,- 0.0340775,-0.0142084|PG=C01 [X(C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 01:26:57 2013.