Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 312. 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 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.60185 -2.30988 0.25549 H 3.9836 -3.19119 0.72715 H 2.70519 -1.8537 0.6199 C 4.25402 -1.77143 -0.80343 H 5.15068 -2.2276 -1.16785 C 3.7046 -0.503 -1.48227 H 4.12303 0.36261 -1.01265 H 3.96994 -0.50978 -2.51882 C 2.17106 -0.47063 -1.34514 H 1.78931 0.41068 -1.8168 H 1.75263 -1.33624 -1.81477 C 1.78916 -0.46087 0.14672 H 0.88897 0.02183 0.46539 C 2.59323 -1.06365 1.05596 H 2.32789 -1.05687 2.09251 H 3.49343 -1.54635 0.73729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 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 3.601855 -2.309875 0.255492 2 1 0 3.983597 -3.191187 0.727151 3 1 0 2.705191 -1.853699 0.619904 4 6 0 4.254022 -1.771426 -0.803431 5 1 0 5.150685 -2.227604 -1.167845 6 6 0 3.704597 -0.502997 -1.482268 7 1 0 4.123027 0.362608 -1.012646 8 1 0 3.969938 -0.509778 -2.518824 9 6 0 2.171056 -0.470631 -1.345143 10 1 0 1.789313 0.410680 -1.816803 11 1 0 1.752627 -1.336237 -1.814765 12 6 0 1.789165 -0.460871 0.146722 13 1 0 0.888971 0.021831 0.465392 14 6 0 2.593233 -1.063645 1.055956 15 1 0 2.327892 -1.056866 2.092511 16 1 0 3.493427 -1.546347 0.737286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096369 2.148263 2.790944 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 2.827019 3.870547 2.461623 2.514809 3.463607 10 H 3.870547 4.925447 3.450186 3.444314 4.322095 11 H 2.941697 3.857384 2.665101 2.732978 3.572092 12 C 2.591620 3.550642 1.732909 2.948875 4.018613 13 H 3.583385 4.468637 2.615366 4.018613 5.088185 14 C 1.791968 2.562745 0.909318 2.591620 3.583385 15 H 2.562744 3.026698 1.716353 3.550642 4.468637 16 H 0.909317 1.716353 0.854143 1.732909 2.615366 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.572092 4.322095 2.272510 2.483995 14 C 2.827019 2.941697 3.870547 2.509019 3.327561 15 H 3.870547 3.857385 4.925448 3.490808 4.210285 16 H 2.461624 2.665102 3.450187 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959266 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 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 -0.828512 -1.180887 0.341108 2 1 0 -1.388137 -2.054538 0.602742 3 1 0 0.241099 -1.207384 0.352508 4 6 0 -1.474430 -0.040810 -0.004698 5 1 0 -2.544041 -0.014313 -0.016095 6 6 0 -0.668988 1.216595 -0.381255 7 1 0 -0.479369 1.216595 -1.434320 8 1 0 -1.228614 2.090246 -0.119621 9 6 0 0.668987 1.216595 0.381255 10 1 0 1.228613 2.090247 0.119621 11 1 0 0.479368 1.216595 1.434320 12 6 0 1.474430 -0.040809 0.004698 13 1 0 2.544041 -0.014311 0.016095 14 6 0 0.828513 -1.180886 -0.341108 15 1 0 1.388139 -2.054538 -0.602740 16 1 0 -0.241098 -1.207384 -0.352507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373042 2.6292970 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 243.2857520316 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= 4.57D-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=4724934. 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) = -231.009841327 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670523 0.337461 0.656748 0.526016 -0.041535 -0.131917 2 H 0.337461 0.400724 -0.033573 -0.028927 -0.003486 0.002787 3 H 0.656748 -0.033573 0.989371 -0.005553 0.002209 -0.013654 4 C 0.526016 -0.028927 -0.005553 5.484745 0.412172 0.309623 5 H -0.041535 -0.003486 0.002209 0.412172 0.422575 -0.025382 6 C -0.131917 0.002787 -0.013654 0.309623 -0.025382 5.473726 7 H -0.004262 0.000050 -0.000915 -0.057976 0.000319 0.391505 8 H 0.004917 -0.000079 0.000388 -0.040888 -0.000976 0.377190 9 C 0.030684 -0.000568 0.020808 -0.103940 0.002461 0.210389 10 H -0.001362 0.000008 -0.000690 0.004551 -0.000044 -0.033481 11 H 0.011675 -0.000124 0.004336 -0.007446 0.000196 -0.054040 12 C -0.108052 0.002212 -0.146138 0.023438 -0.000165 -0.103940 13 H -0.000621 0.000002 -0.002574 -0.000165 0.000000 0.002461 14 C -0.797750 0.025017 -0.481881 -0.108052 -0.000621 0.030684 15 H 0.025017 -0.001514 0.021145 0.002212 0.000002 -0.000568 16 H -0.481884 0.021145 -0.459110 -0.146138 -0.002574 0.020808 7 8 9 10 11 12 1 C -0.004262 0.004917 0.030684 -0.001362 0.011675 -0.108052 2 H 0.000050 -0.000079 -0.000568 0.000008 -0.000124 0.002212 3 H -0.000915 0.000388 0.020808 -0.000690 0.004336 -0.146138 4 C -0.057976 -0.040888 -0.103940 0.004551 -0.007446 0.023438 5 H 0.000319 -0.000976 0.002461 -0.000044 0.000196 -0.000165 6 C 0.391505 0.377190 0.210389 -0.033481 -0.054040 -0.103940 7 H 0.503204 -0.025563 -0.054040 0.000467 0.002980 -0.007446 8 H -0.025563 0.502183 -0.033481 -0.003746 0.000467 0.004551 9 C -0.054040 -0.033481 5.473726 0.377190 0.391505 0.309623 10 H 0.000467 -0.003746 0.377190 0.502183 -0.025563 -0.040888 11 H 0.002980 0.000467 0.391505 -0.025563 0.503204 -0.057976 12 C -0.007446 0.004551 0.309623 -0.040888 -0.057976 5.484746 13 H 0.000196 -0.000044 -0.025382 -0.000976 0.000319 0.412172 14 C 0.011675 -0.001362 -0.131917 0.004917 -0.004262 0.526016 15 H -0.000124 0.000008 0.002787 -0.000079 0.000050 -0.028927 16 H 0.004336 -0.000690 -0.013654 0.000388 -0.000915 -0.005553 13 14 15 16 1 C -0.000621 -0.797750 0.025017 -0.481884 2 H 0.000002 0.025017 -0.001514 0.021145 3 H -0.002574 -0.481881 0.021145 -0.459110 4 C -0.000165 -0.108052 0.002212 -0.146138 5 H 0.000000 -0.000621 0.000002 -0.002574 6 C 0.002461 0.030684 -0.000568 0.020808 7 H 0.000196 0.011675 -0.000124 0.004336 8 H -0.000044 -0.001362 0.000008 -0.000690 9 C -0.025382 -0.131917 0.002787 -0.013654 10 H -0.000976 0.004917 -0.000079 0.000388 11 H 0.000319 -0.004262 0.000050 -0.000915 12 C 0.412172 0.526016 -0.028927 -0.005553 13 H 0.422575 -0.041535 -0.003486 0.002209 14 C -0.041535 6.670520 0.337461 0.656748 15 H -0.003486 0.337461 0.400725 -0.033573 16 H 0.002209 0.656748 -0.033573 0.989373 Mulliken charges: 1 1 C -0.695658 2 H 0.278866 3 H 0.449083 4 C -0.263672 5 H 0.234849 6 C -0.456191 7 H 0.235596 8 H 0.217125 9 C -0.456190 10 H 0.217125 11 H 0.235596 12 C -0.263672 13 H 0.234849 14 C -0.695657 15 H 0.278866 16 H 0.449084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032292 4 C -0.028823 6 C -0.003469 9 C -0.003469 12 C -0.028823 14 C 0.032292 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1373 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2873 YYYY= -294.5710 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857520316D+02 E-N=-1.024390532350D+03 KE= 2.328571854181D+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 0.125552305 -0.390678884 -0.257895788 2 1 -0.002145881 0.003155469 0.013851521 3 1 -0.115417373 -0.382865601 -0.180227078 4 6 -0.007331800 0.002374833 -0.040805561 5 1 0.006190173 0.005298155 0.007543436 6 6 0.007250551 -0.036876771 0.004396681 7 1 0.003025420 0.011091262 0.005516099 8 1 0.007970043 0.002399095 -0.010133271 9 6 -0.004221374 0.014118928 0.034851620 10 1 -0.009224666 0.007026890 -0.006122807 11 1 -0.003103811 -0.010502328 -0.006531764 12 6 0.002415497 0.034561406 -0.022894725 13 1 -0.005621035 -0.009574388 -0.000168712 14 6 -0.128044581 0.409403590 0.225600117 15 1 0.003509488 -0.013399567 0.003815680 16 1 0.119197044 0.354467908 0.229204553 ------------------------------------------------------------------- Cartesian Forces: Max 0.409403590 RMS 0.134026277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127885835 RMS 0.434909253 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.52772487D+00 EMin= 2.36824141D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431935 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331825 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R2 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R3 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R4 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R5 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R6 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R7 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R8 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R9 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R10 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R11 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R12 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R13 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R14 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R15 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 A1 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A2 2.09440 -0.08741 0.00000 -0.00975 -0.00996 2.08443 A3 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A4 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A5 2.09440 1.10514 0.00000 0.12128 0.12112 2.21551 A6 2.09440 -0.55141 0.00000 -0.06051 -0.06068 2.03372 A7 1.91063 0.39321 0.00000 0.04535 0.04623 1.95686 A8 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A9 1.91063 0.67212 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A12 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A13 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A14 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A15 1.91063 0.67212 0.00000 0.07388 0.07378 1.98441 A16 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A17 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A18 1.91063 0.39321 0.00000 0.04535 0.04623 1.95686 A19 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A20 2.09440 1.10514 0.00000 0.12128 0.12112 2.21551 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A23 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D2 3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D3 -3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 D4 0.00000 0.19192 0.00000 0.02213 0.02213 0.02214 D5 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D6 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D7 -0.52360 0.57327 0.00000 0.06609 0.06421 -0.45939 D8 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D9 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D10 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D11 -3.14159 0.67498 0.00000 0.07804 0.07746 -3.06414 D12 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D13 1.04720 1.12789 0.00000 0.12976 0.12796 1.17516 D14 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D15 3.14159 -0.00341 0.00000 0.00080 0.00197 -3.13962 D16 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D17 -1.04720 0.22208 0.00000 0.02633 0.02695 -1.02025 D18 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D19 3.14159 0.67498 0.00000 0.07804 0.07746 -3.06414 D20 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D21 -0.52360 0.57327 0.00000 0.06609 0.06421 -0.45939 D22 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D23 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D24 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D25 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D26 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D27 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D28 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D29 -3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 Item Value Threshold Converged? Maximum Force 1.127886 0.000450 NO RMS Force 0.434909 0.000300 NO Maximum Displacement 1.014408 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440690D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.822538 -2.636721 0.083866 2 1 0 4.339483 -3.529512 0.368330 3 1 0 2.906947 -2.390500 0.564227 4 6 0 4.323162 -1.866361 -0.910239 5 1 0 5.221148 -2.213412 -1.377271 6 6 0 3.705615 -0.545881 -1.478206 7 1 0 4.109168 0.324774 -1.003330 8 1 0 3.969999 -0.553577 -2.515679 9 6 0 2.173374 -0.452810 -1.305982 10 1 0 1.792534 0.429814 -1.777410 11 1 0 1.769957 -1.324482 -1.779103 12 6 0 1.714686 -0.325824 0.184353 13 1 0 0.794102 0.191002 0.358591 14 6 0 2.376566 -0.766977 1.279626 15 1 0 1.956460 -0.601742 2.249902 16 1 0 3.322854 -1.243833 1.197017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070153 0.000000 3 H 1.062863 1.840620 0.000000 4 C 1.353634 2.097875 2.110553 0.000000 5 H 2.066452 2.357239 3.025938 1.070020 0.000000 6 C 2.612538 3.565605 2.865663 1.564486 2.255591 7 H 3.167745 4.097563 3.357869 2.203527 2.796198 8 H 3.334496 4.160555 3.740345 2.103702 2.369894 9 C 3.069347 4.118428 2.791139 2.603138 3.520473 10 H 4.121759 5.173723 3.831364 3.525405 4.347660 11 H 3.066874 4.009500 2.814309 2.750893 3.586417 12 C 3.129439 4.145724 2.414266 3.221108 4.277492 13 H 4.152460 5.139266 3.342239 4.277492 5.328524 14 C 2.648891 3.509288 1.851737 3.129439 4.152460 15 H 3.509288 4.217932 2.635258 4.145724 5.139266 16 H 1.851736 2.635258 1.374136 2.414267 3.342239 6 7 8 9 10 6 C 0.000000 7 H 1.070702 0.000000 8 H 1.070657 1.754442 0.000000 9 C 1.544696 2.107968 2.168267 0.000000 10 H 2.168267 2.444795 2.500690 1.070657 0.000000 11 H 2.107968 2.965430 2.444795 1.070702 1.754442 12 C 2.603138 2.750893 3.525405 1.564487 2.103702 13 H 3.520473 3.586417 4.347660 2.255591 2.369894 14 C 3.069347 3.066874 4.121760 2.612538 3.334497 15 H 4.118429 4.009502 5.173724 3.565605 4.160555 16 H 2.791140 2.814311 3.831365 2.865663 3.740346 11 12 13 14 15 11 H 0.000000 12 C 2.203527 0.000000 13 H 2.796198 1.070020 0.000000 14 C 3.167745 1.353634 2.066452 0.000000 15 H 4.097563 2.097875 2.357239 1.070153 0.000000 16 H 3.357869 2.110553 3.025938 1.062863 1.840620 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 -1.266590 -1.207749 0.387174 2 1 0 -2.030508 -1.934572 0.569888 3 1 0 -0.259338 -1.438151 0.636244 4 6 0 -1.606456 0.002547 -0.114821 5 1 0 -2.648635 0.172151 -0.288141 6 6 0 -0.643069 1.194843 -0.427767 7 1 0 -0.318527 1.193827 -1.448097 8 1 0 -1.228982 2.068891 -0.230147 9 6 0 0.643068 1.194843 0.427767 10 1 0 1.228980 2.068891 0.230148 11 1 0 0.318526 1.193827 1.448097 12 6 0 1.606456 0.002548 0.114821 13 1 0 2.648635 0.172153 0.288141 14 6 0 1.266591 -1.207748 -0.387174 15 1 0 2.030510 -1.934572 -0.569886 16 1 0 0.259339 -1.438151 -0.636243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311208 3.3585310 2.2093635 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 226.8094305384 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 0.046686 0.000000 Ang= -5.35 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=4724208. 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) = -231.627572453 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021887502 -0.004392850 -0.056416576 2 1 0.001057630 -0.003525699 0.000853654 3 1 0.006389468 -0.037837672 -0.019142038 4 6 -0.025020873 -0.008927342 0.028340197 5 1 0.005839051 0.005540851 -0.002508884 6 6 -0.001170527 -0.026531966 0.017063426 7 1 0.013676633 0.004480434 0.003735996 8 1 -0.000990338 0.007385756 -0.010597133 9 6 0.004891857 -0.001426028 0.031153049 10 1 -0.000729714 0.005536899 -0.011689305 11 1 -0.013424362 -0.006375778 -0.000467272 12 6 0.028653472 -0.018363674 0.018726059 13 1 -0.006445273 -0.000986475 -0.005345618 14 6 -0.027888769 0.049478076 -0.021338025 15 1 -0.000714881 0.000951324 0.003586365 16 1 -0.006010877 0.034994143 0.024046105 ------------------------------------------------------------------- Cartesian Forces: Max 0.056416576 RMS 0.018819075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.130215742 RMS 0.047380012 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22345. Iteration 1 RMS(Cart)= 0.34560183 RMS(Int)= 0.02039802 Iteration 2 RMS(Cart)= 0.04638883 RMS(Int)= 0.00208876 Iteration 3 RMS(Cart)= 0.00113289 RMS(Int)= 0.00205893 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R2 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R3 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R4 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R5 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R6 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R7 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R8 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R9 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R10 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R11 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R12 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R13 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R14 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R15 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 A1 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A2 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A3 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A4 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A5 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A6 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A7 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A8 1.82166 -0.08347 -0.10885 0.00000 -0.10784 1.71383 A9 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A10 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A11 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A12 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A13 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A14 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A15 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A16 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A17 1.82166 -0.08347 -0.10885 0.00000 -0.10784 1.71383 A18 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A19 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A20 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A22 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A23 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D2 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D3 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01449 D4 0.02214 0.01428 0.02708 0.00000 0.02706 0.04920 D5 1.63858 0.06029 0.08294 0.00000 0.08647 1.72506 D6 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D7 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D8 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D9 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D10 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D11 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D12 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D13 1.17516 0.10557 0.15656 0.00000 0.15176 1.32692 D14 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D15 -3.13962 -0.00392 0.00242 0.00000 0.00558 -3.13404 D16 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D17 -1.02025 0.03175 0.03297 0.00000 0.03460 -0.98565 D18 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D19 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D20 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D21 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D22 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D23 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D24 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D25 1.63858 0.06029 0.08294 0.00000 0.08647 1.72506 D26 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D27 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D28 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D29 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 Item Value Threshold Converged? Maximum Force 0.130216 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.200766 0.001800 NO RMS Displacement 0.379033 0.001200 NO Predicted change in Energy=-7.867636D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.086146 -3.004612 -0.159833 2 1 0 4.740729 -3.849732 -0.105779 3 1 0 3.192845 -3.025919 0.399409 4 6 0 4.390576 -2.001302 -1.012963 5 1 0 5.272449 -2.208158 -1.582618 6 6 0 3.706835 -0.624799 -1.437217 7 1 0 4.094560 0.250171 -0.955201 8 1 0 3.971203 -0.636573 -2.475485 9 6 0 2.182142 -0.448928 -1.217564 10 1 0 1.801498 0.436418 -1.685861 11 1 0 1.794946 -1.327867 -1.692734 12 6 0 1.645055 -0.174227 0.258353 13 1 0 0.719290 0.362385 0.259307 14 6 0 2.111804 -0.390416 1.508372 15 1 0 1.525603 -0.059065 2.340360 16 1 0 3.062913 -0.803420 1.698142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070340 0.000000 3 H 1.054131 1.824782 0.000000 4 C 1.351717 2.088608 2.116410 0.000000 5 H 2.016425 2.271243 2.986958 1.070045 0.000000 6 C 2.727471 3.638936 3.066391 1.594444 2.231437 7 H 3.350566 4.236538 3.657980 2.271584 2.797223 8 H 3.314071 4.065965 3.818354 2.043852 2.227181 9 C 3.357909 4.398625 3.205776 2.707196 3.574654 10 H 4.403302 5.432018 4.274573 3.619198 4.364853 11 H 3.226587 4.189973 3.035550 2.766388 3.588881 12 C 3.760969 4.819246 3.247721 3.534450 4.547971 13 H 4.779966 5.834998 4.197464 4.547970 5.543613 14 C 3.676270 4.635041 3.056849 3.760970 4.779967 15 H 4.635040 5.539837 3.917807 4.819246 5.834999 16 H 3.056849 3.917808 2.577419 3.247723 4.197466 6 7 8 9 10 6 C 0.000000 7 H 1.071561 0.000000 8 H 1.071461 1.764311 0.000000 9 C 1.550441 2.053026 2.195066 0.000000 10 H 2.195066 2.413852 2.546062 1.071461 0.000000 11 H 2.053026 2.884854 2.413852 1.071561 1.764311 12 C 2.707196 2.766388 3.619199 1.594444 2.043852 13 H 3.574655 3.588882 4.364853 2.231437 2.227181 14 C 3.357910 3.226588 4.403303 2.727471 3.314072 15 H 4.398627 4.189975 5.432019 3.638936 4.065965 16 H 3.205778 3.035552 4.274575 3.066392 3.818355 11 12 13 14 15 11 H 0.000000 12 C 2.271584 0.000000 13 H 2.797222 1.070045 0.000000 14 C 3.350567 1.351717 2.016425 0.000000 15 H 4.236538 2.088608 2.271243 1.070340 0.000000 16 H 3.657981 2.116411 2.986958 1.054131 1.824782 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 -1.799590 -1.188292 0.374453 2 1 0 -2.737670 -1.701542 0.421436 3 1 0 -0.966340 -1.622164 0.852618 4 6 0 -1.754769 0.029982 -0.209448 5 1 0 -2.720101 0.359408 -0.532881 6 6 0 -0.627640 1.130678 -0.455011 7 1 0 -0.184394 1.126713 -1.430592 8 1 0 -1.233371 2.003373 -0.315287 9 6 0 0.627639 1.130678 0.455011 10 1 0 1.233370 2.003373 0.315287 11 1 0 0.184393 1.126712 1.430592 12 6 0 1.754769 0.029983 0.209448 13 1 0 2.720100 0.359409 0.532881 14 6 0 1.799591 -1.188291 -0.374453 15 1 0 2.737671 -1.701541 -0.421434 16 1 0 0.966342 -1.622165 -0.852618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186211 2.3813260 1.7873169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047107112 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 0.040642 0.000000 Ang= -4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.652175757 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 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 0.002724989 0.040251030 -0.035819014 2 1 -0.000608063 -0.002558200 0.001337363 3 1 -0.009960862 0.000831580 0.012304757 4 6 -0.013611978 -0.010376954 0.024930380 5 1 0.007565415 0.009682707 -0.003789666 6 6 0.000226183 -0.022552761 0.025727439 7 1 0.026120589 -0.001400663 0.003423205 8 1 -0.008569951 0.015173034 -0.011570046 9 6 0.004238608 -0.010990777 0.032121876 10 1 0.006151424 0.002997178 -0.019766340 11 1 -0.025401657 -0.004000722 0.005892040 12 6 0.017050370 -0.015454933 0.019619493 13 1 -0.008579815 -0.002061723 -0.009353525 14 6 -0.009504666 0.010681959 -0.052020559 15 1 0.000927128 0.000161686 0.002795900 16 1 0.011232287 -0.010382443 0.004166696 ------------------------------------------------------------------- Cartesian Forces: Max 0.052020559 RMS 0.016525888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040825044 RMS 0.014948002 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00332 RFO step: Lambda=-3.28541370D-02 EMin= 2.36434062D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15334102 RMS(Int)= 0.00905995 Iteration 2 RMS(Cart)= 0.01103134 RMS(Int)= 0.00165285 Iteration 3 RMS(Cart)= 0.00008843 RMS(Int)= 0.00165218 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R2 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R3 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R4 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R5 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R6 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R7 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R8 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R9 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R10 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R11 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R12 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R13 2.55438 -0.04083 0.00180 -0.05985 -0.05805 2.49633 R14 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R15 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 A1 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A2 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A3 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A4 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A5 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A6 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A7 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A8 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A9 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A10 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A11 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A12 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A13 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A14 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A15 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A16 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A17 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A18 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A19 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A20 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A23 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 D2 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D3 -3.01449 -0.00480 -0.03484 -0.08380 -0.11917 -3.13366 D4 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D5 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D6 -2.50195 0.00240 -0.03213 -0.02463 -0.05708 -2.55903 D7 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D8 -1.49445 0.00464 -0.02173 0.07686 0.05271 -1.44174 D9 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D10 2.67788 -0.00379 -0.01531 -0.05393 -0.06686 2.61102 D11 -2.97095 -0.00368 -0.04643 0.09513 0.05131 -2.91964 D12 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D13 1.32692 -0.01023 -0.07561 0.09604 0.02399 1.35091 D14 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13608 D15 -3.13404 0.00836 -0.00278 0.03802 0.03003 -3.10401 D16 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D17 -0.98565 0.00288 -0.01724 0.09423 0.07864 -0.90700 D18 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13608 D19 -2.97095 -0.00368 -0.04643 0.09513 0.05131 -2.91964 D20 2.67788 -0.00379 -0.01531 -0.05393 -0.06686 2.61102 D21 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D22 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D23 -2.50195 0.00240 -0.03213 -0.02463 -0.05708 -2.55903 D24 -1.49445 0.00464 -0.02173 0.07686 0.05271 -1.44174 D25 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D26 3.10475 0.00013 0.01009 0.01067 0.02130 3.12605 D27 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D28 0.04106 -0.00086 -0.01126 -0.03255 -0.04433 -0.00327 D29 -3.01450 -0.00480 -0.03484 -0.08380 -0.11917 -3.13366 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.577760 0.001800 NO RMS Displacement 0.154979 0.001200 NO Predicted change in Energy=-7.164261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.081683 -2.854407 -0.086582 2 1 0 4.682525 -3.738885 0.005275 3 1 0 3.264116 -2.734772 0.579613 4 6 0 4.383221 -1.975211 -1.025267 5 1 0 5.230889 -2.208638 -1.645776 6 6 0 3.713952 -0.643196 -1.413970 7 1 0 4.252010 0.177300 -0.957577 8 1 0 3.864335 -0.600870 -2.483921 9 6 0 2.178988 -0.460309 -1.189456 10 1 0 1.904067 0.433019 -1.733135 11 1 0 1.643479 -1.299952 -1.612828 12 6 0 1.649189 -0.176125 0.228933 13 1 0 0.753250 0.419968 0.223987 14 6 0 2.114635 -0.528362 1.413978 15 1 0 1.588673 -0.206448 2.292320 16 1 0 2.993583 -1.109157 1.543096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073196 0.000000 3 H 1.061388 1.830298 0.000000 4 C 1.321000 2.064497 2.098802 0.000000 5 H 2.041759 2.316966 3.016184 1.076132 0.000000 6 C 2.605118 3.540576 2.924280 1.540543 2.192131 7 H 3.158939 4.055729 3.437884 2.157569 2.669180 8 H 3.297409 4.088114 3.781408 2.070200 2.270435 9 C 3.250890 4.294665 3.079008 2.679652 3.546686 10 H 4.273210 5.305345 4.151317 3.528010 4.248968 11 H 3.269648 4.219295 3.080904 2.882255 3.700852 12 C 3.631772 4.684486 3.045921 3.504948 4.524844 13 H 4.679365 5.725653 4.047629 4.524844 5.518590 14 C 3.395798 4.345798 2.624064 3.631772 4.679365 15 H 4.345798 5.223084 3.483230 4.684486 5.725653 16 H 2.624064 3.483230 1.908955 3.045921 4.047629 6 7 8 9 10 6 C 0.000000 7 H 1.082134 0.000000 8 H 1.081297 1.756579 0.000000 9 C 1.562041 2.181223 2.129740 0.000000 10 H 2.129740 2.485904 2.339926 1.081297 0.000000 11 H 2.181223 3.068560 2.485904 1.082134 1.756579 12 C 2.679652 2.882254 3.528010 1.540543 2.070200 13 H 3.546686 3.700852 4.248968 2.192131 2.270435 14 C 3.250890 3.269648 4.273210 2.605118 3.297410 15 H 4.294665 4.219295 5.305345 3.540576 4.088114 16 H 3.079008 3.080905 4.151317 2.924280 3.781408 11 12 13 14 15 11 H 0.000000 12 C 2.157569 0.000000 13 H 2.669180 1.076132 0.000000 14 C 3.158939 1.321000 2.041759 0.000000 15 H 4.055729 2.064497 2.316966 1.073196 0.000000 16 H 3.437884 2.098802 3.016185 1.061388 1.830298 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 -1.664822 -1.177494 0.333511 2 1 0 -2.568639 -1.739492 0.471432 3 1 0 -0.745407 -1.638188 0.596152 4 6 0 -1.746811 0.052702 -0.140767 5 1 0 -2.735116 0.415004 -0.364488 6 6 0 -0.653544 1.099480 -0.427637 7 1 0 -0.403419 1.080353 -1.480293 8 1 0 -1.151175 2.034195 -0.208831 9 6 0 0.653544 1.099480 0.427637 10 1 0 1.151175 2.034195 0.208832 11 1 0 0.403419 1.080353 1.480293 12 6 0 1.746811 0.052702 0.140767 13 1 0 2.735116 0.415004 0.364487 14 6 0 1.664822 -1.177494 -0.333511 15 1 0 2.568638 -1.739493 -0.471432 16 1 0 0.745406 -1.638189 -0.596151 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373872 2.5788553 1.8899540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7610708562 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 -0.014592 0.000000 Ang= 1.67 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=4723759. 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) = -231.675000917 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004311621 0.005593368 -0.011931289 2 1 -0.001777411 -0.001412740 0.003312504 3 1 -0.005119364 -0.003349962 0.002141805 4 6 -0.005363690 0.002595346 0.003797715 5 1 0.001615327 0.002416834 -0.000679303 6 6 -0.004583744 -0.018358028 0.005376443 7 1 0.000744542 0.001658541 0.000315499 8 1 0.000164497 0.008210413 -0.003095352 9 6 0.006385609 0.004820769 0.017969938 10 1 -0.001066545 -0.001433421 -0.008592263 11 1 -0.000812239 -0.001149856 -0.001192786 12 6 0.005579782 -0.004218705 -0.000998011 13 1 -0.001840284 -0.000726763 -0.002235393 14 6 -0.006018548 0.007230354 -0.010184742 15 1 0.002236832 -0.002038611 0.002639765 16 1 0.005543617 0.000162461 0.003355468 ------------------------------------------------------------------- Cartesian Forces: Max 0.018358028 RMS 0.005688340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415396 RMS 0.003683985 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50110 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71261362D-02 EMin= 2.34646671D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253992 RMS(Int)= 0.03569092 Iteration 2 RMS(Cart)= 0.06953019 RMS(Int)= 0.00167559 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107477 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107476 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R2 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R3 2.49633 -0.00457 0.00007 0.02181 0.02188 2.51821 R4 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R5 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R6 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R7 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R8 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R9 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R10 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R11 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R12 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R13 2.49633 -0.00457 0.00007 0.02181 0.02188 2.51821 R14 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R15 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 A1 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A2 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A3 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A4 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A5 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A6 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A7 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A8 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A9 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A10 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A11 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A12 1.84866 0.00227 0.00014 0.03740 0.04031 1.88898 A13 1.84866 0.00227 0.00014 0.03740 0.04031 1.88898 A14 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A15 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A16 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A17 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A18 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A19 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A20 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A23 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 D2 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D3 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D4 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D5 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D6 -2.55903 0.00355 0.00007 0.16860 0.17016 -2.38887 D7 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D8 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D9 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70253 D10 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D11 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D12 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D13 1.35091 0.00325 -0.00003 0.08841 0.09055 1.44146 D14 1.13608 0.00393 -0.00007 0.21129 0.21014 1.34623 D15 -3.10401 0.00149 -0.00004 0.19899 0.19702 -2.90699 D16 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D17 -0.90700 0.00636 -0.00009 0.22359 0.22326 -0.68374 D18 1.13608 0.00393 -0.00007 0.21129 0.21014 1.34623 D19 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D20 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D21 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D22 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70253 D23 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D24 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D25 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D26 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D27 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D28 -0.00327 0.00105 0.00005 0.03063 0.03072 0.02745 D29 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.972341 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.767415 -2.857229 -0.203243 2 1 0 4.284539 -3.770477 0.016990 3 1 0 2.749576 -2.773548 0.124696 4 6 0 4.359703 -1.899023 -0.915149 5 1 0 5.354319 -2.062112 -1.288685 6 6 0 3.715325 -0.578023 -1.313715 7 1 0 4.111268 0.239728 -0.731778 8 1 0 3.975160 -0.391577 -2.346100 9 6 0 2.184811 -0.579545 -1.196473 10 1 0 1.796119 0.202110 -1.833677 11 1 0 1.804777 -1.516816 -1.572287 12 6 0 1.680083 -0.307720 0.214370 13 1 0 0.662211 0.030083 0.286595 14 6 0 2.412885 -0.405197 1.323095 15 1 0 1.986580 -0.174267 2.279587 16 1 0 3.453825 -0.662430 1.294463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072354 0.000000 3 H 1.072634 1.833461 0.000000 4 C 1.332581 2.092098 2.106794 0.000000 5 H 2.080543 2.401609 3.047700 1.074890 0.000000 6 C 2.535870 3.505217 2.796789 1.522865 2.211210 7 H 3.160495 4.083188 3.415785 2.160926 2.674657 8 H 3.273290 4.134836 3.644266 2.113737 2.410579 9 C 2.946011 4.007917 2.622612 2.559359 3.500327 10 H 3.987966 5.039707 3.687661 3.439537 4.252588 11 H 2.742797 3.708640 2.313390 2.665626 3.602364 12 C 3.321347 4.337376 2.689268 3.314878 4.340170 13 H 4.268348 5.257204 3.499092 4.340170 5.373515 14 C 3.190128 4.066215 2.675557 3.321347 4.268348 15 H 4.066215 4.830392 3.461499 4.337376 5.257204 16 H 2.675557 3.461499 2.514187 2.689268 3.499092 6 7 8 9 10 6 C 0.000000 7 H 1.078952 0.000000 8 H 1.080784 1.738708 0.000000 9 C 1.534999 2.144385 2.135959 0.000000 10 H 2.135959 2.564276 2.315871 1.080784 0.000000 11 H 2.144385 3.018577 2.564276 1.078952 1.738708 12 C 2.559359 2.665626 3.439537 1.522865 2.113737 13 H 3.500327 3.602364 4.252588 2.211210 2.410579 14 C 2.946011 2.742797 3.987966 2.535870 3.273290 15 H 4.007917 3.708640 5.039708 3.505217 4.134837 16 H 2.622613 2.313390 3.687662 2.796789 3.644266 11 12 13 14 15 11 H 0.000000 12 C 2.160926 0.000000 13 H 2.674657 1.074890 0.000000 14 C 3.160495 1.332581 2.080543 0.000000 15 H 4.083188 2.092098 2.401609 1.072354 0.000000 16 H 3.415785 2.106794 3.047700 1.072634 1.833461 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 -1.502794 -1.059632 0.534638 2 1 0 -2.318201 -1.741265 0.677582 3 1 0 -0.608052 -1.233010 1.100253 4 6 0 -1.635453 -0.005011 -0.269071 5 1 0 -2.578867 0.169526 -0.753731 6 6 0 -0.560540 1.043110 -0.524262 7 1 0 -0.124906 0.923711 -1.504111 8 1 0 -1.042558 2.010238 -0.503872 9 6 0 0.560540 1.043110 0.524262 10 1 0 1.042558 2.010238 0.503872 11 1 0 0.124906 0.923711 1.504111 12 6 0 1.635453 -0.005011 0.269071 13 1 0 2.578867 0.169527 0.753730 14 6 0 1.502794 -1.059632 -0.534638 15 1 0 2.318201 -1.741265 -0.677582 16 1 0 0.608052 -1.233010 -1.100253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137695 2.8405366 2.2430790 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 225.8665318346 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004735 0.000000 Ang= 0.54 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=4724083. 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) = -231.682781706 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.009863748 0.010099578 -0.018179919 2 1 -0.000514486 -0.001188504 0.000906307 3 1 0.003698931 -0.000708860 0.003254361 4 6 -0.011377151 -0.011014439 0.009934252 5 1 0.002375797 0.001873133 0.003268768 6 6 0.000024035 -0.012597518 -0.004276183 7 1 0.004168389 0.002088199 0.002119491 8 1 0.001908678 0.001509383 -0.003573370 9 6 0.000324462 0.009979267 0.008791643 10 1 -0.002403349 0.002207068 -0.002836026 11 1 -0.004026892 -0.003151285 -0.000286089 12 6 0.013153186 -0.002328721 0.013077382 13 1 -0.002103700 -0.003917454 0.000256855 14 6 -0.012540527 0.010010674 -0.016502303 15 1 0.000693410 -0.000155694 0.001411936 16 1 -0.003244532 -0.002704829 0.002632895 ------------------------------------------------------------------- Cartesian Forces: Max 0.018179919 RMS 0.006916965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019186888 RMS 0.006138521 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60336718D-03 EMin= 2.36824218D-03 Quartic linear search produced a step of -0.17691. Iteration 1 RMS(Cart)= 0.05039283 RMS(Int)= 0.00144386 Iteration 2 RMS(Cart)= 0.00169929 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R2 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R3 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R4 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R5 2.87780 0.00231 0.00591 -0.00759 -0.00168 2.87611 R6 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R7 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R8 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R9 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R10 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R11 2.87780 0.00231 0.00591 -0.00759 -0.00168 2.87611 R12 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R13 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R14 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R15 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 A1 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A2 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A3 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A4 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A5 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A6 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A7 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A8 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A9 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A10 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A11 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A12 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A13 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A14 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A15 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A16 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A17 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A18 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A19 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A20 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A23 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D2 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D3 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D4 0.03395 -0.00303 -0.00677 -0.05280 -0.05952 -0.02557 D5 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D6 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D7 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D8 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D9 0.70253 -0.00081 -0.02333 0.08365 0.05986 0.76239 D10 2.79046 0.00122 -0.03174 0.14131 0.10988 2.90034 D11 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D12 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D13 1.44146 0.00393 -0.01602 -0.03227 -0.04915 1.39231 D14 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D15 -2.90699 -0.00114 -0.03486 0.03439 -0.00006 -2.90705 D16 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D17 -0.68374 0.00329 -0.03950 0.08782 0.04878 -0.63497 D18 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D19 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D20 2.79046 0.00122 -0.03174 0.14131 0.10988 2.90034 D21 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D22 0.70253 -0.00081 -0.02333 0.08365 0.05986 0.76239 D23 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D24 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D25 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D26 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D27 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D28 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D29 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.108484 0.001800 NO RMS Displacement 0.050178 0.001200 NO Predicted change in Energy=-3.424598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.800437 -2.891678 -0.235052 2 1 0 4.341946 -3.784251 0.014016 3 1 0 2.804471 -2.810532 0.154808 4 6 0 4.358568 -1.929967 -0.945025 5 1 0 5.374224 -2.056142 -1.276396 6 6 0 3.714800 -0.611136 -1.348324 7 1 0 4.148858 0.197719 -0.772897 8 1 0 3.970170 -0.417870 -2.385946 9 6 0 2.183559 -0.533083 -1.184886 10 1 0 1.798235 0.249991 -1.831062 11 1 0 1.765593 -1.462831 -1.551819 12 6 0 1.679835 -0.266390 0.226333 13 1 0 0.643498 0.015158 0.289748 14 6 0 2.378795 -0.362726 1.341068 15 1 0 1.930258 -0.168653 2.296633 16 1 0 3.405345 -0.673654 1.347490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.072624 1.825316 0.000000 4 C 1.319265 2.087679 2.097676 0.000000 5 H 2.063813 2.391050 3.036623 1.075771 0.000000 6 C 2.539209 3.509693 2.815217 1.521974 2.201568 7 H 3.155162 4.063569 3.423096 2.144913 2.614368 8 H 3.282512 4.150970 3.679554 2.124510 2.426191 9 C 3.013212 4.082412 2.714237 2.596051 3.536725 10 H 4.052918 5.113696 3.784573 3.477439 4.291107 11 H 2.813551 3.805053 2.410009 2.703689 3.667437 12 C 3.406166 4.416703 2.782549 3.363805 4.371489 13 H 4.323352 5.309430 3.559850 4.371489 5.396559 14 C 3.301639 4.161954 2.753210 3.406166 4.323352 15 H 4.161954 4.909086 3.511579 4.416703 5.309430 16 H 2.753210 3.511579 2.519878 2.782550 3.559850 6 7 8 9 10 6 C 0.000000 7 H 1.083405 0.000000 8 H 1.085921 1.735743 0.000000 9 C 1.541916 2.136868 2.155875 0.000000 10 H 2.155875 2.578347 2.339067 1.085921 0.000000 11 H 2.136868 3.007341 2.578347 1.083405 1.735743 12 C 2.596051 2.703689 3.477439 1.521974 2.124510 13 H 3.536725 3.667437 4.291107 2.201568 2.426191 14 C 3.013212 2.813552 4.052918 2.539209 3.282512 15 H 4.082412 3.805053 5.113696 3.509693 4.150971 16 H 2.714237 2.410009 3.784573 2.815217 3.679554 11 12 13 14 15 11 H 0.000000 12 C 2.144913 0.000000 13 H 2.614368 1.075771 0.000000 14 C 3.155162 1.319265 2.063813 0.000000 15 H 4.063569 2.087679 2.391050 1.073291 0.000000 16 H 3.423095 2.097676 3.036623 1.072624 1.825316 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 -1.564139 -1.058516 0.527894 2 1 0 -2.373993 -1.756313 0.623649 3 1 0 -0.666887 -1.288066 1.068975 4 6 0 -1.662394 -0.001532 -0.255427 5 1 0 -2.576837 0.153685 -0.800390 6 6 0 -0.588675 1.049549 -0.497833 7 1 0 -0.178023 0.928777 -1.493095 8 1 0 -1.065785 2.024908 -0.481572 9 6 0 0.588675 1.049549 0.497833 10 1 0 1.065784 2.024908 0.481573 11 1 0 0.178023 0.928777 1.493095 12 6 0 1.662394 -0.001532 0.255427 13 1 0 2.576837 0.153685 0.800390 14 6 0 1.564139 -1.058516 -0.527894 15 1 0 2.373993 -1.756313 -0.623649 16 1 0 0.666888 -1.288066 -1.068975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386928 2.7333381 2.1569219 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 224.4339801920 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= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001424 0.000000 Ang= 0.16 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=4723881. 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) = -231.685999143 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.001416484 0.002643753 -0.001472670 2 1 -0.000174742 -0.000659344 -0.000858557 3 1 0.000475951 -0.001540187 -0.001494559 4 6 -0.003013934 0.000439201 0.002692620 5 1 0.000520593 0.000857147 -0.000879322 6 6 0.000394603 -0.000574781 0.002051547 7 1 0.004356623 0.000796133 0.000814870 8 1 -0.001109701 -0.000916661 -0.000469025 9 6 -0.000116832 -0.001512110 0.001547514 10 1 0.001107041 0.000936666 0.000434528 11 1 -0.004277334 -0.001391867 0.000212535 12 6 0.003267568 -0.002344702 0.000593600 13 1 -0.000674262 0.000297333 -0.001111707 14 6 -0.001749605 -0.000141193 -0.002843185 15 1 0.000118417 0.001082481 0.000128807 16 1 -0.000540871 0.002028130 0.000653005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356623 RMS 0.001617224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388417 RMS 0.002009107 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20707 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54218470D-03 EMin= 2.33597744D-03 Quartic linear search produced a step of 0.03202. Iteration 1 RMS(Cart)= 0.04559825 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00208521 RMS(Int)= 0.00009238 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R2 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R3 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R4 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R5 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R6 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R7 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R8 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R9 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R10 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R11 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R12 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R13 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R14 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R15 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 A1 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A2 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A3 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A4 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A5 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A6 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A7 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A8 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A9 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A10 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A11 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A12 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A13 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A14 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A15 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A16 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A17 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A18 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A19 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A20 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A23 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 0.00293 -0.00021 -0.00078 -0.01072 -0.01146 -0.00852 D2 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D3 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D4 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D5 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D6 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D7 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D8 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18387 D9 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D10 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D11 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D12 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D13 1.39231 0.00351 -0.00157 -0.04684 -0.04835 1.34396 D14 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D15 -2.90705 0.00051 0.00000 -0.05650 -0.05660 -2.96365 D16 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D17 -0.63497 -0.00021 0.00156 -0.06320 -0.06162 -0.69658 D18 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D19 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D20 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D21 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D22 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D23 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D24 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18387 D25 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D26 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D27 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D28 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D29 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.166914 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.800170 -2.912649 -0.257256 2 1 0 4.339301 -3.811401 -0.024184 3 1 0 2.785643 -2.866648 0.086443 4 6 0 4.365219 -1.926216 -0.918922 5 1 0 5.393001 -2.028223 -1.222276 6 6 0 3.716235 -0.622921 -1.345069 7 1 0 4.177140 0.197119 -0.799034 8 1 0 3.960539 -0.463104 -2.391840 9 6 0 2.183298 -0.530110 -1.172942 10 1 0 1.810119 0.278298 -1.795974 11 1 0 1.734596 -1.441835 -1.560858 12 6 0 1.675994 -0.291259 0.236650 13 1 0 0.629250 -0.046788 0.294311 14 6 0 2.377904 -0.333058 1.348274 15 1 0 1.930298 -0.121922 2.301064 16 1 0 3.419887 -0.585327 1.360304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073657 0.000000 3 H 1.072153 1.821716 0.000000 4 C 1.315345 2.086900 2.095288 0.000000 5 H 2.061694 2.392787 3.035460 1.076459 0.000000 6 C 2.536382 3.507043 2.819493 1.517023 2.191232 7 H 3.179038 4.085941 3.479511 2.135017 2.570914 8 H 3.253066 4.118294 3.646819 2.115171 2.422689 9 C 3.021465 4.090826 2.721815 2.602771 3.542453 10 H 4.063263 5.124611 3.792865 3.486781 4.299560 11 H 2.851187 3.841965 2.418345 2.750797 3.720540 12 C 3.409949 4.421836 2.808293 3.352665 4.354498 13 H 4.309538 5.295113 3.555959 4.354498 5.377680 14 C 3.354826 4.222509 2.859641 3.409949 4.309538 15 H 4.222509 4.982201 3.629005 4.421836 5.295113 16 H 2.859641 3.629006 2.688756 2.808293 3.555959 6 7 8 9 10 6 C 0.000000 7 H 1.087682 0.000000 8 H 1.086718 1.737769 0.000000 9 C 1.545360 2.155012 2.156105 0.000000 10 H 2.156105 2.569682 2.351391 1.086718 0.000000 11 H 2.155012 3.038513 2.569682 1.087682 1.737769 12 C 2.602771 2.750797 3.486781 1.517023 2.115171 13 H 3.542453 3.720540 4.299560 2.191232 2.422689 14 C 3.021465 2.851188 4.063263 2.536382 3.253066 15 H 4.090827 3.841965 5.124611 3.507043 4.118294 16 H 2.721815 2.418345 3.792865 2.819493 3.646819 11 12 13 14 15 11 H 0.000000 12 C 2.135017 0.000000 13 H 2.570914 1.076459 0.000000 14 C 3.179038 1.315345 2.061694 0.000000 15 H 4.085941 2.086900 2.392787 1.073657 0.000000 16 H 3.479511 2.095288 3.035460 1.072153 1.821716 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 -1.588038 -1.045216 0.540232 2 1 0 -2.406833 -1.732140 0.642444 3 1 0 -0.720229 -1.251276 1.135175 4 6 0 -1.652989 -0.018017 -0.278778 5 1 0 -2.547379 0.124304 -0.860650 6 6 0 -0.592959 1.045356 -0.495413 7 1 0 -0.201052 0.953764 -1.505895 8 1 0 -1.086218 2.012609 -0.449879 9 6 0 0.592959 1.045356 0.495413 10 1 0 1.086218 2.012609 0.449879 11 1 0 0.201052 0.953764 1.505895 12 6 0 1.652989 -0.018017 0.278778 13 1 0 2.547379 0.124304 0.860651 14 6 0 1.588038 -1.045216 -0.540232 15 1 0 2.406833 -1.732141 -0.642444 16 1 0 0.720229 -1.251276 -1.135175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459900 2.6958888 2.1551487 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 224.1858575273 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= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002488 0.000000 Ang= 0.29 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=4723851. 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) = -231.686991175 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.001576115 -0.001841765 -0.000277895 2 1 0.000636976 0.000438202 0.000259465 3 1 0.000163986 -0.000421925 -0.000583365 4 6 -0.000693784 0.000273822 -0.001684823 5 1 0.000516756 0.000698614 0.000013618 6 6 -0.000267536 0.002144867 0.003621455 7 1 0.000669823 -0.000150928 -0.000570569 8 1 -0.001371333 -0.000401261 -0.000200739 9 6 0.000538620 -0.004181496 -0.000109075 10 1 0.001362835 0.000465121 0.000090604 11 1 -0.000719435 0.000523638 -0.000072203 12 6 0.000475604 0.001365371 -0.001142136 13 1 -0.000557190 -0.000394826 -0.000537524 14 6 0.001652961 0.001264215 0.001273889 15 1 -0.000630700 -0.000485308 -0.000178201 16 1 -0.000201468 0.000703658 0.000097499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181496 RMS 0.001154334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700211 RMS 0.000952423 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7470D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74327399D-04 EMin= 1.94877163D-03 Quartic linear search produced a step of 0.42599. Iteration 1 RMS(Cart)= 0.07413362 RMS(Int)= 0.00271953 Iteration 2 RMS(Cart)= 0.00344555 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R2 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R3 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R4 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R5 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R6 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R7 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R8 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R9 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R10 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R11 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R12 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R13 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R14 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R15 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 A1 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A2 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A3 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A4 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A5 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A6 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A7 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A8 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A9 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A10 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A11 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A12 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A13 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A14 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A15 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A16 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A17 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A18 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A19 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A20 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A23 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D2 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D3 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D4 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D5 1.97799 0.00139 0.04338 0.08042 0.12376 2.10175 D6 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D7 -0.17239 0.00014 0.03526 0.06620 0.10149 -0.07090 D8 -1.18387 0.00115 0.02882 0.11180 0.14059 -1.04329 D9 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D10 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D11 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85792 D12 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D13 1.34396 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D14 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D15 -2.96365 -0.00025 -0.02411 -0.02556 -0.04979 -3.01344 D16 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D17 -0.69658 0.00017 -0.02625 -0.03191 -0.05810 -0.75468 D18 1.31148 -0.00004 -0.02518 -0.02873 -0.05394 1.25753 D19 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85792 D20 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D21 -0.17239 0.00014 0.03526 0.06620 0.10149 -0.07090 D22 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D23 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D24 -1.18387 0.00115 0.02882 0.11180 0.14059 -1.04329 D25 1.97799 0.00139 0.04338 0.08042 0.12376 2.10175 D26 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D27 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D28 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D29 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.288994 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.773417 -2.953378 -0.316725 2 1 0 4.321211 -3.837905 -0.051546 3 1 0 2.736805 -2.939517 -0.044698 4 6 0 4.362885 -1.930916 -0.897897 5 1 0 5.418515 -1.985839 -1.104442 6 6 0 3.715358 -0.633093 -1.335220 7 1 0 4.196232 0.195242 -0.815846 8 1 0 3.942634 -0.502803 -2.389740 9 6 0 2.185978 -0.533486 -1.159427 10 1 0 1.830755 0.297488 -1.762703 11 1 0 1.713865 -1.427645 -1.565281 12 6 0 1.681039 -0.306925 0.250748 13 1 0 0.614688 -0.171452 0.318376 14 6 0 2.400297 -0.259567 1.351242 15 1 0 1.946847 -0.083849 2.308474 16 1 0 3.458068 -0.432398 1.353374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073679 0.000000 3 H 1.071800 1.821399 0.000000 4 C 1.315546 2.086781 2.095080 0.000000 5 H 2.064698 2.396417 3.037124 1.077047 0.000000 6 C 2.534645 3.505096 2.818262 1.514889 2.187218 7 H 3.215852 4.106830 3.542783 2.134257 2.516818 8 H 3.214241 4.090646 3.590379 2.107538 2.455527 9 C 3.014297 4.087274 2.708323 2.600026 3.544241 10 H 4.053754 5.121710 3.775005 3.482149 4.303360 11 H 2.851054 3.859923 2.375781 2.777768 3.774703 12 C 3.421080 4.419244 2.851749 3.339017 4.315555 13 H 4.256763 5.226666 3.506763 4.315555 5.328523 14 C 3.453142 4.296770 3.040397 3.421080 4.256763 15 H 4.296770 5.029935 3.783688 4.419244 5.226666 16 H 3.040397 3.783688 2.959809 2.851749 3.506763 6 7 8 9 10 6 C 0.000000 7 H 1.089554 0.000000 8 H 1.086574 1.740323 0.000000 9 C 1.542669 2.165691 2.144866 0.000000 10 H 2.144866 2.549995 2.343859 1.086574 0.000000 11 H 2.165691 3.059014 2.549995 1.089554 1.740323 12 C 2.600026 2.777768 3.482149 1.514889 2.107538 13 H 3.544241 3.774703 4.303360 2.187218 2.455527 14 C 3.014297 2.851054 4.053754 2.534645 3.214241 15 H 4.087274 3.859923 5.121710 3.505096 4.090646 16 H 2.708323 2.375780 3.775005 2.818262 3.590378 11 12 13 14 15 11 H 0.000000 12 C 2.134257 0.000000 13 H 2.516818 1.077047 0.000000 14 C 3.215852 1.315546 2.064698 0.000000 15 H 4.106830 2.086781 2.396417 1.073679 0.000000 16 H 3.542783 2.095080 3.037124 1.071800 1.821399 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 -1.630347 -1.012237 0.568344 2 1 0 -2.435196 -1.720333 0.628397 3 1 0 -0.809450 -1.171047 1.238914 4 6 0 -1.639374 -0.038112 -0.315772 5 1 0 -2.471615 0.042357 -0.994690 6 6 0 -0.583846 1.032073 -0.504064 7 1 0 -0.189699 0.966315 -1.517697 8 1 0 -1.087705 1.992370 -0.436254 9 6 0 0.583846 1.032073 0.504064 10 1 0 1.087705 1.992370 0.436254 11 1 0 0.189699 0.966315 1.517697 12 6 0 1.639374 -0.038112 0.315772 13 1 0 2.471615 0.042357 0.994690 14 6 0 1.630347 -1.012237 -0.568344 15 1 0 2.435196 -1.720333 -0.628397 16 1 0 0.809451 -1.171046 -1.238914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673081 2.6366685 2.1658583 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 223.9451719005 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.007089 0.000000 Ang= -0.81 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=4723767. 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) = -231.687546299 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.000009713 0.000026249 0.001805947 2 1 0.000183732 0.000033078 -0.000556370 3 1 -0.000429082 -0.000659908 -0.001237113 4 6 0.000042102 0.000269407 0.001014642 5 1 -0.000139664 -0.000343582 -0.000907414 6 6 -0.000122842 0.000574025 0.001418012 7 1 -0.001345487 -0.001157238 -0.001083039 8 1 -0.000291297 0.000737208 -0.000593606 9 6 0.000246553 -0.001503470 0.000184882 10 1 0.000171280 0.000164461 -0.000961409 11 1 0.001286162 0.001602965 0.000314338 12 6 0.000056996 -0.001013902 0.000269358 13 1 0.000056978 0.000964790 -0.000163932 14 6 0.000215578 -0.001572868 0.000861334 15 1 -0.000248291 0.000451968 -0.000280138 16 1 0.000326994 0.001426816 -0.000085493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805947 RMS 0.000803120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044598 RMS 0.000670000 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08770901D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625511 RMS(Int)= 0.00035126 Iteration 2 RMS(Cart)= 0.00050200 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R2 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R3 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R4 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R5 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R6 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R7 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R8 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R9 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R10 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R11 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R12 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R13 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R14 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R15 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 A1 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A2 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A3 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A4 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A5 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A6 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A7 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A8 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A9 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A10 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A11 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A12 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A13 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A14 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A15 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A16 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A17 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A18 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A19 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A20 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A23 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D2 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D3 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D4 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D5 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D6 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D7 -0.07090 0.00059 0.00136 0.03685 0.03821 -0.03269 D8 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D9 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D10 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D11 -2.85792 0.00063 -0.00054 -0.00875 -0.00929 -2.86721 D12 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D13 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D14 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D15 -3.01344 -0.00035 -0.00067 -0.02085 -0.02151 -3.03495 D16 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D17 -0.75468 0.00072 -0.00078 -0.00485 -0.00564 -0.76032 D18 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D19 -2.85792 0.00063 -0.00054 -0.00875 -0.00929 -2.86721 D20 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D21 -0.07090 0.00059 0.00136 0.03685 0.03821 -0.03269 D22 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D23 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D24 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D25 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D26 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D27 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D28 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D29 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.119350 0.001800 NO RMS Displacement 0.026222 0.001200 NO Predicted change in Energy=-1.410469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.769344 -2.968412 -0.331675 2 1 0 4.320284 -3.853235 -0.074308 3 1 0 2.723331 -2.976173 -0.095584 4 6 0 4.361981 -1.932702 -0.884006 5 1 0 5.420902 -1.978672 -1.077299 6 6 0 3.713485 -0.637942 -1.328620 7 1 0 4.192236 0.194913 -0.819323 8 1 0 3.935320 -0.510233 -2.386023 9 6 0 2.188916 -0.536645 -1.152218 10 1 0 1.838927 0.298470 -1.755303 11 1 0 1.717447 -1.424211 -1.567160 12 6 0 1.683652 -0.317975 0.258996 13 1 0 0.614966 -0.198639 0.325762 14 6 0 2.403617 -0.238877 1.356437 15 1 0 1.946170 -0.056470 2.310457 16 1 0 3.468015 -0.369241 1.358557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073631 0.000000 3 H 1.072354 1.822073 0.000000 4 C 1.314908 2.084657 2.096572 0.000000 5 H 2.064748 2.394020 3.039023 1.077399 0.000000 6 C 2.535373 3.504228 2.822784 1.514805 2.185405 7 H 3.228509 4.118124 3.568931 2.135356 2.510109 8 H 3.207888 4.082632 3.577134 2.112230 2.464960 9 C 3.014057 4.087100 2.711710 2.596753 3.539885 10 H 4.052870 5.120501 3.776258 3.478950 4.298327 11 H 2.849783 3.860508 2.363456 2.778277 3.776634 12 C 3.424007 4.422780 2.876226 3.329751 4.302399 13 H 4.248996 5.219723 3.512468 4.302399 5.313579 14 C 3.487879 4.334078 3.115024 3.424007 4.248996 15 H 4.334078 5.073357 3.862341 4.422780 5.219723 16 H 3.115024 3.862341 3.076553 2.876226 3.512468 6 7 8 9 10 6 C 0.000000 7 H 1.087306 0.000000 8 H 1.087944 1.737177 0.000000 9 C 1.538079 2.158538 2.138433 0.000000 10 H 2.138433 2.534729 2.333810 1.087944 0.000000 11 H 2.158538 3.050476 2.534729 1.087306 1.737177 12 C 2.596753 2.778277 3.478950 1.514805 2.112230 13 H 3.539885 3.776635 4.298327 2.185405 2.464960 14 C 3.014057 2.849783 4.052870 2.535373 3.207887 15 H 4.087100 3.860508 5.120501 3.504228 4.082632 16 H 2.711710 2.363456 3.776258 2.822784 3.577134 11 12 13 14 15 11 H 0.000000 12 C 2.135356 0.000000 13 H 2.510109 1.077399 0.000000 14 C 3.228509 1.314908 2.064748 0.000000 15 H 4.118124 2.084657 2.394020 1.073631 0.000000 16 H 3.568931 2.096572 3.039023 1.072354 1.822073 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 -1.647870 -1.003288 0.570831 2 1 0 -2.458701 -1.704998 0.624118 3 1 0 -0.854576 -1.141274 1.279059 4 6 0 -1.631399 -0.047638 -0.332189 5 1 0 -2.449009 0.025654 -1.029993 6 6 0 -0.578527 1.027372 -0.506684 7 1 0 -0.175599 0.972716 -1.515096 8 1 0 -1.082080 1.989228 -0.436774 9 6 0 0.578527 1.027372 0.506684 10 1 0 1.082080 1.989228 0.436774 11 1 0 0.175598 0.972716 1.515096 12 6 0 1.631399 -0.047638 0.332189 13 1 0 2.449009 0.025654 1.029993 14 6 0 1.647870 -1.003288 -0.570831 15 1 0 2.458702 -1.704997 -0.624119 16 1 0 0.854576 -1.141274 -1.279060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773302 2.6170463 2.1674092 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 223.8893317146 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003633 0.000000 Ang= 0.42 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=4723737. 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) = -231.687692114 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000824172 -0.000985767 0.000773407 2 1 0.000084929 0.000101422 0.000036165 3 1 0.000237695 -0.000070234 -0.000342839 4 6 0.000698942 0.001021249 -0.001092608 5 1 -0.000162164 -0.000242109 0.000104927 6 6 0.000670285 0.000491490 0.000196815 7 1 -0.000237760 -0.000391755 -0.000064834 8 1 0.000249907 -0.000140421 0.000208261 9 6 -0.000674477 -0.000460004 -0.000251117 10 1 -0.000214374 -0.000126541 0.000252143 11 1 0.000254318 0.000267357 0.000279371 12 6 -0.000886500 0.000387832 -0.001337519 13 1 0.000188938 0.000040968 0.000241967 14 6 0.000971549 -0.000121362 0.001136008 15 1 -0.000086781 -0.000087536 -0.000060138 16 1 -0.000270335 0.000315410 -0.000080008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337519 RMS 0.000513868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173995 RMS 0.000294765 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7678D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42036 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35263431D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03726 0.03292 -0.07018 Iteration 1 RMS(Cart)= 0.01472428 RMS(Int)= 0.00007663 Iteration 2 RMS(Cart)= 0.00011015 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R2 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R3 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R4 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R5 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R6 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R7 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R8 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R9 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R10 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R11 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R12 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R13 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R14 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R15 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 A1 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A2 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A3 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A4 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A5 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A6 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A7 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A8 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A9 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A10 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A11 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A12 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A13 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A14 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A15 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A16 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A17 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A18 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A19 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A20 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A23 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 -0.00228 0.00007 0.00031 -0.00129 -0.00098 -0.00326 D2 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D3 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D4 -0.04776 0.00025 -0.00087 0.00520 0.00432 -0.04344 D5 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D6 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D7 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D8 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D9 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D10 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D11 -2.86721 0.00014 -0.00315 0.01023 0.00708 -2.86014 D12 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D13 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D14 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D15 -3.03495 0.00020 -0.00430 0.01748 0.01318 -3.02177 D16 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D17 -0.76032 -0.00009 -0.00429 0.01080 0.00651 -0.75381 D18 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D19 -2.86721 0.00014 -0.00315 0.01023 0.00708 -2.86014 D20 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D21 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D22 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D23 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D24 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D25 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D26 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D27 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D28 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00325 D29 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.059201 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764357 -2.975605 -0.344262 2 1 0 4.314531 -3.860689 -0.086613 3 1 0 2.715199 -2.987365 -0.124751 4 6 0 4.362806 -1.934067 -0.882082 5 1 0 5.424083 -1.977621 -1.060803 6 6 0 3.714718 -0.637590 -1.323904 7 1 0 4.190244 0.192007 -0.808503 8 1 0 3.942002 -0.506039 -2.379443 9 6 0 2.188213 -0.540977 -1.150069 10 1 0 1.832780 0.290248 -1.754933 11 1 0 1.720861 -1.431977 -1.559576 12 6 0 1.683146 -0.319012 0.261213 13 1 0 0.613640 -0.213629 0.333304 14 6 0 2.407591 -0.224079 1.355909 15 1 0 1.950955 -0.041735 2.310205 16 1 0 3.473467 -0.337913 1.352996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073521 0.000000 3 H 1.071941 1.822639 0.000000 4 C 1.316128 2.084939 2.097045 0.000000 5 H 2.064967 2.392925 3.038721 1.077100 0.000000 6 C 2.535444 3.504144 2.821072 1.515281 2.187883 7 H 3.229654 4.118363 3.570950 2.134335 2.508646 8 H 3.205039 4.080382 3.570107 2.111500 2.470006 9 C 3.010144 4.083215 2.704404 2.596415 3.541577 10 H 4.048058 5.115921 3.765488 3.480011 4.303777 11 H 2.834723 3.846477 2.338090 2.773260 3.776289 12 C 3.428633 4.425906 2.886903 3.331082 4.300386 13 H 4.244364 5.212865 3.509982 4.300386 5.309949 14 C 3.507462 4.352266 3.150036 3.428633 4.244364 15 H 4.352266 5.090740 3.897411 4.425906 5.212865 16 H 3.150035 3.897411 3.127028 2.886903 3.509982 6 7 8 9 10 6 C 0.000000 7 H 1.086275 0.000000 8 H 1.087717 1.736879 0.000000 9 C 1.539406 2.159180 2.142045 0.000000 10 H 2.142045 2.542246 2.339424 1.087717 0.000000 11 H 2.159180 3.049473 2.542246 1.086275 1.736879 12 C 2.596415 2.773260 3.480011 1.515281 2.111500 13 H 3.541577 3.776289 4.303777 2.187883 2.470006 14 C 3.010144 2.834723 4.048058 2.535444 3.205039 15 H 4.083215 3.846477 5.115921 3.504144 4.080382 16 H 2.704404 2.338090 3.765488 2.821072 3.570107 11 12 13 14 15 11 H 0.000000 12 C 2.134335 0.000000 13 H 2.508646 1.077100 0.000000 14 C 3.229654 1.316128 2.064967 0.000000 15 H 4.118363 2.084939 2.392925 1.073521 0.000000 16 H 3.570950 2.097045 3.038721 1.071941 1.822639 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 -1.656863 -0.995956 0.574785 2 1 0 -2.467471 -1.697989 0.624897 3 1 0 -0.874123 -1.121424 1.296335 4 6 0 -1.630423 -0.050303 -0.340219 5 1 0 -2.438810 0.011464 -1.049331 6 6 0 -0.574797 1.023129 -0.511909 7 1 0 -0.164485 0.961789 -1.515839 8 1 0 -1.079155 1.984937 -0.451276 9 6 0 0.574797 1.023129 0.511909 10 1 0 1.079155 1.984937 0.451276 11 1 0 0.164485 0.961789 1.515839 12 6 0 1.630423 -0.050303 0.340219 13 1 0 2.438810 0.011464 1.049331 14 6 0 1.656863 -0.995956 -0.574785 15 1 0 2.467471 -1.697989 -0.624897 16 1 0 0.874123 -1.121424 -1.296335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884446 2.6017257 2.1693021 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 223.8080803236 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001783 0.000000 Ang= 0.20 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=4723737. 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) = -231.687712156 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000357056 0.000324533 -0.000247882 2 1 -0.000036740 -0.000013722 0.000131603 3 1 0.000050592 -0.000145986 -0.000015510 4 6 -0.000649116 -0.000246402 0.000061367 5 1 -0.000024033 0.000003543 -0.000055967 6 6 0.000204429 -0.000250116 0.000064289 7 1 -0.000000823 0.000194784 0.000020663 8 1 -0.000074455 0.000102958 0.000037165 9 6 -0.000178541 0.000055634 0.000271130 10 1 0.000071204 -0.000078523 -0.000079310 11 1 -0.000009799 -0.000114994 -0.000158267 12 6 0.000666843 0.000113215 0.000168325 13 1 0.000017147 0.000048194 -0.000033256 14 6 -0.000404038 0.000028392 -0.000360832 15 1 0.000052465 -0.000104396 0.000072130 16 1 -0.000042191 0.000082886 0.000124352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666843 RMS 0.000203219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488700 RMS 0.000139791 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3380D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24394 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81569559D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86111 0.18754 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217701 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R2 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R3 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R4 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R5 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R6 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R7 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R8 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R9 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R10 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R11 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R12 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R13 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R14 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R15 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 A1 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A2 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A3 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A4 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A5 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A6 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A7 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A8 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A9 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A10 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A11 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A12 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A13 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A14 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A15 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A16 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A17 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A18 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A19 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A20 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A23 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 D2 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D3 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D4 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D5 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D6 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D7 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D8 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01581 D9 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D10 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D11 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D12 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D13 1.31672 0.00011 -0.00211 0.00511 0.00300 1.31972 D14 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D15 -3.02177 -0.00011 -0.00383 0.00438 0.00055 -3.02122 D16 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D17 -0.75381 0.00011 -0.00229 0.00536 0.00308 -0.75074 D18 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D19 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D20 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D21 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D22 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D23 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D24 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01581 D25 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D26 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D27 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D28 -0.00325 0.00009 0.00037 0.00175 0.00212 -0.00113 D29 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.007002 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.765429 -2.976653 -0.344592 2 1 0 4.316977 -3.860658 -0.086039 3 1 0 2.716473 -2.990688 -0.124246 4 6 0 4.361772 -1.934984 -0.883777 5 1 0 5.422724 -1.978276 -1.064508 6 6 0 3.714535 -0.637969 -1.323580 7 1 0 4.190210 0.191579 -0.807879 8 1 0 3.941315 -0.504850 -2.379062 9 6 0 2.188458 -0.541056 -1.149604 10 1 0 1.833426 0.289370 -1.755852 11 1 0 1.720994 -1.432300 -1.558904 12 6 0 1.684037 -0.317021 0.261056 13 1 0 0.614605 -0.210010 0.331898 14 6 0 2.406561 -0.223342 1.356776 15 1 0 1.948594 -0.042409 2.310741 16 1 0 3.472483 -0.336776 1.356262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073554 0.000000 3 H 1.071941 1.822065 0.000000 4 C 1.315834 2.084853 2.097238 0.000000 5 H 2.064379 2.392371 3.038563 1.077105 0.000000 6 C 2.535834 3.504307 2.823087 1.514791 2.186653 7 H 3.229980 4.117978 3.572965 2.134822 2.508629 8 H 3.206215 4.081730 3.572650 2.111385 2.468524 9 C 3.011149 4.084302 2.707556 2.595573 3.540243 10 H 4.048605 5.116545 3.768381 3.478621 4.301539 11 H 2.835365 3.847776 2.340469 2.771678 3.774297 12 C 3.431129 4.428342 2.891864 3.331473 4.300543 13 H 4.247310 5.216269 3.515407 4.300543 5.309870 14 C 3.510256 4.354477 3.153994 3.431129 4.247310 15 H 4.354477 5.092428 3.900147 4.428342 5.216269 16 H 3.153994 3.900147 3.131566 2.891864 3.515407 6 7 8 9 10 6 C 0.000000 7 H 1.086446 0.000000 8 H 1.087746 1.736542 0.000000 9 C 1.539016 2.158829 2.141352 0.000000 10 H 2.141352 2.542174 2.337172 1.087746 0.000000 11 H 2.158829 3.049270 2.542174 1.086446 1.736542 12 C 2.595573 2.771678 3.478621 1.514791 2.111385 13 H 3.540243 3.774297 4.301539 2.186653 2.468524 14 C 3.011149 2.835365 4.048605 2.535834 3.206215 15 H 4.084302 3.847776 5.116545 3.504307 4.081730 16 H 2.707556 2.340469 3.768381 2.823087 3.572650 11 12 13 14 15 11 H 0.000000 12 C 2.134822 0.000000 13 H 2.508629 1.077105 0.000000 14 C 3.229980 1.315834 2.064379 0.000000 15 H 4.117978 2.084853 2.392371 1.073554 0.000000 16 H 3.572965 2.097238 3.038563 1.071941 1.822065 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 -1.658776 -0.996334 0.573530 2 1 0 -2.469293 -1.698699 0.621126 3 1 0 -0.877759 -1.123674 1.296617 4 6 0 -1.630757 -0.049296 -0.339572 5 1 0 -2.439085 0.014358 -1.048593 6 6 0 -0.574410 1.022606 -0.512051 7 1 0 -0.163385 0.960972 -1.515855 8 1 0 -1.077477 1.985183 -0.452368 9 6 0 0.574410 1.022606 0.512051 10 1 0 1.077477 1.985183 0.452368 11 1 0 0.163385 0.960972 1.515855 12 6 0 1.630757 -0.049296 0.339572 13 1 0 2.439085 0.014358 1.048592 14 6 0 1.658776 -0.996334 -0.573530 15 1 0 2.469293 -1.698698 -0.621126 16 1 0 0.877759 -1.123674 -1.296617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910306 2.5998156 2.1674656 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 223.7991378821 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000030674 0.000001751 -0.000069165 2 1 -0.000000121 -0.000011838 -0.000021683 3 1 0.000019820 -0.000000512 0.000047473 4 6 -0.000035368 0.000022689 0.000060939 5 1 0.000030000 -0.000027949 0.000031253 6 6 0.000090044 -0.000088016 -0.000212352 7 1 0.000022310 -0.000005688 0.000074755 8 1 -0.000018011 0.000034173 0.000034310 9 6 -0.000107797 0.000221388 -0.000017672 10 1 0.000019518 -0.000045496 -0.000014780 11 1 -0.000013134 -0.000063241 0.000044117 12 6 0.000040550 -0.000061605 0.000006194 13 1 -0.000024276 -0.000015063 0.000042918 14 6 -0.000038472 0.000056857 -0.000031886 15 1 -0.000001585 0.000024642 -0.000000412 16 1 -0.000014151 -0.000042092 0.000025990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221388 RMS 0.000060158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149081 RMS 0.000040204 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1496D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05130 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31887 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38523 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50277666D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202238 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R2 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R3 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R4 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R5 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R6 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R7 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R8 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R9 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R10 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R11 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R12 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R13 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R14 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R15 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 A1 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A2 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A3 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A4 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A5 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A6 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A7 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A8 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A9 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A10 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A11 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A12 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A13 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A14 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A15 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A16 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A17 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A18 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A19 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A20 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A23 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D2 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D3 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D4 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D5 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D6 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D7 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D8 -1.01581 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D9 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D10 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D11 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D12 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D13 1.31972 0.00000 0.00029 0.00250 0.00278 1.32251 D14 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D15 -3.02122 0.00003 0.00054 0.00385 0.00439 -3.01683 D16 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D17 -0.75074 0.00004 0.00031 0.00392 0.00423 -0.74650 D18 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D19 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D20 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D21 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D22 0.98233 -0.00001 -0.00011 -0.00200 -0.00211 0.98022 D23 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D24 -1.01581 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D25 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D26 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D27 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D28 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D29 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006057 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.697600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.766059 -2.977657 -0.345915 2 1 0 4.317801 -3.862027 -0.089022 3 1 0 2.717510 -2.991655 -0.123694 4 6 0 4.361981 -1.935497 -0.884695 5 1 0 5.422745 -1.979172 -1.066552 6 6 0 3.714678 -0.637948 -1.322920 7 1 0 4.189793 0.190663 -0.805108 8 1 0 3.941832 -0.502558 -2.377947 9 6 0 2.188390 -0.541646 -1.149283 10 1 0 1.832889 0.287228 -1.757227 11 1 0 1.721787 -1.434209 -1.556803 12 6 0 1.683759 -0.315986 0.261072 13 1 0 0.614408 -0.207798 0.331673 14 6 0 2.405851 -0.221741 1.357068 15 1 0 1.947526 -0.039204 2.310556 16 1 0 3.471584 -0.336839 1.357486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073555 0.000000 3 H 1.071930 1.821999 0.000000 4 C 1.315867 2.084842 2.097350 0.000000 5 H 2.064194 2.391988 3.038486 1.077126 0.000000 6 C 2.536025 3.504418 2.823548 1.514819 2.186802 7 H 3.229344 4.117458 3.571987 2.134605 2.509325 8 H 3.207205 4.082469 3.574384 2.111785 2.468450 9 C 3.011410 4.084540 2.708199 2.595636 3.540392 10 H 4.048262 5.116054 3.768562 3.478236 4.301241 11 H 2.833289 3.845512 2.338995 2.770134 3.772853 12 C 3.433498 4.431157 2.894113 3.332938 4.302185 13 H 4.250194 5.219721 3.518558 4.302185 5.311582 14 C 3.513601 4.358717 3.156297 3.433498 4.250194 15 H 4.358717 5.098054 3.903257 4.431157 5.219721 16 H 3.156297 3.903257 3.132183 2.894113 3.518558 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.087662 1.736624 0.000000 9 C 1.539149 2.158784 2.141425 0.000000 10 H 2.141425 2.543787 2.335958 1.087662 0.000000 11 H 2.158784 3.048985 2.543787 1.086490 1.736624 12 C 2.595636 2.770134 3.478236 1.514819 2.111785 13 H 3.540392 3.772853 4.301241 2.186802 2.468450 14 C 3.011410 2.833289 4.048262 2.536025 3.207205 15 H 4.084540 3.845512 5.116054 3.504418 4.082469 16 H 2.708199 2.338995 3.768562 2.823548 3.574384 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 4.117458 2.084842 2.391988 1.073555 0.000000 16 H 3.571987 2.097350 3.038486 1.071930 1.821999 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 -1.660647 -0.995856 0.573236 2 1 0 -2.472227 -1.696983 0.620994 3 1 0 -0.879461 -1.124823 1.295836 4 6 0 -1.631426 -0.048893 -0.339953 5 1 0 -2.439982 0.015553 -1.048672 6 6 0 -0.573968 1.021918 -0.512645 7 1 0 -0.161789 0.958030 -1.515883 8 1 0 -1.075714 1.985213 -0.454988 9 6 0 0.573968 1.021918 0.512645 10 1 0 1.075714 1.985213 0.454988 11 1 0 0.161789 0.958030 1.515883 12 6 0 1.631426 -0.048893 0.339953 13 1 0 2.439982 0.015553 1.048672 14 6 0 1.660647 -0.995856 -0.573236 15 1 0 2.472227 -1.696983 -0.620994 16 1 0 0.879461 -1.124823 -1.295836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 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 223.7730927002 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000218 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000039920 0.000067648 0.000000017 2 1 0.000005034 -0.000003249 -0.000006783 3 1 -0.000010966 -0.000003967 -0.000000305 4 6 -0.000034393 -0.000054067 -0.000026684 5 1 0.000016857 0.000004969 0.000012691 6 6 0.000047592 -0.000021486 -0.000018328 7 1 0.000020464 0.000004490 0.000009317 8 1 0.000023895 -0.000018657 0.000007608 9 6 -0.000047844 0.000023390 0.000015055 10 1 -0.000021563 0.000001143 0.000022596 11 1 -0.000019511 -0.000011655 0.000003042 12 6 0.000034623 0.000052315 0.000029684 13 1 -0.000015579 -0.000014564 0.000003864 14 6 -0.000044076 -0.000036439 -0.000053851 15 1 -0.000005552 0.000007150 0.000000061 16 1 0.000011099 0.000002978 0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067648 RMS 0.000026014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111556 RMS 0.000022002 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354222 trying DSYEV. Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94066851D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037425 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R2 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R3 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R4 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R5 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R6 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R7 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R8 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R9 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R10 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R11 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R12 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R13 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 A1 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A2 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A3 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A4 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A5 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A6 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A7 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A8 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A9 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A10 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A11 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A12 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A13 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A14 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A15 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A16 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A17 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A18 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A19 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A20 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A23 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D2 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D3 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D4 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D5 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D6 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D7 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D8 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D9 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D10 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D11 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D12 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D13 1.32251 0.00000 0.00006 -0.00006 0.00000 1.32251 D14 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D15 -3.01683 0.00001 0.00000 0.00021 0.00021 -3.01662 D16 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D17 -0.74650 -0.00001 -0.00012 0.00017 0.00005 -0.74646 D18 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D19 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D20 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D21 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D22 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D23 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D24 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D25 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D26 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D27 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D28 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D29 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.535809D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2548 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1751 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5626 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8822 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1088 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9985 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1794 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3371 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4042 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3997 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9834 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9834 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3997 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4042 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0235 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3371 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1794 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9985 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1751 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5626 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0685 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6773 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.898 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3561 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8611 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6355 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5644 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.341 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1624 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2335 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4988 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.774 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1885 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8515 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7715 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1885 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4988 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2335 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5644 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1624 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6355 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.341 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8611 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6773 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.3561 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0685 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.766059 -2.977657 -0.345915 2 1 0 4.317801 -3.862027 -0.089022 3 1 0 2.717510 -2.991655 -0.123694 4 6 0 4.361981 -1.935497 -0.884695 5 1 0 5.422745 -1.979172 -1.066552 6 6 0 3.714678 -0.637948 -1.322920 7 1 0 4.189793 0.190663 -0.805108 8 1 0 3.941832 -0.502558 -2.377947 9 6 0 2.188390 -0.541646 -1.149283 10 1 0 1.832889 0.287228 -1.757227 11 1 0 1.721787 -1.434209 -1.556803 12 6 0 1.683759 -0.315986 0.261072 13 1 0 0.614408 -0.207798 0.331673 14 6 0 2.405851 -0.221741 1.357068 15 1 0 1.947526 -0.039204 2.310556 16 1 0 3.471584 -0.336839 1.357486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073555 0.000000 3 H 1.071930 1.821999 0.000000 4 C 1.315867 2.084842 2.097350 0.000000 5 H 2.064194 2.391988 3.038486 1.077126 0.000000 6 C 2.536025 3.504418 2.823548 1.514819 2.186802 7 H 3.229344 4.117458 3.571987 2.134605 2.509325 8 H 3.207205 4.082469 3.574384 2.111785 2.468450 9 C 3.011410 4.084540 2.708199 2.595636 3.540392 10 H 4.048262 5.116054 3.768562 3.478236 4.301241 11 H 2.833289 3.845512 2.338995 2.770134 3.772853 12 C 3.433498 4.431157 2.894113 3.332938 4.302185 13 H 4.250194 5.219721 3.518558 4.302185 5.311582 14 C 3.513601 4.358717 3.156297 3.433498 4.250194 15 H 4.358717 5.098054 3.903257 4.431157 5.219721 16 H 3.156297 3.903257 3.132183 2.894113 3.518558 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.087662 1.736624 0.000000 9 C 1.539149 2.158784 2.141425 0.000000 10 H 2.141425 2.543787 2.335958 1.087662 0.000000 11 H 2.158784 3.048985 2.543787 1.086490 1.736624 12 C 2.595636 2.770134 3.478236 1.514819 2.111785 13 H 3.540392 3.772853 4.301241 2.186802 2.468450 14 C 3.011410 2.833289 4.048262 2.536025 3.207205 15 H 4.084540 3.845512 5.116054 3.504418 4.082469 16 H 2.708199 2.338995 3.768562 2.823548 3.574384 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 4.117458 2.084842 2.391988 1.073555 0.000000 16 H 3.571987 2.097350 3.038486 1.071930 1.821999 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 -1.660647 -0.995856 0.573236 2 1 0 -2.472227 -1.696983 0.620994 3 1 0 -0.879461 -1.124823 1.295836 4 6 0 -1.631426 -0.048893 -0.339953 5 1 0 -2.439982 0.015553 -1.048672 6 6 0 -0.573968 1.021918 -0.512645 7 1 0 -0.161789 0.958030 -1.515883 8 1 0 -1.075714 1.985213 -0.454988 9 6 0 0.573968 1.021918 0.512645 10 1 0 1.075714 1.985213 0.454988 11 1 0 0.161789 0.958030 1.515883 12 6 0 1.631426 -0.048893 0.339953 13 1 0 2.439982 0.015553 1.048672 14 6 0 1.660647 -0.995856 -0.573236 15 1 0 2.472227 -1.696983 -0.620994 16 1 0 0.879461 -1.124823 -1.295836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202859 0.397001 0.396640 0.548284 -0.044973 -0.069816 2 H 0.397001 0.468710 -0.021470 -0.052350 -0.002727 0.002537 3 H 0.396640 -0.021470 0.455065 -0.049626 0.002265 -0.002900 4 C 0.548284 -0.052350 -0.049626 5.255862 0.403811 0.268280 5 H -0.044973 -0.002727 0.002265 0.403811 0.465880 -0.042417 6 C -0.069816 0.002537 -0.002900 0.268280 -0.042417 5.429769 7 H 0.000876 -0.000053 0.000042 -0.048593 -0.000361 0.382916 8 H 0.001054 -0.000058 0.000025 -0.050645 -0.000821 0.390280 9 C -0.003172 0.000014 -0.001321 -0.072174 0.002274 0.257304 10 H -0.000034 0.000000 0.000093 0.003276 -0.000028 -0.041988 11 H 0.002151 -0.000044 0.000036 -0.002282 0.000023 -0.042191 12 C -0.001534 0.000007 0.001306 0.003953 -0.000068 -0.072174 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002274 14 C -0.002597 0.000034 0.001269 -0.001534 0.000024 -0.003172 15 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 16 H 0.001269 0.000010 0.000022 0.001306 0.000027 -0.001321 7 8 9 10 11 12 1 C 0.000876 0.001054 -0.003172 -0.000034 0.002151 -0.001534 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 3 H 0.000042 0.000025 -0.001321 0.000093 0.000036 0.001306 4 C -0.048593 -0.050645 -0.072174 0.003276 -0.002282 0.003953 5 H -0.000361 -0.000821 0.002274 -0.000028 0.000023 -0.000068 6 C 0.382916 0.390280 0.257304 -0.041988 -0.042191 -0.072174 7 H 0.509656 -0.028477 -0.042191 -0.001064 0.003381 -0.002282 8 H -0.028477 0.506690 -0.041988 -0.003295 -0.001064 0.003276 9 C -0.042191 -0.041988 5.429769 0.390280 0.382916 0.268280 10 H -0.001064 -0.003295 0.390280 0.506690 -0.028477 -0.050645 11 H 0.003381 -0.001064 0.382916 -0.028477 0.509656 -0.048593 12 C -0.002282 0.003276 0.268280 -0.050645 -0.048593 5.255862 13 H 0.000023 -0.000028 -0.042417 -0.000821 -0.000361 0.403811 14 C 0.002151 -0.000034 -0.069816 0.001054 0.000876 0.548284 15 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052350 16 H 0.000036 0.000093 -0.002900 0.000025 0.000042 -0.049626 13 14 15 16 1 C 0.000024 -0.002597 0.000034 0.001269 2 H 0.000000 0.000034 0.000000 0.000010 3 H 0.000027 0.001269 0.000010 0.000022 4 C -0.000068 -0.001534 0.000007 0.001306 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002274 -0.003172 0.000014 -0.001321 7 H 0.000023 0.002151 -0.000044 0.000036 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042417 -0.069816 0.002537 -0.002900 10 H -0.000821 0.001054 -0.000058 0.000025 11 H -0.000361 0.000876 -0.000053 0.000042 12 C 0.403811 0.548284 -0.052350 -0.049626 13 H 0.465880 -0.044973 -0.002727 0.002265 14 C -0.044973 5.202859 0.397001 0.396640 15 H -0.002727 0.397001 0.468710 -0.021470 16 H 0.002265 0.396640 -0.021470 0.455065 Mulliken charges: 1 1 C -0.428067 2 H 0.208387 3 H 0.218517 4 C -0.207508 5 H 0.217092 6 C -0.457396 7 H 0.223983 8 H 0.224993 9 C -0.457396 10 H 0.224993 11 H 0.223983 12 C -0.207508 13 H 0.217092 14 C -0.428067 15 H 0.208387 16 H 0.218517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001163 4 C 0.009583 6 C -0.008420 9 C -0.008420 12 C 0.009583 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= 3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= 19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0524 ZZZY= 0.0000 XXYY= -117.4352 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= -4.3252 ZZXY= 0.0000 N-N= 2.237730927002D+02 E-N=-9.858041598306D+02 KE= 2.312702643737D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP84|FOpt|RHF|3-21G|C6H10|YQ711|27-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,3.76 6059393,-2.9776573175,-0.3459148151|H,4.3178006493,-3.8620265641,-0.08 90224147|H,2.7175098692,-2.9916545563,-0.1236943799|C,4.3619812177,-1. 9354965321,-0.8846950932|H,5.4227449938,-1.9791723821,-1.0665523324|C, 3.714677896,-0.6379475815,-1.3229204563|H,4.1897928946,0.1906634245,-0 .8051078328|H,3.9418324863,-0.5025581177,-2.3779465398|C,2.1883900783, -0.5416458025,-1.1492827418|H,1.8328887966,0.2872284915,-1.7572266484| H,1.7217873942,-1.4342094883,-1.5568025294|C,1.6837586994,-0.315985683 4,0.2610721866|H,0.6144082001,-0.2077982623,0.3316725798|C,2.405851207 5,-0.2217405022,1.3570677925|H,1.9475261296,-0.0392036381,2.3105558627 |H,3.4715838345,-0.336839328,1.3574864722||Version=EM64W-G09RevD.01|St ate=1-A|HF=-231.6877161|RMSD=7.237e-009|RMSF=2.601e-005|Dipole=-0.0119 435,0.0897313,-0.1547508|Quadrupole=1.5576409,-1.2108135,-0.3468274,-0 .0370635,-0.1361151,-0.7412472|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 6 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 14:04:22 2013.