Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 744. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.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; ---------------- gauche attempt 1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66899 0.38126 -1.2166 C 0.66899 -0.38126 -1.2166 H -0.47937 1.43432 -1.2166 H -1.22861 0.11962 -2.09025 H 0.47937 -1.43432 -1.2166 H 1.22861 -0.11962 -2.09025 C -1.47443 0.0047 0.04081 C -0.82851 -0.34111 1.18089 H -2.54404 0.0161 0.01431 H -1.38814 -0.60274 2.05454 H 0.2411 -0.35251 1.20738 C 1.47443 -0.0047 0.04081 C 0.82851 0.34111 1.18089 H 2.54404 -0.0161 0.01431 H 1.38814 0.60274 2.05454 H -0.2411 0.35251 1.20738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -180.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -90.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 -0.668988 0.381255 -1.216595 2 6 0 0.668988 -0.381255 -1.216595 3 1 0 -0.479368 1.434320 -1.216595 4 1 0 -1.228613 0.119621 -2.090246 5 1 0 0.479368 -1.434320 -1.216595 6 1 0 1.228613 -0.119621 -2.090246 7 6 0 -1.474430 0.004698 0.040810 8 6 0 -0.828512 -0.341108 1.180887 9 1 0 -2.544041 0.016095 0.014312 10 1 0 -1.388138 -0.602741 2.054538 11 1 0 0.241099 -0.352506 1.207384 12 6 0 1.474430 -0.004698 0.040810 13 6 0 0.828512 0.341108 1.180887 14 1 0 2.544041 -0.016095 0.014312 15 1 0 1.388138 0.602741 2.054538 16 1 0 -0.241099 0.352506 1.207384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 2.827019 3.003658 3.327561 2.941697 9 H 2.272510 3.463607 2.790944 2.483995 3.572092 10 H 3.490808 3.870547 3.959266 4.210284 3.857385 11 H 2.691159 2.461624 3.096368 3.641061 2.665102 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 2.827019 2.509019 2.941697 3.870547 3.003658 14 H 3.463607 2.272510 3.572092 4.322095 2.790944 15 H 3.870547 3.490808 3.857385 4.925447 3.959266 16 H 2.461624 2.691159 2.665102 3.450187 3.096368 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 3.870547 1.355200 0.000000 9 H 4.322095 1.070000 2.105120 0.000000 10 H 4.925447 2.105120 1.070000 2.425200 0.000000 11 H 3.450187 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 2.591620 4.018613 3.550642 13 C 3.327561 2.591620 1.791968 3.583385 2.562744 14 H 2.483995 4.018613 3.583385 5.088185 4.468637 15 H 4.210284 3.550642 2.562744 4.468637 3.026697 16 H 3.641061 1.732909 0.909317 2.615366 1.716353 11 12 13 14 15 11 H 0.000000 12 C 1.732909 0.000000 13 C 0.909317 1.355200 0.000000 14 H 2.615366 1.070000 2.105120 0.000000 15 H 1.716353 2.105120 1.070000 2.425200 0.000000 16 H 0.854141 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363189 0.678965 1.216595 2 6 0 0.363189 -0.678965 1.216595 3 1 0 -1.420957 0.517636 1.216595 4 1 0 -0.086651 1.231378 2.090246 5 1 0 1.420957 -0.517636 1.216595 6 1 0 0.086651 -1.231378 2.090246 7 6 0 0.034818 1.474027 -0.040810 8 6 0 0.363189 0.819073 -1.180887 9 1 0 0.052091 2.543559 -0.014312 10 1 0 0.639726 1.371486 -2.054538 11 1 0 0.345918 -0.250459 -1.207384 12 6 0 -0.034818 -1.474027 -0.040810 13 6 0 -0.363189 -0.819073 -1.180887 14 1 0 -0.052091 -2.543559 -0.014312 15 1 0 -0.639726 -1.371486 -2.054538 16 1 0 -0.345918 0.250459 -1.207384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373044 2.6292969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857581835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 3.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.009840180 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) 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 5.473727 0.210389 0.391505 0.377189 -0.054040 -0.033481 2 C 0.210389 5.473727 -0.054040 -0.033481 0.391505 0.377189 3 H 0.391505 -0.054040 0.503204 -0.025563 0.002980 0.000467 4 H 0.377189 -0.033481 -0.025563 0.502183 0.000467 -0.003746 5 H -0.054040 0.391505 0.002980 0.000467 0.503204 -0.025563 6 H -0.033481 0.377189 0.000467 -0.003746 -0.025563 0.502183 7 C 0.309623 -0.103940 -0.057976 -0.040888 -0.007446 0.004551 8 C -0.131917 0.030684 -0.004262 0.004917 0.011675 -0.001362 9 H -0.025382 0.002461 0.000319 -0.000976 0.000196 -0.000044 10 H 0.002787 -0.000568 0.000050 -0.000079 -0.000124 0.000008 11 H -0.013654 0.020809 -0.000915 0.000388 0.004336 -0.000690 12 C -0.103940 0.309623 -0.007446 0.004551 -0.057976 -0.040888 13 C 0.030684 -0.131917 0.011675 -0.001362 -0.004262 0.004917 14 H 0.002461 -0.025382 0.000196 -0.000044 0.000319 -0.000976 15 H -0.000568 0.002787 -0.000124 0.000008 0.000050 -0.000079 16 H 0.020809 -0.013654 0.004336 -0.000690 -0.000915 0.000388 7 8 9 10 11 12 1 C 0.309623 -0.131917 -0.025382 0.002787 -0.013654 -0.103940 2 C -0.103940 0.030684 0.002461 -0.000568 0.020809 0.309623 3 H -0.057976 -0.004262 0.000319 0.000050 -0.000915 -0.007446 4 H -0.040888 0.004917 -0.000976 -0.000079 0.000388 0.004551 5 H -0.007446 0.011675 0.000196 -0.000124 0.004336 -0.057976 6 H 0.004551 -0.001362 -0.000044 0.000008 -0.000690 -0.040888 7 C 5.484745 0.526016 0.412172 -0.028927 -0.005553 0.023438 8 C 0.526016 6.670523 -0.041535 0.337461 0.656748 -0.108052 9 H 0.412172 -0.041535 0.422575 -0.003486 0.002209 -0.000165 10 H -0.028927 0.337461 -0.003486 0.400725 -0.033573 0.002212 11 H -0.005553 0.656748 0.002209 -0.033573 0.989373 -0.146138 12 C 0.023438 -0.108052 -0.000165 0.002212 -0.146138 5.484745 13 C -0.108052 -0.797752 -0.000621 0.025017 -0.481883 0.526016 14 H -0.000165 -0.000621 0.000000 0.000002 -0.002574 0.412172 15 H 0.002212 0.025017 0.000002 -0.001514 0.021145 -0.028927 16 H -0.146138 -0.481883 -0.002574 0.021145 -0.459111 -0.005553 13 14 15 16 1 C 0.030684 0.002461 -0.000568 0.020809 2 C -0.131917 -0.025382 0.002787 -0.013654 3 H 0.011675 0.000196 -0.000124 0.004336 4 H -0.001362 -0.000044 0.000008 -0.000690 5 H -0.004262 0.000319 0.000050 -0.000915 6 H 0.004917 -0.000976 -0.000079 0.000388 7 C -0.108052 -0.000165 0.002212 -0.146138 8 C -0.797752 -0.000621 0.025017 -0.481883 9 H -0.000621 0.000000 0.000002 -0.002574 10 H 0.025017 0.000002 -0.001514 0.021145 11 H -0.481883 -0.002574 0.021145 -0.459111 12 C 0.526016 0.412172 -0.028927 -0.005553 13 C 6.670523 -0.041535 0.337461 0.656748 14 H -0.041535 0.422575 -0.003486 0.002209 15 H 0.337461 -0.003486 0.400725 -0.033573 16 H 0.656748 0.002209 -0.033573 0.989373 Mulliken charges: 1 1 C -0.456191 2 C -0.456191 3 H 0.235596 4 H 0.217125 5 H 0.235596 6 H 0.217125 7 C -0.263672 8 C -0.695658 9 H 0.234849 10 H 0.278866 11 H 0.449084 12 C -0.263672 13 C -0.695658 14 H 0.234849 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 -0.003469 2 C -0.003469 7 C -0.028823 8 C 0.032292 12 C -0.028823 13 C 0.032292 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9279 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9363 YY= -37.8420 ZZ= -34.6378 XY= 0.1046 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4642 YY= 0.6300 ZZ= 3.8342 XY= 0.1046 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1373 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2339 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1994 XYZ= -2.1197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.6081 YYYY= -306.5040 ZZZZ= -294.5710 XXXY= -6.0007 XXXZ= 0.0000 YYYX= 1.0350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.4812 XXZZ= -68.5537 YYZZ= -99.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.1275 N-N= 2.432857581835D+02 E-N=-1.024390544212D+03 KE= 2.328571882556D+02 Symmetry A KE= 1.171604603710D+02 Symmetry B KE= 1.156967278846D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021101952 -0.021670862 0.022735011 2 6 0.021101952 0.021670862 0.022735011 3 1 0.004216043 0.012019798 -0.000588328 4 1 -0.008853662 0.002214103 -0.009416517 5 1 -0.004216043 -0.012019798 -0.000588328 6 1 0.008853662 -0.002214103 -0.009416517 7 6 -0.006021650 -0.018074421 -0.036899101 8 6 -0.362693546 -0.320948141 -0.018707239 9 1 -0.000356320 0.010242923 0.004271905 10 1 0.007679960 0.006535295 0.010233877 11 1 -0.133082836 -0.416982513 0.028370392 12 6 0.006021650 0.018074421 -0.036899101 13 6 0.362693546 0.320948141 -0.018707239 14 1 0.000356320 -0.010242923 0.004271905 15 1 -0.007679960 -0.006535295 0.010233877 16 1 0.133082836 0.416982513 0.028370392 ------------------------------------------------------------------- Cartesian Forces: Max 0.416982513 RMS 0.134026611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127888814 RMS 0.434910430 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=-3.52773454D+00 EMin= 2.36824246D-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)= 0.29431936 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331828 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 ClnCor: largest displacement from symmetrization is 6.45D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R2 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R3 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R4 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R5 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R6 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R7 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R8 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R9 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R10 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R11 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R12 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R13 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 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 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A2 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A3 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A4 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A5 1.91063 0.39321 0.00000 0.04535 0.04623 1.95686 A6 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A7 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A8 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A9 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 0.39321 0.00000 0.04535 0.04623 1.95686 A12 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A13 2.09440 1.10514 0.00000 0.12128 0.12112 2.21551 A14 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A15 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A16 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A17 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A18 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A19 2.09440 1.10514 0.00000 0.12128 0.12112 2.21551 A20 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 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 -3.14159 0.00341 0.00000 -0.00080 -0.00197 3.13962 D2 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D3 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D4 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D5 1.04720 -0.22208 0.00000 -0.02633 -0.02695 1.02025 D6 -3.14159 -0.67498 0.00000 -0.07804 -0.07746 3.06414 D7 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D8 -3.14159 -0.67498 0.00000 -0.07804 -0.07746 3.06414 D9 -1.04720 -1.12789 0.00000 -0.12976 -0.12796 -1.17516 D10 0.52360 -0.57327 0.00000 -0.06609 -0.06421 0.45939 D11 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D12 -1.57080 -0.57060 0.00000 -0.06649 -0.06779 -1.63858 D13 1.57080 -0.26898 0.00000 -0.03145 -0.03274 1.53805 D14 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D15 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D16 0.52360 -0.57327 0.00000 -0.06609 -0.06421 0.45939 D17 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D18 -1.57080 -0.57060 0.00000 -0.06649 -0.06779 -1.63858 D19 1.57080 -0.26898 0.00000 -0.03145 -0.03274 1.53805 D20 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D21 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D22 3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D23 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02213 D24 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 D25 3.14159 -0.49354 0.00000 -0.05718 -0.05717 3.08442 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 1.127889 0.000450 NO RMS Force 0.434910 0.000300 NO Maximum Displacement 1.065942 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440693D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687683 0.351587 -1.191558 2 6 0 0.687683 -0.351587 -1.191558 3 1 0 -0.481699 1.402287 -1.190541 4 1 0 -1.247217 0.088396 -2.065606 5 1 0 0.481699 -1.402287 -1.190541 6 1 0 1.247217 -0.088396 -2.065606 7 6 0 -1.609064 -0.069254 0.000738 8 6 0 -1.214133 -0.529185 1.211034 9 1 0 -2.664214 -0.015998 -0.168867 10 1 0 -1.952210 -0.797880 1.937858 11 1 0 -0.185038 -0.661681 1.441437 12 6 0 1.609064 0.069254 0.000738 13 6 0 1.214133 0.529185 1.211034 14 1 0 2.664214 0.015998 -0.168867 15 1 0 1.952210 0.797880 1.937858 16 1 0 0.185038 0.661681 1.441437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544696 0.000000 3 H 1.070702 2.107968 0.000000 4 H 1.070657 2.168267 1.754442 0.000000 5 H 2.107968 1.070702 2.965430 2.444795 0.000000 6 H 2.168267 1.070657 2.444795 2.500690 1.754442 7 C 1.564487 2.603138 2.203527 2.103702 2.750893 8 C 2.612538 3.069347 3.167745 3.334497 3.066874 9 H 2.255591 3.520473 2.796198 2.369894 3.586417 10 H 3.565605 4.118429 4.097563 4.160555 4.009502 11 H 2.865663 2.791140 3.357869 3.740346 2.814311 12 C 2.603138 1.564487 2.750893 3.525405 2.203527 13 C 3.069347 2.612538 3.066874 4.121760 3.167745 14 H 3.520473 2.255591 3.586417 4.347660 2.796198 15 H 4.118429 3.565605 4.009502 5.173724 4.097563 16 H 2.791140 2.865663 2.814311 3.831365 3.357869 6 7 8 9 10 6 H 0.000000 7 C 3.525405 0.000000 8 C 4.121760 1.353634 0.000000 9 H 4.347660 1.070020 2.066452 0.000000 10 H 5.173724 2.097875 1.070153 2.357239 0.000000 11 H 3.831365 2.110553 1.062863 3.025938 1.840620 12 C 2.103702 3.221108 3.129439 4.277492 4.145724 13 C 3.334497 3.129439 2.648891 4.152460 3.509288 14 H 2.369894 4.277492 4.152460 5.328524 5.139266 15 H 4.160555 4.145724 3.509288 5.139266 4.217931 16 H 3.740346 2.414267 1.851736 3.342239 2.635257 11 12 13 14 15 11 H 0.000000 12 C 2.414267 0.000000 13 C 1.851736 1.353634 0.000000 14 H 3.342239 1.070020 2.066452 0.000000 15 H 2.635257 2.097875 1.070153 2.357239 0.000000 16 H 1.374134 2.110553 1.062863 3.025938 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414004 0.652014 1.194843 2 6 0 0.414004 -0.652014 1.194843 3 1 0 -1.441001 0.349229 1.193827 4 1 0 -0.203977 1.233595 2.068891 5 1 0 1.441001 -0.349229 1.193827 6 1 0 0.203977 -1.233595 2.068891 7 6 0 -0.080655 1.608533 0.002548 8 6 0 0.414004 1.258077 -1.207749 9 1 0 -0.231787 2.654160 0.172152 10 1 0 0.612909 2.017939 -1.934572 11 1 0 0.641610 0.245759 -1.438151 12 6 0 0.080655 -1.608533 0.002548 13 6 0 -0.414004 -1.258077 -1.207749 14 1 0 0.231787 -2.654160 0.172152 15 1 0 -0.612909 -2.017939 -1.934572 16 1 0 -0.641610 -0.245759 -1.438151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311209 3.3585308 2.2093633 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8094295259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998776 0.000000 0.000000 -0.049458 Ang= -5.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.627572346 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005358773 -0.013699572 0.027929933 2 6 0.005358773 0.013699572 0.027929933 3 1 -0.008197795 0.012259425 0.001893441 4 1 0.000698351 0.000825878 -0.012909673 5 1 0.008197795 -0.012259425 0.001893441 6 1 -0.000698351 -0.000825878 -0.012909673 7 6 0.026048365 -0.009331975 0.027263635 8 6 -0.038467313 -0.013146549 -0.045040107 9 1 -0.003206377 0.006333129 -0.004549811 10 1 -0.002181332 -0.001704474 0.002571879 11 1 -0.028426571 -0.031981383 0.002840704 12 6 -0.026048365 0.009331975 0.027263635 13 6 0.038467313 0.013146549 -0.045040107 14 1 0.003206377 -0.006333129 -0.004549811 15 1 0.002181332 0.001704474 0.002571879 16 1 0.028426571 0.031981383 0.002840704 ------------------------------------------------------------------- Cartesian Forces: Max 0.045040107 RMS 0.018819084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130216037 RMS 0.047380121 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 1.22344. Iteration 1 RMS(Cart)= 0.34560140 RMS(Int)= 0.02039796 Iteration 2 RMS(Cart)= 0.04638868 RMS(Int)= 0.00208875 Iteration 3 RMS(Cart)= 0.00113288 RMS(Int)= 0.00205893 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205893 ClnCor: largest displacement from symmetrization is 9.74D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R2 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R3 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R4 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R5 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R6 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R7 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R8 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R9 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R10 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R11 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R12 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R13 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 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 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A2 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A3 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A4 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A5 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A6 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A7 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A8 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 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 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A12 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A13 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A14 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A15 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A16 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A17 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A18 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A19 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A20 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 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 3.13962 0.00392 -0.00242 0.00000 -0.00558 3.13404 D2 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D3 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D4 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D5 1.02025 -0.03175 -0.03297 0.00000 -0.03460 0.98565 D6 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D7 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D8 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D9 -1.17516 -0.10557 -0.15656 0.00000 -0.15176 -1.32692 D10 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D11 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D12 -1.63858 -0.06029 -0.08294 0.00000 -0.08647 -1.72506 D13 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D14 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D15 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D16 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D17 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D18 -1.63858 -0.06029 -0.08294 0.00000 -0.08647 -1.72506 D19 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D20 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D21 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D22 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D23 -0.02213 -0.01428 -0.02708 0.00000 -0.02706 -0.04920 D24 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04106 D25 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01450 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 1.192621 0.001800 NO RMS Displacement 0.379033 0.001200 NO Predicted change in Energy=-7.867626D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710703 0.309626 -1.116597 2 6 0 0.710703 -0.309626 -1.116597 3 1 0 -0.487279 1.357628 -1.112632 4 1 0 -1.272301 0.043095 -1.989292 5 1 0 0.487279 -1.357628 -1.112632 6 1 0 1.272301 -0.043095 -1.989292 7 6 0 -1.758812 -0.172234 -0.015901 8 6 0 -1.677208 -0.752138 1.202373 9 1 0 -2.771076 -0.063628 -0.345327 10 1 0 -2.583318 -0.999455 1.715624 11 1 0 -0.760719 -1.040228 1.636246 12 6 0 1.758812 0.172234 -0.015901 13 6 0 1.677208 0.752138 1.202373 14 1 0 2.771076 0.063628 -0.345327 15 1 0 2.583318 0.999455 1.715624 16 1 0 0.760719 1.040228 1.636246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550441 0.000000 3 H 1.071561 2.053026 0.000000 4 H 1.071461 2.195066 1.764311 0.000000 5 H 2.053026 1.071561 2.884854 2.413852 0.000000 6 H 2.195066 1.071461 2.413852 2.546062 1.764311 7 C 1.594444 2.707196 2.271584 2.043852 2.766388 8 C 2.727471 3.357909 3.350566 3.314072 3.226588 9 H 2.231437 3.574655 2.797222 2.227181 3.588882 10 H 3.638936 4.398626 4.236538 4.065966 4.189974 11 H 3.066391 3.205777 3.657980 3.818355 3.035552 12 C 2.707196 1.594444 2.766388 3.619198 2.271584 13 C 3.357909 2.727471 3.226588 4.403302 3.350566 14 H 3.574655 2.231437 3.588882 4.364853 2.797222 15 H 4.398626 3.638936 4.189974 5.432019 4.236538 16 H 3.205777 3.066391 3.035552 4.274573 3.657980 6 7 8 9 10 6 H 0.000000 7 C 3.619198 0.000000 8 C 4.403302 1.351717 0.000000 9 H 4.364853 1.070045 2.016425 0.000000 10 H 5.432019 2.088608 1.070340 2.271243 0.000000 11 H 4.274573 2.116411 1.054131 2.986958 1.824782 12 C 2.043852 3.534450 3.760969 4.547971 4.819245 13 C 3.314072 3.760969 3.676268 4.779966 4.635039 14 H 2.227181 4.547971 4.779966 5.543613 5.834998 15 H 4.065966 4.819245 4.635039 5.834998 5.539835 16 H 3.818355 3.247721 3.056846 4.197465 3.917804 11 12 13 14 15 11 H 0.000000 12 C 3.247721 0.000000 13 C 3.056846 1.351717 0.000000 14 H 4.197465 1.070045 2.016425 0.000000 15 H 3.917804 2.088608 1.070340 2.271243 0.000000 16 H 2.577416 2.116411 1.054131 2.986958 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433941 0.642388 1.130678 2 6 0 0.433941 -0.642388 1.130678 3 1 0 -1.423689 0.231747 1.126713 4 1 0 -0.274201 1.243150 2.003373 5 1 0 1.423689 -0.231747 1.126713 6 1 0 0.274201 -1.243150 2.003373 7 6 0 -0.151125 1.760751 0.029982 8 6 0 0.433941 1.786178 -1.188292 9 1 0 -0.442359 2.736280 0.359409 10 1 0 0.512014 2.722184 -1.701543 11 1 0 0.884202 0.937526 -1.622165 12 6 0 0.151125 -1.760751 0.029982 13 6 0 -0.433941 -1.786178 -1.188292 14 1 0 0.442359 -2.736280 0.359409 15 1 0 -0.512014 -2.722184 -1.701543 16 1 0 -0.884202 -0.937526 -1.622165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186208 2.3813270 1.7873171 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047218884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 0.000000 0.000000 -0.034684 Ang= -3.98 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.652175834 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001943595 -0.006624919 0.033509868 2 6 0.001943595 0.006624919 0.033509868 3 1 -0.021306349 0.014590672 0.005395945 4 1 0.010185257 0.002073066 -0.018151950 5 1 0.021306349 -0.014590672 0.005395945 6 1 -0.010185257 -0.002073066 -0.018151950 7 6 0.014781399 -0.005482143 0.025805974 8 6 0.004125179 0.017452250 -0.050881946 9 1 -0.003210099 0.009853126 -0.007613345 10 1 -0.000203213 -0.001711523 0.002394189 11 1 0.012660117 -0.000066664 0.009541264 12 6 -0.014781399 0.005482143 0.025805974 13 6 -0.004125179 -0.017452250 -0.050881946 14 1 0.003210099 -0.009853126 -0.007613345 15 1 0.000203213 0.001711523 0.002394189 16 1 -0.012660117 0.000066664 0.009541264 ------------------------------------------------------------------- Cartesian Forces: Max 0.050881946 RMS 0.016525875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040824946 RMS 0.014947984 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 1.00333 RFO step: Lambda=-3.28540633D-02 EMin= 2.36434194D-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)= 0.15334032 RMS(Int)= 0.00905986 Iteration 2 RMS(Cart)= 0.01103120 RMS(Int)= 0.00165284 Iteration 3 RMS(Cart)= 0.00008843 RMS(Int)= 0.00165217 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165217 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R2 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R3 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R4 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R5 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R6 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R7 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R8 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R9 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R10 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R11 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R12 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R13 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 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 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A2 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A3 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A4 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A5 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A6 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A7 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A8 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 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 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A12 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A13 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A14 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A15 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A16 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A17 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A18 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A19 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A20 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 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 3.13404 -0.00836 0.00278 -0.03803 -0.03003 3.10401 D2 -1.08175 -0.00562 0.01001 -0.06613 -0.05434 -1.13608 D3 0.90356 0.00094 0.03920 -0.06703 -0.02701 0.87655 D4 -1.08175 -0.00562 0.01001 -0.06613 -0.05434 -1.13608 D5 0.98565 -0.00288 0.01724 -0.09423 -0.07864 0.90700 D6 2.97095 0.00368 0.04643 -0.09513 -0.05132 2.91964 D7 0.90356 0.00094 0.03920 -0.06703 -0.02701 0.87655 D8 2.97095 0.00368 0.04643 -0.09513 -0.05132 2.91964 D9 -1.32692 0.01023 0.07561 -0.09604 -0.02399 -1.35091 D10 0.38580 0.00539 0.03667 0.09931 0.13287 0.51867 D11 -2.67788 0.00379 0.01531 0.05393 0.06686 -2.61102 D12 -1.72506 -0.00305 0.04309 -0.03148 0.01331 -1.71175 D13 1.49445 -0.00464 0.02173 -0.07686 -0.05271 1.44174 D14 2.50195 -0.00240 0.03213 0.02463 0.05708 2.55903 D15 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D16 0.38580 0.00539 0.03667 0.09931 0.13287 0.51867 D17 -2.67788 0.00379 0.01531 0.05393 0.06686 -2.61102 D18 -1.72506 -0.00305 0.04309 -0.03148 0.01331 -1.71175 D19 1.49445 -0.00464 0.02173 -0.07686 -0.05271 1.44174 D20 2.50195 -0.00240 0.03213 0.02463 0.05708 2.55903 D21 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D22 -3.10475 -0.00013 -0.01009 -0.01068 -0.02130 -3.12605 D23 -0.04920 0.00382 0.01348 0.04058 0.05354 0.00434 D24 -0.04106 0.00086 0.01126 0.03255 0.04433 0.00327 D25 3.01450 0.00480 0.03484 0.08380 0.11917 3.13366 D26 -3.10475 -0.00013 -0.01009 -0.01068 -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 0.613757 0.001800 NO RMS Displacement 0.154979 0.001200 NO Predicted change in Energy=-7.164307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717340 0.308895 -1.086849 2 6 0 0.717340 -0.308895 -1.086849 3 1 0 -0.651938 1.388882 -1.067721 4 1 0 -1.169937 0.007784 -2.021563 5 1 0 0.651938 -1.388882 -1.067721 6 1 0 1.169937 -0.007784 -2.021563 7 6 0 -1.744999 -0.161683 -0.040070 8 6 0 -1.582681 -0.614799 1.190125 9 1 0 -2.757052 -0.111226 -0.402372 10 1 0 -2.449323 -0.906072 1.752124 11 1 0 -0.631800 -0.715441 1.650820 12 6 0 1.744999 0.161683 -0.040070 13 6 0 1.582681 0.614799 1.190125 14 1 0 2.757052 0.111226 -0.402372 15 1 0 2.449323 0.906072 1.752124 16 1 0 0.631800 0.715441 1.650820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562041 0.000000 3 H 1.082134 2.181223 0.000000 4 H 1.081297 2.129740 1.756579 0.000000 5 H 2.181223 1.082134 3.068560 2.485904 0.000000 6 H 2.129740 1.081297 2.485904 2.339926 1.756579 7 C 1.540543 2.679651 2.157569 2.070201 2.882254 8 C 2.605117 3.250890 3.158938 3.297409 3.269648 9 H 2.192131 3.546686 2.669180 2.270436 3.700852 10 H 3.540576 4.294664 4.055728 4.088114 4.219295 11 H 2.924279 3.079007 3.437884 3.781407 3.080904 12 C 2.679651 1.540543 2.882254 3.528010 2.157569 13 C 3.250890 2.605117 3.269648 4.273209 3.158938 14 H 3.546686 2.192131 3.700852 4.248968 2.669180 15 H 4.294664 3.540576 4.219295 5.305344 4.055728 16 H 3.079007 2.924279 3.080904 4.151317 3.437884 6 7 8 9 10 6 H 0.000000 7 C 3.528010 0.000000 8 C 4.273209 1.321000 0.000000 9 H 4.248968 1.076132 2.041759 0.000000 10 H 5.305344 2.064497 1.073196 2.316966 0.000000 11 H 4.151317 2.098802 1.061388 3.016185 1.830298 12 C 2.070201 3.504947 3.631771 4.524844 4.684485 13 C 3.297409 3.631771 3.395797 4.679364 4.345797 14 H 2.270436 4.524844 4.679364 5.518590 5.725652 15 H 4.088114 4.684485 4.345797 5.725652 5.223083 16 H 3.781407 3.045920 2.624063 4.047628 3.483229 11 12 13 14 15 11 H 0.000000 12 C 3.045920 0.000000 13 C 2.624063 1.321000 0.000000 14 H 4.047628 1.076132 2.041759 0.000000 15 H 3.483229 2.064497 1.073196 2.316966 0.000000 16 H 1.908955 2.098802 1.061388 3.016185 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400773 0.670354 1.099480 2 6 0 0.400773 -0.670354 1.099480 3 1 0 -1.462710 0.463137 1.080353 4 1 0 -0.161961 1.158699 2.034195 5 1 0 1.462710 -0.463137 1.080353 6 1 0 0.161961 -1.158699 2.034195 7 6 0 -0.069789 1.751084 0.052702 8 6 0 0.400773 1.649921 -1.177494 9 1 0 -0.253234 2.747650 0.415003 10 1 0 0.575245 2.547399 -1.739493 11 1 0 0.625900 0.720608 -1.638188 12 6 0 0.069789 -1.751084 0.052702 13 6 0 -0.400773 -1.649921 -1.177494 14 1 0 0.253234 -2.747650 0.415003 15 1 0 -0.575245 -2.547399 -1.739493 16 1 0 -0.625900 -0.720608 -1.638188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373870 2.5788563 1.8899546 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7610860874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.000000 0.000000 0.018292 Ang= 2.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.675000937 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002639796 -0.014038410 0.013523640 2 6 0.002639796 0.014038410 0.013523640 3 1 0.000222050 0.001759856 -0.000508180 4 1 0.002529924 0.004978266 -0.006770174 5 1 -0.000222050 -0.001759856 -0.000508180 6 1 -0.002529924 -0.004978266 -0.006770174 7 6 0.006861903 0.000460111 0.001621758 8 6 -0.004956499 0.001882571 -0.012810926 9 1 -0.000487283 0.002413255 -0.001688358 10 1 0.001922799 -0.000736524 0.003447907 11 1 0.003466174 -0.004456784 0.003184333 12 6 -0.006861903 -0.000460111 0.001621758 13 6 0.004956499 -0.001882571 -0.012810926 14 1 0.000487283 -0.002413255 -0.001688358 15 1 -0.001922799 0.000736524 0.003447907 16 1 -0.003466174 0.004456784 0.003184333 ------------------------------------------------------------------- Cartesian Forces: Max 0.014038410 RMS 0.005688339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415367 RMS 0.003683978 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=-1.71261076D-02 EMin= 2.34646753D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253984 RMS(Int)= 0.03569091 Iteration 2 RMS(Cart)= 0.06953018 RMS(Int)= 0.00167559 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107477 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107477 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107477 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R2 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R3 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R4 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R5 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R6 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R7 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R8 2.49633 -0.00457 0.00007 0.02182 0.02188 2.51821 R9 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R10 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R11 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R12 2.49633 -0.00457 0.00007 0.02182 0.02188 2.51821 R13 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 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 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A2 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A3 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A4 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A5 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A6 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A7 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A8 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 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 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A12 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A13 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A14 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A15 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A16 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A17 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A18 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A19 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A20 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 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 3.10401 -0.00149 0.00004 -0.19899 -0.19702 2.90699 D2 -1.13608 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D3 0.87655 -0.00237 0.00003 -0.14370 -0.14379 0.73276 D4 -1.13608 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D5 0.90700 -0.00636 0.00009 -0.22359 -0.22326 0.68374 D6 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D7 0.87655 -0.00237 0.00003 -0.14370 -0.14379 0.73276 D8 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D9 -1.35091 -0.00325 0.00003 -0.08841 -0.09055 -1.44146 D10 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D11 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D12 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D13 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D14 2.55903 -0.00355 -0.00007 -0.16859 -0.17016 2.38887 D15 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70253 D16 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D17 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D18 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D19 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D20 2.55903 -0.00355 -0.00007 -0.16859 -0.17016 2.38887 D21 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70253 D22 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D23 0.00434 -0.00204 -0.00006 -0.03825 -0.03828 -0.03395 D24 0.00327 -0.00105 -0.00005 -0.03063 -0.03072 -0.02745 D25 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 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 0.920041 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656939 0.396846 -1.032840 2 6 0 0.656939 -0.396846 -1.032840 3 1 0 -0.433616 1.445658 -0.913441 4 1 0 -1.124292 0.277099 -1.999968 5 1 0 0.433616 -1.445658 -0.913441 6 1 0 1.124292 -0.277099 -1.999968 7 6 0 -1.655725 -0.075370 0.015281 8 6 0 -1.359537 -0.834198 1.069902 9 1 0 -2.679042 0.203460 -0.159256 10 1 0 -2.127679 -1.142869 1.751535 11 1 0 -0.367076 -1.202306 1.243280 12 6 0 1.655725 0.075370 0.015281 13 6 0 1.359537 0.834198 1.069902 14 1 0 2.679042 -0.203460 -0.159256 15 1 0 2.127679 1.142869 1.751535 16 1 0 0.367076 1.202306 1.243280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534999 0.000000 3 H 1.078952 2.144385 0.000000 4 H 1.080784 2.135959 1.738708 0.000000 5 H 2.144385 1.078952 3.018576 2.564276 0.000000 6 H 2.135959 1.080784 2.564276 2.315872 1.738708 7 C 1.522865 2.559359 2.160926 2.113737 2.665625 8 C 2.535870 2.946011 3.160495 3.273290 2.742796 9 H 2.211210 3.500327 2.674657 2.410580 3.602364 10 H 3.505217 4.007917 4.083188 4.134837 3.708640 11 H 2.796789 2.622612 3.415785 3.644266 2.313389 12 C 2.559359 1.522865 2.665625 3.439537 2.160926 13 C 2.946011 2.535870 2.742796 3.987966 3.160495 14 H 3.500327 2.211210 3.602364 4.252589 2.674657 15 H 4.007917 3.505217 3.708640 5.039707 4.083188 16 H 2.622612 2.796789 2.313389 3.687661 3.415785 6 7 8 9 10 6 H 0.000000 7 C 3.439537 0.000000 8 C 3.987966 1.332581 0.000000 9 H 4.252589 1.074890 2.080543 0.000000 10 H 5.039707 2.092098 1.072354 2.401609 0.000000 11 H 3.687661 2.106794 1.072634 3.047700 1.833461 12 C 2.113737 3.314878 3.321347 4.340170 4.337376 13 C 3.273290 3.321347 3.190128 4.268347 4.066214 14 H 2.410580 4.340170 4.268347 5.373515 5.257203 15 H 4.134837 4.337376 4.066214 5.257203 4.830391 16 H 3.644266 2.689267 2.675557 3.499091 3.461499 11 12 13 14 15 11 H 0.000000 12 C 2.689267 0.000000 13 C 2.675557 1.332581 0.000000 14 H 3.499091 1.074890 2.080543 0.000000 15 H 3.461499 2.092098 1.072354 2.401609 0.000000 16 H 2.514188 2.106794 1.072634 3.047700 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302617 0.705321 1.043110 2 6 0 0.302617 -0.705321 1.043110 3 1 0 -1.372189 0.628529 0.923711 4 1 0 -0.119664 1.151736 2.010238 5 1 0 1.372189 -0.628529 0.923711 6 1 0 0.119664 -1.151736 2.010238 7 6 0 0.302617 1.629579 -0.005011 8 6 0 1.013439 1.231735 -1.059632 9 1 0 0.167336 2.681541 0.169526 10 1 0 1.424930 1.950063 -1.741265 11 1 0 1.241396 0.198043 -1.233010 12 6 0 -0.302617 -1.629579 -0.005011 13 6 0 -1.013439 -1.231735 -1.059632 14 1 0 -0.167336 -2.681541 0.169526 15 1 0 -1.424930 -1.950063 -1.741265 16 1 0 -1.241396 -0.198043 -1.233010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137690 2.8405369 2.2430794 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8665357235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989022 0.000000 0.000000 0.147770 Ang= 17.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.682781699 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007031620 -0.010986293 0.002615654 2 6 0.007031620 0.010986293 0.002615654 3 1 -0.001858444 0.004652618 0.001062017 4 1 -0.002073478 0.000778877 -0.003712723 5 1 0.001858444 -0.004652618 0.001062017 6 1 0.002073478 -0.000778877 -0.003712723 7 6 0.007782023 -0.010545417 0.013329779 8 6 -0.009595414 0.005841427 -0.020090092 9 1 -0.000087542 0.003957203 0.002042248 10 1 0.000191270 -0.000811647 0.001342853 11 1 -0.002349465 0.002761421 0.003410265 12 6 -0.007782023 0.010545417 0.013329779 13 6 0.009595414 -0.005841427 -0.020090092 14 1 0.000087542 -0.003957203 0.002042248 15 1 -0.000191270 0.000811647 0.001342853 16 1 0.002349465 -0.002761421 0.003410265 ------------------------------------------------------------------- Cartesian Forces: Max 0.020090092 RMS 0.006916976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019186933 RMS 0.006138534 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=-5.60336771D-03 EMin= 2.36824246D-03 Quartic linear search produced a step of -0.17691. Iteration 1 RMS(Cart)= 0.05039309 RMS(Int)= 0.00144386 Iteration 2 RMS(Cart)= 0.00169931 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 ClnCor: largest displacement from symmetrization is 4.76D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R2 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R3 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R4 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R5 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R6 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R7 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R8 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R9 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R10 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R11 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R12 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R13 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 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 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A2 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A3 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A4 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A5 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A6 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A7 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A8 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 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 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A12 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A13 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A14 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A15 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A16 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A17 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A18 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A19 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A20 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 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 2.90699 0.00114 0.03486 -0.03439 0.00006 2.90705 D2 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37059 D3 0.73276 -0.00140 0.02544 -0.00106 0.02460 0.75737 D4 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37059 D5 0.68374 -0.00329 0.03950 -0.08782 -0.04878 0.63497 D6 2.76274 -0.00361 0.02776 -0.02778 0.00018 2.76292 D7 0.73276 -0.00140 0.02544 -0.00106 0.02460 0.75737 D8 2.76274 -0.00361 0.02776 -0.02778 0.00018 2.76292 D9 -1.44146 -0.00393 0.01602 0.03227 0.04915 -1.39231 D10 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D11 -2.79046 -0.00122 0.03174 -0.14131 -0.10988 -2.90034 D12 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D13 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D14 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D15 -0.70253 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D16 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D17 -2.79046 -0.00122 0.03174 -0.14131 -0.10988 -2.90034 D18 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D19 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D20 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D21 -0.70253 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D22 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D23 -0.03395 0.00303 0.00677 0.05280 0.05951 0.02557 D24 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 D25 3.05580 0.00324 0.01377 0.11197 0.12576 -3.10163 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 0.119855 0.001800 NO RMS Displacement 0.050179 0.001200 NO Predicted change in Energy=-3.424603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682490 0.358585 -1.046176 2 6 0 0.682490 -0.358585 -1.046176 3 1 0 -0.497040 1.419146 -0.925404 4 1 0 -1.144765 0.239421 -2.021535 5 1 0 0.497040 -1.419146 -0.925404 6 1 0 1.144765 -0.239421 -2.021535 7 6 0 -1.678267 -0.110521 0.004905 8 6 0 -1.412762 -0.853994 1.061889 9 1 0 -2.689003 0.223551 -0.150312 10 1 0 -2.182680 -1.122803 1.759686 11 1 0 -0.419651 -1.187998 1.291440 12 6 0 1.678267 0.110521 0.004905 13 6 0 1.412762 0.853994 1.061889 14 1 0 2.689003 -0.223551 -0.150312 15 1 0 2.182680 1.122803 1.759686 16 1 0 0.419651 1.187998 1.291440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541916 0.000000 3 H 1.083405 2.136868 0.000000 4 H 1.085921 2.155875 1.735743 0.000000 5 H 2.136868 1.083405 3.007341 2.578347 0.000000 6 H 2.155875 1.085921 2.578347 2.339067 1.735743 7 C 1.521973 2.596051 2.144913 2.124510 2.703689 8 C 2.539209 3.013212 3.155162 3.282512 2.813552 9 H 2.201568 3.536725 2.614368 2.426191 3.667437 10 H 3.509693 4.082412 4.063569 4.150971 3.805053 11 H 2.815217 2.714237 3.423095 3.679554 2.410009 12 C 2.596051 1.521973 2.703689 3.477439 2.144913 13 C 3.013212 2.539209 2.813552 4.052918 3.155162 14 H 3.536725 2.201568 3.667437 4.291107 2.614368 15 H 4.082412 3.509693 3.805053 5.113696 4.063569 16 H 2.714237 2.815217 2.410009 3.784573 3.423095 6 7 8 9 10 6 H 0.000000 7 C 3.477439 0.000000 8 C 4.052918 1.319265 0.000000 9 H 4.291107 1.075771 2.063813 0.000000 10 H 5.113696 2.087679 1.073291 2.391050 0.000000 11 H 3.784573 2.097676 1.072624 3.036623 1.825316 12 C 2.124510 3.363805 3.406166 4.371489 4.416702 13 C 3.282512 3.406166 3.301638 4.323352 4.161953 14 H 2.426191 4.371489 4.323352 5.396559 5.309430 15 H 4.150971 4.416702 4.161953 5.309430 4.909085 16 H 3.679554 2.782549 2.753209 3.559850 3.511578 11 12 13 14 15 11 H 0.000000 12 C 2.782549 0.000000 13 C 2.753209 1.319265 0.000000 14 H 3.559850 1.075771 2.063813 0.000000 15 H 3.511578 2.087679 1.073291 2.391050 0.000000 16 H 2.519877 2.097676 1.072624 3.036623 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285300 0.716226 1.049549 2 6 0 0.285300 -0.716226 1.049549 3 1 0 -1.359434 0.642624 0.928777 4 1 0 -0.118479 1.163517 2.024908 5 1 0 1.359434 -0.642624 0.928777 6 1 0 0.118479 -1.163517 2.024908 7 6 0 0.285300 1.657528 -0.001532 8 6 0 0.996956 1.315782 -1.058516 9 1 0 0.058682 2.697641 0.153685 10 1 0 1.344751 2.053393 -1.756313 11 1 0 1.225348 0.293203 -1.288066 12 6 0 -0.285300 -1.657528 -0.001532 13 6 0 -0.996956 -1.315782 -1.058516 14 1 0 -0.058682 -2.697641 0.153685 15 1 0 -1.344751 -2.053393 -1.756313 16 1 0 -1.225348 -0.293203 -1.288066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386926 2.7333385 2.1569219 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339841221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.59D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000000 0.000000 -0.013305 Ang= -1.52 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685999140 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077613 0.000585294 0.002084772 2 6 -0.000077613 -0.000585294 0.002084772 3 1 -0.003014691 0.003291725 0.000595143 4 1 0.000364369 -0.001469201 -0.000019971 5 1 0.003014691 -0.003291725 0.000595143 6 1 -0.000364369 0.001469201 -0.000019971 7 6 0.003581115 -0.000280572 0.001903551 8 6 -0.000476644 0.002165000 -0.002499969 9 1 -0.000335685 0.000579720 -0.001153323 10 1 -0.000426532 -0.000917476 -0.000422720 11 1 -0.001568547 -0.001460967 -0.000487482 12 6 -0.003581115 0.000280572 0.001903551 13 6 0.000476644 -0.002165000 -0.002499969 14 1 0.000335685 -0.000579720 -0.001153323 15 1 0.000426532 0.000917476 -0.000422720 16 1 0.001568547 0.001460967 -0.000487482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581115 RMS 0.001617214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388423 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=-1.54218382D-03 EMin= 2.33597874D-03 Quartic linear search produced a step of 0.03202. Iteration 1 RMS(Cart)= 0.04559821 RMS(Int)= 0.00097353 Iteration 2 RMS(Cart)= 0.00208531 RMS(Int)= 0.00009238 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R2 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R3 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R4 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R5 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R6 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R7 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R8 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R9 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R10 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R11 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R12 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R13 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 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 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A2 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A3 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A4 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A5 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A6 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A7 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A8 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 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 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A12 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A13 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A14 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A15 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A16 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A17 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A18 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A19 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A20 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 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 2.90705 -0.00051 0.00000 0.05650 0.05660 2.96365 D2 -1.37059 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D3 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D4 -1.37059 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D5 0.63497 0.00021 -0.00156 0.06320 0.06162 0.69658 D6 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D7 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D8 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D9 -1.39231 -0.00351 0.00157 0.04684 0.04835 -1.34396 D10 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D11 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D12 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D13 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18387 D14 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D15 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D16 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D17 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D18 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D19 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18387 D20 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D21 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D22 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D23 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D24 -0.00293 0.00021 0.00078 0.01072 0.01145 0.00852 D25 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 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 0.148207 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687900 0.351893 -1.037372 2 6 0 0.687900 -0.351893 -1.037372 3 1 0 -0.529352 1.424053 -0.945780 4 1 0 -1.158848 0.198319 -2.004624 5 1 0 0.529352 -1.424053 -0.945780 6 1 0 1.158848 -0.198319 -2.004624 7 6 0 -1.673696 -0.093977 0.026002 8 6 0 -1.429091 -0.878300 1.053201 9 1 0 -2.674687 0.275518 -0.116319 10 1 0 -2.204960 -1.159195 1.740125 11 1 0 -0.451129 -1.266425 1.259261 12 6 0 1.673696 0.093977 0.026002 13 6 0 1.429091 0.878300 1.053201 14 1 0 2.674687 -0.275518 -0.116319 15 1 0 2.204960 1.159195 1.740125 16 1 0 0.451129 1.266425 1.259261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545360 0.000000 3 H 1.087682 2.155012 0.000000 4 H 1.086718 2.156105 1.737769 0.000000 5 H 2.155012 1.087682 3.038513 2.569682 0.000000 6 H 2.156105 1.086718 2.569682 2.351391 1.737769 7 C 1.517023 2.602771 2.135017 2.115171 2.750797 8 C 2.536382 3.021465 3.179038 3.253066 2.851188 9 H 2.191232 3.542453 2.570914 2.422689 3.720540 10 H 3.507043 4.090826 4.085941 4.118294 3.841965 11 H 2.819492 2.721815 3.479511 3.646819 2.418346 12 C 2.602771 1.517023 2.750797 3.486781 2.135017 13 C 3.021465 2.536382 2.851188 4.063263 3.179038 14 H 3.542453 2.191232 3.720540 4.299560 2.570914 15 H 4.090826 3.507043 3.841965 5.124611 4.085941 16 H 2.721815 2.819492 2.418346 3.792865 3.479511 6 7 8 9 10 6 H 0.000000 7 C 3.486781 0.000000 8 C 4.063263 1.315345 0.000000 9 H 4.299560 1.076459 2.061694 0.000000 10 H 5.124611 2.086900 1.073657 2.392787 0.000000 11 H 3.792865 2.095288 1.072153 3.035460 1.821716 12 C 2.115171 3.352665 3.409949 4.354498 4.421836 13 C 3.253066 3.409949 3.354826 4.309538 4.222509 14 H 2.422689 4.354498 4.309538 5.377680 5.295113 15 H 4.118294 4.421836 4.222509 5.295113 4.982200 16 H 3.646819 2.808293 2.859640 3.555959 3.629005 11 12 13 14 15 11 H 0.000000 12 C 2.808293 0.000000 13 C 2.859640 1.315345 0.000000 14 H 3.555959 1.076459 2.061694 0.000000 15 H 3.629005 2.086900 1.073657 2.392787 0.000000 16 H 2.688755 2.095288 1.072153 3.035460 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275130 0.722038 1.045356 2 6 0 0.275130 -0.722038 1.045356 3 1 0 -1.358165 0.680829 0.953764 4 1 0 -0.071334 1.173530 2.012609 5 1 0 1.358165 -0.680829 0.953764 6 1 0 0.071334 -1.173530 2.012609 7 6 0 0.275130 1.653600 -0.018017 8 6 0 1.028261 1.325290 -1.045216 9 1 0 0.016493 2.688790 0.124304 10 1 0 1.391729 2.066076 -1.732141 11 1 0 1.307918 0.310971 -1.251276 12 6 0 -0.275130 -1.653600 -0.018017 13 6 0 -1.028261 -1.325290 -1.045216 14 1 0 -0.016493 -2.688790 0.124304 15 1 0 -1.391729 -2.066076 -1.732141 16 1 0 -1.307918 -0.310971 -1.251276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459897 2.6958892 2.1551488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858600512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002032 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.686991172 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002352802 0.002848104 0.002034587 2 6 -0.002352802 -0.002848104 0.002034587 3 1 -0.000810697 0.000033617 -0.000372332 4 1 0.000899653 -0.001126239 -0.000063800 5 1 0.000810697 -0.000033617 -0.000372332 6 1 -0.000899653 0.001126239 -0.000063800 7 6 0.000156102 -0.000830078 -0.001637532 8 6 0.000401901 -0.002336432 0.000576938 9 1 -0.000114500 0.000806270 -0.000303480 10 1 -0.000251613 0.000774304 0.000047067 11 1 -0.000513984 -0.000449276 -0.000281448 12 6 -0.000156102 0.000830078 -0.001637532 13 6 -0.000401901 0.002336432 0.000576938 14 1 0.000114500 -0.000806270 -0.000303480 15 1 0.000251613 -0.000774304 0.000047067 16 1 0.000513984 0.000449276 -0.000281448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848104 RMS 0.001154332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700220 RMS 0.000952426 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 9.7469D-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=-9.74328489D-04 EMin= 1.94877308D-03 Quartic linear search produced a step of 0.42599. Iteration 1 RMS(Cart)= 0.07413365 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 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R2 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R3 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R4 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R5 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R6 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R7 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R8 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R9 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R10 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R11 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R12 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R13 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 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 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A2 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A3 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A4 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A5 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A6 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A7 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A8 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 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 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A12 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A13 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A14 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A15 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A16 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A17 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A18 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A19 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A20 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 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 2.96365 0.00025 0.02411 0.02556 0.04979 3.01344 D2 -1.31148 0.00004 0.02518 0.02873 0.05395 -1.25753 D3 0.80984 -0.00122 0.02235 0.01348 0.03587 0.84571 D4 -1.31148 0.00004 0.02518 0.02873 0.05395 -1.25753 D5 0.69658 -0.00017 0.02625 0.03191 0.05810 0.75468 D6 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85792 D7 0.80984 -0.00122 0.02235 0.01348 0.03587 0.84571 D8 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85792 D9 -1.34396 -0.00270 0.02060 0.00141 0.02195 -1.32202 D10 0.17239 -0.00014 -0.03527 -0.06620 -0.10149 0.07090 D11 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D12 -1.97799 -0.00139 -0.04339 -0.08042 -0.12376 -2.10175 D13 1.18387 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D14 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D15 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D16 0.17239 -0.00014 -0.03527 -0.06620 -0.10149 0.07090 D17 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D18 -1.97799 -0.00139 -0.04339 -0.08042 -0.12376 -2.10175 D19 1.18387 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D20 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D21 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D22 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D23 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D24 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 D25 -3.12415 -0.00066 -0.00959 0.04318 0.03358 -3.09057 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 0.248728 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688527 0.347689 -1.023838 2 6 0 0.688527 -0.347689 -1.023838 3 1 0 -0.551554 1.426597 -0.958080 4 1 0 -1.160971 0.159891 -1.984135 5 1 0 0.551554 -1.426597 -0.958080 6 1 0 1.160971 -0.159891 -1.984135 7 6 0 -1.667049 -0.090588 0.046347 8 6 0 -1.444208 -0.946208 1.020472 9 1 0 -2.638919 0.366604 -0.034122 10 1 0 -2.210563 -1.199362 1.728568 11 1 0 -0.485367 -1.398047 1.179282 12 6 0 1.667049 0.090588 0.046347 13 6 0 1.444208 0.946208 1.020472 14 1 0 2.638919 -0.366604 -0.034122 15 1 0 2.210563 1.199362 1.728568 16 1 0 0.485367 1.398047 1.179282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542669 0.000000 3 H 1.089554 2.165691 0.000000 4 H 1.086574 2.144866 1.740323 0.000000 5 H 2.165691 1.089554 3.059014 2.549995 0.000000 6 H 2.144866 1.086574 2.549995 2.343859 1.740323 7 C 1.514889 2.600026 2.134257 2.107538 2.777768 8 C 2.534645 3.014297 3.215852 3.214241 2.851054 9 H 2.187218 3.544241 2.516818 2.455527 3.774703 10 H 3.505096 4.087274 4.106830 4.090646 3.859923 11 H 2.818262 2.708323 3.542783 3.590379 2.375781 12 C 2.600026 1.514889 2.777768 3.482149 2.134257 13 C 3.014297 2.534645 2.851054 4.053754 3.215852 14 H 3.544241 2.187218 3.774703 4.303360 2.516818 15 H 4.087274 3.505096 3.859923 5.121710 4.106830 16 H 2.708323 2.818262 2.375781 3.775005 3.542783 6 7 8 9 10 6 H 0.000000 7 C 3.482149 0.000000 8 C 4.053754 1.315546 0.000000 9 H 4.303360 1.077047 2.064698 0.000000 10 H 5.121710 2.086781 1.073679 2.396417 0.000000 11 H 3.775005 2.095080 1.071800 3.037124 1.821399 12 C 2.107538 3.339017 3.421080 4.315555 4.419244 13 C 3.214241 3.421080 3.453141 4.256763 4.296769 14 H 2.455527 4.315555 4.256763 5.328523 5.226666 15 H 4.090646 4.419244 4.296769 5.226666 5.029934 16 H 3.590379 2.851748 3.040396 3.506763 3.783687 11 12 13 14 15 11 H 0.000000 12 C 2.851748 0.000000 13 C 3.040396 1.315546 0.000000 14 H 3.506763 1.077047 2.064698 0.000000 15 H 3.783687 2.086781 1.073679 2.396417 0.000000 16 H 2.959808 2.095080 1.071800 3.037124 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270930 0.722187 1.032073 2 6 0 0.270930 -0.722187 1.032073 3 1 0 -1.358331 0.703086 0.966315 4 1 0 -0.032980 1.171465 1.992370 5 1 0 1.358331 -0.703086 0.966315 6 1 0 0.032980 -1.171465 1.992370 7 6 0 0.270930 1.647378 -0.038112 8 6 0 1.097320 1.333017 -1.012237 9 1 0 -0.078113 2.663116 0.042357 10 1 0 1.432131 2.067380 -1.720333 11 1 0 1.442456 0.330812 -1.171047 12 6 0 -0.270930 -1.647378 -0.038112 13 6 0 -1.097320 -1.333017 -1.012237 14 1 0 0.078113 -2.663116 0.042357 15 1 0 -1.432131 -2.067380 -1.720333 16 1 0 -1.442456 -0.330812 -1.171047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673078 2.6366688 2.1658584 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451743260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003580 Ang= 0.41 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.687546298 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817582 0.000908183 0.000928494 2 6 -0.000817582 -0.000908183 0.000928494 3 1 0.000254963 -0.002014761 -0.000445278 4 1 0.000380351 0.000157024 -0.000900762 5 1 -0.000254963 0.002014761 -0.000445278 6 1 -0.000380351 -0.000157024 -0.000900762 7 6 0.000413426 0.000616216 0.000743760 8 6 0.000603959 0.000714344 0.001545068 9 1 -0.000330510 -0.000683070 -0.000620586 10 1 -0.000318432 -0.000090589 -0.000484557 11 1 -0.000337078 -0.001203937 -0.000766138 12 6 -0.000413426 -0.000616216 0.000743760 13 6 -0.000603959 -0.000714344 0.001545068 14 1 0.000330510 0.000683070 -0.000620586 15 1 0.000318432 0.000090589 -0.000484557 16 1 0.000337078 0.001203937 -0.000766138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014761 RMS 0.000803121 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 0.000670003 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=-8.08777412D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625523 RMS(Int)= 0.00035127 Iteration 2 RMS(Cart)= 0.00050200 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 ClnCor: largest displacement from symmetrization is 2.28D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R2 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R3 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R4 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R5 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R6 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R7 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R8 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R9 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R10 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R11 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R12 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R13 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 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 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A2 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A3 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A4 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A5 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A6 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A7 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A8 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 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 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A12 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A13 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A14 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A15 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A16 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A17 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A18 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A19 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A20 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 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 3.01344 0.00035 0.00067 0.02085 0.02151 3.03495 D2 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D3 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86294 D4 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D5 0.75468 -0.00072 0.00078 0.00485 0.00564 0.76032 D6 2.85792 -0.00063 0.00054 0.00875 0.00929 2.86721 D7 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86294 D8 2.85792 -0.00063 0.00054 0.00875 0.00929 2.86721 D9 -1.32202 -0.00055 0.00029 0.01264 0.01294 -1.30908 D10 0.07090 -0.00059 -0.00136 -0.03685 -0.03821 0.03269 D11 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D12 -2.10175 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D13 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D14 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D15 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D16 0.07090 -0.00059 -0.00136 -0.03685 -0.03821 0.03269 D17 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D18 -2.10175 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D19 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D20 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D21 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D22 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D23 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D24 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 D25 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 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 0.102592 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686996 0.345627 -1.015838 2 6 0 0.686996 -0.345627 -1.015838 3 1 0 -0.549492 1.422817 -0.961182 4 1 0 -1.156987 0.151819 -1.977695 5 1 0 0.549492 -1.422817 -0.961182 6 1 0 1.156987 -0.151819 -1.977695 7 6 0 -1.662600 -0.087022 0.059171 8 6 0 -1.452364 -0.965383 1.014822 9 1 0 -2.628929 0.383749 -0.014121 10 1 0 -2.224002 -1.220063 1.716531 11 1 0 -0.506965 -1.452336 1.152807 12 6 0 1.662600 0.087022 0.059171 13 6 0 1.452364 0.965383 1.014822 14 1 0 2.628929 -0.383749 -0.014121 15 1 0 2.224002 1.220063 1.716531 16 1 0 0.506965 1.452336 1.152807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538079 0.000000 3 H 1.087306 2.158538 0.000000 4 H 1.087944 2.138433 1.737177 0.000000 5 H 2.158538 1.087306 3.050476 2.534728 0.000000 6 H 2.138433 1.087944 2.534728 2.333810 1.737177 7 C 1.514805 2.596753 2.135356 2.112230 2.778277 8 C 2.535373 3.014057 3.228509 3.207887 2.849783 9 H 2.185405 3.539885 2.510109 2.464960 3.776635 10 H 3.504228 4.087100 4.118124 4.082632 3.860509 11 H 2.822784 2.711710 3.568931 3.577134 2.363456 12 C 2.596753 1.514805 2.778277 3.478950 2.135356 13 C 3.014057 2.535373 2.849783 4.052870 3.228509 14 H 3.539885 2.185405 3.776635 4.298327 2.510109 15 H 4.087100 3.504228 3.860509 5.120501 4.118124 16 H 2.711710 2.822784 2.363456 3.776258 3.568931 6 7 8 9 10 6 H 0.000000 7 C 3.478950 0.000000 8 C 4.052870 1.314908 0.000000 9 H 4.298327 1.077399 2.064748 0.000000 10 H 5.120501 2.084657 1.073631 2.394020 0.000000 11 H 3.776258 2.096572 1.072354 3.039023 1.822073 12 C 2.112230 3.329751 3.424006 4.302399 4.422780 13 C 3.207887 3.424006 3.487878 4.248996 4.334078 14 H 2.464960 4.302399 4.248996 5.313579 5.219723 15 H 4.082632 4.422780 4.334078 5.219723 5.073356 16 H 3.577134 2.876226 3.115024 3.512468 3.862341 11 12 13 14 15 11 H 0.000000 12 C 2.876226 0.000000 13 C 3.115024 1.314908 0.000000 14 H 3.512468 1.077399 2.064748 0.000000 15 H 3.862341 2.084657 1.073631 2.394020 0.000000 16 H 3.076552 2.096572 1.072354 3.039023 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268393 0.720685 1.027372 2 6 0 0.268393 -0.720685 1.027372 3 1 0 -1.354161 0.701854 0.972716 4 1 0 -0.024330 1.166651 1.989228 5 1 0 1.354161 -0.701854 0.972716 6 1 0 0.024330 -1.166651 1.989228 7 6 0 0.268393 1.643099 -0.047638 8 6 0 1.118481 1.338030 -1.003288 9 1 0 -0.093833 2.655132 0.025654 10 1 0 1.456052 2.077173 -1.704998 11 1 0 1.499082 0.345032 -1.141274 12 6 0 -0.268393 -1.643099 -0.047638 13 6 0 -1.118481 -1.338030 -1.003288 14 1 0 0.093833 -2.655132 0.025654 15 1 0 -1.456052 -2.077173 -1.704998 16 1 0 -1.499082 -0.345032 -1.141274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773300 2.6170466 2.1674092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893337169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001118 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275850 0.000807783 -0.000031464 2 6 0.000275850 -0.000807783 -0.000031464 3 1 0.000002319 -0.000445825 0.000124276 4 1 -0.000203831 0.000113454 0.000266698 5 1 -0.000002319 0.000445825 0.000124276 6 1 0.000203831 -0.000113454 0.000266698 7 6 -0.000480123 0.000716386 -0.001407686 8 6 0.000497183 -0.000882422 0.001106050 9 1 0.000061031 -0.000227646 0.000200945 10 1 -0.000013826 0.000135742 -0.000013881 11 1 -0.000340540 -0.000054850 -0.000244937 12 6 0.000480123 -0.000716386 -0.001407686 13 6 -0.000497183 0.000882422 0.001106050 14 1 -0.000061031 0.000227646 0.000200945 15 1 0.000013826 -0.000135742 -0.000013881 16 1 0.000340540 0.000054850 -0.000244937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407686 RMS 0.000513873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174010 RMS 0.000294768 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=-1.35266011D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03292 -0.07018 Iteration 1 RMS(Cart)= 0.01472436 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011015 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 5.92D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R2 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R3 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R4 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R5 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R6 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R7 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R8 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R9 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R10 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R11 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R12 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R13 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 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 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A2 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A3 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A4 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A5 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A6 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A7 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A8 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 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 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A12 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A13 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A14 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A15 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A16 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A17 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A18 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A19 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A20 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 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 3.03495 -0.00020 0.00430 -0.01748 -0.01318 3.02177 D2 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D3 0.86294 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D4 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D5 0.76032 0.00009 0.00429 -0.01080 -0.00651 0.75381 D6 2.86721 -0.00014 0.00315 -0.01023 -0.00708 2.86014 D7 0.86294 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D8 2.86721 -0.00014 0.00315 -0.01023 -0.00708 2.86014 D9 -1.30908 -0.00037 0.00202 -0.00966 -0.00764 -1.31672 D10 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D11 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D12 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D13 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D14 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D15 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D16 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D17 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D18 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D19 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D20 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D21 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D22 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D23 0.04776 -0.00025 0.00087 -0.00519 -0.00432 0.04344 D24 0.00228 -0.00007 -0.00031 0.00129 0.00097 0.00325 D25 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 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 0.045468 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686342 0.348391 -1.011861 2 6 0 0.686342 -0.348391 -1.011861 3 1 0 -0.545629 1.423766 -0.950521 4 1 0 -1.158560 0.161138 -1.973670 5 1 0 0.545629 -1.423766 -0.950521 6 1 0 1.158560 -0.161138 -1.973670 7 6 0 -1.663276 -0.086836 0.061570 8 6 0 -1.455489 -0.978327 1.007224 9 1 0 -2.625777 0.392665 -0.000196 10 1 0 -2.226513 -1.233511 1.709257 11 1 0 -0.514616 -1.476396 1.132691 12 6 0 1.663276 0.086836 0.061570 13 6 0 1.455489 0.978327 1.007224 14 1 0 2.625777 -0.392665 -0.000196 15 1 0 2.226513 1.233511 1.709257 16 1 0 0.514616 1.476396 1.132691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539406 0.000000 3 H 1.086275 2.159180 0.000000 4 H 1.087717 2.142045 1.736879 0.000000 5 H 2.159180 1.086275 3.049473 2.542246 0.000000 6 H 2.142045 1.087717 2.542246 2.339424 1.736879 7 C 1.515281 2.596415 2.134335 2.111500 2.773260 8 C 2.535444 3.010144 3.229654 3.205039 2.834723 9 H 2.187883 3.541577 2.508646 2.470006 3.776289 10 H 3.504144 4.083215 4.118363 4.080382 3.846477 11 H 2.821072 2.704404 3.570950 3.570107 2.338090 12 C 2.596415 1.515281 2.773260 3.480011 2.134335 13 C 3.010144 2.535444 2.834723 4.048058 3.229654 14 H 3.541577 2.187883 3.776289 4.303777 2.508646 15 H 4.083215 3.504144 3.846477 5.115921 4.118363 16 H 2.704404 2.821072 2.338090 3.765488 3.570950 6 7 8 9 10 6 H 0.000000 7 C 3.480011 0.000000 8 C 4.048058 1.316128 0.000000 9 H 4.303777 1.077100 2.064967 0.000000 10 H 5.115921 2.084939 1.073521 2.392925 0.000000 11 H 3.765488 2.097045 1.071941 3.038721 1.822639 12 C 2.111500 3.331082 3.428633 4.300386 4.425906 13 C 3.205039 3.428633 3.507462 4.244364 4.352266 14 H 2.470006 4.300386 4.244364 5.309949 5.212865 15 H 4.080382 4.425906 4.352266 5.212865 5.090740 16 H 3.570107 2.886903 3.150035 3.509982 3.897411 11 12 13 14 15 11 H 0.000000 12 C 2.886903 0.000000 13 C 3.150035 1.316128 0.000000 14 H 3.509982 1.077100 2.064967 0.000000 15 H 3.897411 2.084939 1.073521 2.392925 0.000000 16 H 3.127028 2.097045 1.071941 3.038721 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270319 0.720673 1.023129 2 6 0 0.270319 -0.720673 1.023129 3 1 0 -1.354661 0.699797 0.961789 4 1 0 -0.031972 1.169275 1.984937 5 1 0 1.354661 -0.699797 0.961789 6 1 0 0.031972 -1.169275 1.984937 7 6 0 0.270319 1.643458 -0.050303 8 6 0 1.133349 1.338317 -0.995956 9 1 0 -0.099753 2.653100 0.011464 10 1 0 1.472269 2.076375 -1.697989 11 1 0 1.524267 0.348116 -1.121424 12 6 0 -0.270319 -1.643458 -0.050303 13 6 0 -1.133349 -1.338317 -0.995956 14 1 0 0.099753 -2.653100 0.011464 15 1 0 -1.472269 -2.076375 -1.697989 16 1 0 -1.524267 -0.348116 -1.121424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884446 2.6017257 2.1693021 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080805222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001191 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261478 -0.000048613 0.000194293 2 6 0.000261478 0.000048613 0.000194293 3 1 0.000094398 0.000152001 -0.000079709 4 1 0.000120128 0.000049990 -0.000024411 5 1 -0.000094398 -0.000152001 -0.000079709 6 1 -0.000120128 -0.000049990 -0.000024411 7 6 0.000451202 -0.000514347 0.000133050 8 6 -0.000232999 0.000340068 -0.000352595 9 1 0.000003527 -0.000032232 -0.000051683 10 1 0.000067078 0.000020726 0.000118010 11 1 -0.000112446 -0.000086572 0.000063044 12 6 -0.000451202 0.000514347 0.000133050 13 6 0.000232999 -0.000340068 -0.000352595 14 1 -0.000003527 0.000032232 -0.000051683 15 1 -0.000067078 -0.000020726 0.000118010 16 1 0.000112446 0.000086572 0.000063044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514347 RMS 0.000203220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488701 RMS 0.000139792 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=-2.81572793D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 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 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R2 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R3 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R4 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R5 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R6 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R7 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R8 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R9 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R10 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R11 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R12 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R13 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 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 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A2 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A3 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A4 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A5 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A6 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A7 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A8 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 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 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A12 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A13 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A14 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A15 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A16 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A17 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A18 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A19 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A20 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 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 3.02177 0.00011 0.00383 -0.00438 -0.00055 3.02122 D2 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D3 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D4 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D5 0.75381 -0.00011 0.00229 -0.00536 -0.00308 0.75074 D6 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D7 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D8 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D9 -1.31672 -0.00011 0.00211 -0.00511 -0.00300 -1.31972 D10 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D11 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D12 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D13 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01581 D14 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D15 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D16 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D17 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D18 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D19 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01581 D20 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D21 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D22 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D23 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D24 0.00325 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 D25 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 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 0.005595 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686254 0.348136 -1.011405 2 6 0 0.686254 -0.348136 -1.011405 3 1 0 -0.545591 1.423672 -0.949770 4 1 0 -1.157332 0.161792 -1.973981 5 1 0 0.545591 -1.423672 -0.949770 6 1 0 1.157332 -0.161792 -1.973981 7 6 0 -1.663371 -0.088740 0.060497 8 6 0 -1.456958 -0.978646 1.007535 9 1 0 -2.626134 0.389999 -0.003157 10 1 0 -2.228354 -1.231927 1.709900 11 1 0 -0.517000 -1.477967 1.134876 12 6 0 1.663371 0.088740 0.060497 13 6 0 1.456958 0.978646 1.007535 14 1 0 2.626134 -0.389999 -0.003157 15 1 0 2.228354 1.231927 1.709900 16 1 0 0.517000 1.477967 1.134876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539016 0.000000 3 H 1.086446 2.158829 0.000000 4 H 1.087746 2.141352 1.736542 0.000000 5 H 2.158829 1.086446 3.049270 2.542174 0.000000 6 H 2.141352 1.087746 2.542174 2.337172 1.736542 7 C 1.514791 2.595573 2.134822 2.111385 2.771678 8 C 2.535834 3.011149 3.229980 3.206215 2.835365 9 H 2.186653 3.540243 2.508629 2.468524 3.774297 10 H 3.504307 4.084302 4.117978 4.081730 3.847776 11 H 2.823087 2.707556 3.572965 3.572650 2.340469 12 C 2.595573 1.514791 2.771678 3.478621 2.134822 13 C 3.011149 2.535834 2.835365 4.048605 3.229980 14 H 3.540243 2.186653 3.774297 4.301539 2.508629 15 H 4.084302 3.504307 3.847776 5.116545 4.117978 16 H 2.707556 2.823087 2.340469 3.768381 3.572965 6 7 8 9 10 6 H 0.000000 7 C 3.478621 0.000000 8 C 4.048605 1.315834 0.000000 9 H 4.301539 1.077105 2.064379 0.000000 10 H 5.116545 2.084853 1.073554 2.392371 0.000000 11 H 3.768381 2.097238 1.071941 3.038563 1.822065 12 C 2.111385 3.331473 3.431129 4.300543 4.428342 13 C 3.206215 3.431129 3.510256 4.247310 4.354477 14 H 2.468524 4.300543 4.247310 5.309870 5.216269 15 H 4.081730 4.428342 4.354477 5.216269 5.092428 16 H 3.572650 2.891864 3.153994 3.515407 3.900147 11 12 13 14 15 11 H 0.000000 12 C 2.891864 0.000000 13 C 3.153994 1.315834 0.000000 14 H 3.515407 1.077105 2.064379 0.000000 15 H 3.900147 2.084853 1.073554 2.392371 0.000000 16 H 3.131566 2.097238 1.071941 3.038563 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270729 0.720311 1.022606 2 6 0 0.270729 -0.720311 1.022606 3 1 0 -1.355206 0.698519 0.960972 4 1 0 -0.033818 1.168097 1.985183 5 1 0 1.355206 -0.698519 0.960972 6 1 0 0.033818 -1.168097 1.985183 7 6 0 0.270729 1.643589 -0.049296 8 6 0 1.132611 1.340771 -0.996334 9 1 0 -0.099473 2.653071 0.014358 10 1 0 1.469010 2.079715 -1.698699 11 1 0 1.525774 0.351698 -1.123674 12 6 0 -0.270729 -1.643589 -0.049296 13 6 0 -1.132611 -1.340771 -0.996334 14 1 0 0.099473 -2.653071 0.014358 15 1 0 -1.469010 -2.079715 -1.698699 16 1 0 -1.525774 -0.351698 -1.123674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910305 2.5998157 2.1674656 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991380188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000354 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183117 -0.000098295 -0.000133243 2 6 0.000183117 0.000098295 -0.000133243 3 1 0.000003030 0.000036982 0.000068859 4 1 0.000041389 0.000028781 0.000011313 5 1 -0.000003030 -0.000036982 0.000068859 6 1 -0.000041389 -0.000028781 0.000011313 7 6 0.000059348 0.000021083 0.000038886 8 6 -0.000047177 -0.000008729 -0.000058541 9 1 -0.000027402 0.000007820 0.000042965 10 1 -0.000012200 -0.000017248 -0.000012797 11 1 -0.000001405 0.000028882 0.000042557 12 6 -0.000059348 -0.000021083 0.000038886 13 6 0.000047177 0.000008729 -0.000058541 14 1 0.000027402 -0.000007820 0.000042965 15 1 0.000012200 0.000017248 -0.000012797 16 1 0.000001405 -0.000028882 0.000042557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183117 RMS 0.000060159 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 4.1497D-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 0.05129 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 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50280594D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202240 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.58D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R2 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R3 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R4 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R5 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R6 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R7 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R8 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R9 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R10 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R11 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R12 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R13 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 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 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A2 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A3 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A4 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A5 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A6 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A7 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A8 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 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 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A12 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A13 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A14 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A15 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A16 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A17 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A18 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A19 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A20 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 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 3.02122 -0.00003 -0.00054 -0.00385 -0.00439 3.01683 D2 -1.25562 -0.00004 -0.00043 -0.00389 -0.00431 -1.25993 D3 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D4 -1.25562 -0.00004 -0.00043 -0.00389 -0.00431 -1.25993 D5 0.75074 -0.00004 -0.00031 -0.00392 -0.00423 0.74650 D6 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D7 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D8 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D9 -1.31972 0.00000 -0.00029 -0.00250 -0.00278 -1.32251 D10 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D11 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D12 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D13 1.01581 0.00000 0.00012 0.00232 0.00244 1.01824 D14 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D15 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D16 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D17 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D18 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D19 1.01581 0.00000 0.00012 0.00232 0.00244 1.01824 D20 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D21 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D22 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D23 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D24 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 D25 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 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 0.005333 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.697692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686150 0.348486 -1.010837 2 6 0 0.686150 -0.348486 -1.010837 3 1 0 -0.544755 1.423839 -0.946948 4 1 0 -1.156378 0.164207 -1.974131 5 1 0 0.544755 -1.423839 -0.946948 6 1 0 1.156378 -0.164207 -1.974131 7 6 0 -1.664071 -0.089361 0.059975 8 6 0 -1.458360 -0.979558 1.006938 9 1 0 -2.627214 0.388554 -0.004472 10 1 0 -2.230617 -1.233647 1.708065 11 1 0 -0.518118 -1.477902 1.135904 12 6 0 1.664071 0.089361 0.059975 13 6 0 1.458360 0.979558 1.006938 14 1 0 2.627214 -0.388554 -0.004472 15 1 0 2.230617 1.233647 1.708065 16 1 0 0.518118 1.477902 1.135904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539149 0.000000 3 H 1.086490 2.158784 0.000000 4 H 1.087662 2.141425 1.736624 0.000000 5 H 2.158784 1.086490 3.048985 2.543787 0.000000 6 H 2.141425 1.087662 2.543787 2.335958 1.736624 7 C 1.514819 2.595636 2.134605 2.111785 2.770134 8 C 2.536025 3.011410 3.229344 3.207205 2.833289 9 H 2.186802 3.540392 2.509325 2.468450 3.772853 10 H 3.504418 4.084540 4.117458 4.082469 3.845512 11 H 2.823548 2.708199 3.571987 3.574384 2.338995 12 C 2.595636 1.514819 2.770134 3.478236 2.134605 13 C 3.011410 2.536025 2.833289 4.048262 3.229344 14 H 3.540392 2.186802 3.772853 4.301241 2.509325 15 H 4.084540 3.504418 3.845512 5.116054 4.117458 16 H 2.708199 2.823548 2.338995 3.768562 3.571987 6 7 8 9 10 6 H 0.000000 7 C 3.478236 0.000000 8 C 4.048262 1.315867 0.000000 9 H 4.301241 1.077126 2.064194 0.000000 10 H 5.116054 2.084842 1.073555 2.391988 0.000000 11 H 3.768562 2.097350 1.071930 3.038486 1.821999 12 C 2.111785 3.332938 3.433498 4.302185 4.431157 13 C 3.207205 3.433498 3.513601 4.250194 4.358717 14 H 2.468450 4.302185 4.250194 5.311582 5.219721 15 H 4.082469 4.431157 4.358717 5.219721 5.098054 16 H 3.574384 2.894113 3.156297 3.518558 3.903257 11 12 13 14 15 11 H 0.000000 12 C 2.894113 0.000000 13 C 3.156297 1.315867 0.000000 14 H 3.518558 1.077126 2.064194 0.000000 15 H 3.903257 2.084842 1.073555 2.391988 0.000000 16 H 3.132183 2.097350 1.071930 3.038486 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271191 0.720209 1.021918 2 6 0 0.271191 -0.720209 1.021918 3 1 0 -1.355563 0.697514 0.958030 4 1 0 -0.036489 1.167409 1.985213 5 1 0 1.355563 -0.697514 0.958030 6 1 0 0.036489 -1.167409 1.985213 7 6 0 0.271191 1.644255 -0.048893 8 6 0 1.133481 1.342225 -0.995856 9 1 0 -0.098294 2.653971 0.015553 10 1 0 1.470673 2.081985 -1.696983 11 1 0 1.525782 0.353033 -1.124823 12 6 0 -0.271191 -1.644255 -0.048893 13 6 0 -1.133481 -1.342225 -0.995856 14 1 0 0.098294 -2.653971 0.015553 15 1 0 -1.470673 -2.081985 -1.696983 16 1 0 -1.525782 -0.353033 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730928382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055227 0.000003017 -0.000001898 2 6 0.000055227 -0.000003017 -0.000001898 3 1 -0.000012051 0.000018147 0.000007159 4 1 -0.000025806 0.000002199 0.000017496 5 1 0.000012051 -0.000018147 0.000007159 6 1 0.000025806 -0.000002199 0.000017496 7 6 -0.000004098 -0.000069265 0.000001741 8 6 -0.000003067 0.000072030 -0.000031182 9 1 -0.000007737 0.000017833 0.000009589 10 1 -0.000007845 -0.000002284 -0.000003895 11 1 0.000007276 -0.000009066 0.000000990 12 6 0.000004098 0.000069265 0.000001741 13 6 0.000003067 -0.000072030 -0.000031182 14 1 0.000007737 -0.000017833 0.000009589 15 1 0.000007845 0.000002284 -0.000003895 16 1 -0.000007276 0.000009066 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072030 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 0.000111557 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 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=-5.94075701D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037426 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 4.07D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R2 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R3 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R4 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R5 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R6 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R7 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R8 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R9 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R10 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R11 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R12 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R13 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 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 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A2 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A3 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A4 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A5 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A6 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A7 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A8 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 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 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A12 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A13 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A14 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A15 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A16 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A17 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A18 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A19 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A20 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 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 3.01683 -0.00001 0.00000 -0.00021 -0.00021 3.01662 D2 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D3 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D4 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D5 0.74650 0.00001 0.00012 -0.00017 -0.00005 0.74646 D6 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D7 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D8 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D9 -1.32251 0.00000 -0.00006 0.00006 0.00000 -1.32251 D10 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D11 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D12 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D13 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D14 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D15 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D16 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D17 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D18 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D19 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D20 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D21 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D22 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D23 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D24 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 D25 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 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 0.000824 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.535924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3159 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3159 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3997 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9834 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.4042 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.0235 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.1794 -DE/DX = 0.0 ! ! A6 A(4,1,7) 107.3371 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.3997 -DE/DX = 0.0 ! ! A8 A(1,2,6) 107.9834 -DE/DX = 0.0 ! ! A9 A(1,2,12) 116.4042 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.0235 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.1794 -DE/DX = 0.0 ! ! A12 A(6,2,12) 107.3371 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.1088 -DE/DX = 0.0 ! ! A14 A(1,7,9) 113.9985 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8822 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1751 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5626 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2548 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.1088 -DE/DX = 0.0 ! ! A20 A(2,12,14) 113.9985 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1751 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5626 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 172.8515 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -72.1885 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 48.5387 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -72.1885 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 42.7715 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 163.4988 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 48.5387 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 163.4988 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -75.774 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 1.5644 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -177.2335 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -122.8611 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 58.341 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 122.6355 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -56.1624 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 1.5644 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -177.2335 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -122.8611 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 58.341 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.6355 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -56.1624 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -178.6773 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 2.3561 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.0685 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -178.898 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -178.6773 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 2.3561 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0685 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -178.898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686150 0.348486 -1.010837 2 6 0 0.686150 -0.348486 -1.010837 3 1 0 -0.544755 1.423839 -0.946948 4 1 0 -1.156378 0.164207 -1.974131 5 1 0 0.544755 -1.423839 -0.946948 6 1 0 1.156378 -0.164207 -1.974131 7 6 0 -1.664071 -0.089361 0.059975 8 6 0 -1.458360 -0.979558 1.006938 9 1 0 -2.627214 0.388554 -0.004472 10 1 0 -2.230617 -1.233647 1.708065 11 1 0 -0.518118 -1.477902 1.135904 12 6 0 1.664071 0.089361 0.059975 13 6 0 1.458360 0.979558 1.006938 14 1 0 2.627214 -0.388554 -0.004472 15 1 0 2.230617 1.233647 1.708065 16 1 0 0.518118 1.477902 1.135904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539149 0.000000 3 H 1.086490 2.158784 0.000000 4 H 1.087662 2.141425 1.736624 0.000000 5 H 2.158784 1.086490 3.048985 2.543787 0.000000 6 H 2.141425 1.087662 2.543787 2.335958 1.736624 7 C 1.514819 2.595636 2.134605 2.111785 2.770134 8 C 2.536025 3.011410 3.229344 3.207205 2.833289 9 H 2.186802 3.540392 2.509325 2.468450 3.772853 10 H 3.504418 4.084540 4.117458 4.082469 3.845512 11 H 2.823548 2.708199 3.571987 3.574384 2.338995 12 C 2.595636 1.514819 2.770134 3.478236 2.134605 13 C 3.011410 2.536025 2.833289 4.048262 3.229344 14 H 3.540392 2.186802 3.772853 4.301241 2.509325 15 H 4.084540 3.504418 3.845512 5.116054 4.117458 16 H 2.708199 2.823548 2.338995 3.768562 3.571987 6 7 8 9 10 6 H 0.000000 7 C 3.478236 0.000000 8 C 4.048262 1.315867 0.000000 9 H 4.301241 1.077126 2.064194 0.000000 10 H 5.116054 2.084842 1.073555 2.391988 0.000000 11 H 3.768562 2.097350 1.071930 3.038486 1.821999 12 C 2.111785 3.332938 3.433498 4.302185 4.431157 13 C 3.207205 3.433498 3.513601 4.250194 4.358717 14 H 2.468450 4.302185 4.250194 5.311582 5.219721 15 H 4.082469 4.431157 4.358717 5.219721 5.098054 16 H 3.574384 2.894113 3.156297 3.518558 3.903257 11 12 13 14 15 11 H 0.000000 12 C 2.894113 0.000000 13 C 3.156297 1.315867 0.000000 14 H 3.518558 1.077126 2.064194 0.000000 15 H 3.903257 2.084842 1.073555 2.391988 0.000000 16 H 3.132183 2.097350 1.071930 3.038486 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271191 0.720209 1.021918 2 6 0 0.271191 -0.720209 1.021918 3 1 0 -1.355563 0.697514 0.958030 4 1 0 -0.036489 1.167409 1.985213 5 1 0 1.355563 -0.697514 0.958030 6 1 0 0.036489 -1.167409 1.985213 7 6 0 0.271191 1.644255 -0.048893 8 6 0 1.133481 1.342225 -0.995856 9 1 0 -0.098294 2.653971 0.015553 10 1 0 1.470673 2.081985 -1.696983 11 1 0 1.525782 0.353033 -1.124823 12 6 0 -0.271191 -1.644255 -0.048893 13 6 0 -1.133481 -1.342225 -0.995856 14 1 0 0.098294 -2.653971 0.015553 15 1 0 -1.470673 -2.081985 -1.696983 16 1 0 -1.525782 -0.353033 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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 5.429769 0.257304 0.382916 0.390280 -0.042191 -0.041988 2 C 0.257304 5.429769 -0.042191 -0.041988 0.382916 0.390280 3 H 0.382916 -0.042191 0.509656 -0.028477 0.003381 -0.001064 4 H 0.390280 -0.041988 -0.028477 0.506690 -0.001064 -0.003295 5 H -0.042191 0.382916 0.003381 -0.001064 0.509656 -0.028477 6 H -0.041988 0.390280 -0.001064 -0.003295 -0.028477 0.506690 7 C 0.268280 -0.072174 -0.048593 -0.050645 -0.002282 0.003276 8 C -0.069816 -0.003172 0.000876 0.001054 0.002151 -0.000034 9 H -0.042417 0.002274 -0.000361 -0.000821 0.000023 -0.000028 10 H 0.002537 0.000014 -0.000053 -0.000058 -0.000044 0.000000 11 H -0.002900 -0.001321 0.000042 0.000025 0.000036 0.000093 12 C -0.072174 0.268280 -0.002282 0.003276 -0.048593 -0.050645 13 C -0.003172 -0.069816 0.002151 -0.000034 0.000876 0.001054 14 H 0.002274 -0.042417 0.000023 -0.000028 -0.000361 -0.000821 15 H 0.000014 0.002537 -0.000044 0.000000 -0.000053 -0.000058 16 H -0.001321 -0.002900 0.000036 0.000093 0.000042 0.000025 7 8 9 10 11 12 1 C 0.268280 -0.069816 -0.042417 0.002537 -0.002900 -0.072174 2 C -0.072174 -0.003172 0.002274 0.000014 -0.001321 0.268280 3 H -0.048593 0.000876 -0.000361 -0.000053 0.000042 -0.002282 4 H -0.050645 0.001054 -0.000821 -0.000058 0.000025 0.003276 5 H -0.002282 0.002151 0.000023 -0.000044 0.000036 -0.048593 6 H 0.003276 -0.000034 -0.000028 0.000000 0.000093 -0.050645 7 C 5.255862 0.548284 0.403811 -0.052350 -0.049626 0.003953 8 C 0.548284 5.202859 -0.044973 0.397001 0.396640 -0.001534 9 H 0.403811 -0.044973 0.465880 -0.002727 0.002265 -0.000068 10 H -0.052350 0.397001 -0.002727 0.468710 -0.021470 0.000007 11 H -0.049626 0.396640 0.002265 -0.021470 0.455065 0.001306 12 C 0.003953 -0.001534 -0.000068 0.000007 0.001306 5.255862 13 C -0.001534 -0.002597 0.000024 0.000034 0.001269 0.548284 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403811 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052350 16 H 0.001306 0.001269 0.000027 0.000010 0.000022 -0.049626 13 14 15 16 1 C -0.003172 0.002274 0.000014 -0.001321 2 C -0.069816 -0.042417 0.002537 -0.002900 3 H 0.002151 0.000023 -0.000044 0.000036 4 H -0.000034 -0.000028 0.000000 0.000093 5 H 0.000876 -0.000361 -0.000053 0.000042 6 H 0.001054 -0.000821 -0.000058 0.000025 7 C -0.001534 -0.000068 0.000007 0.001306 8 C -0.002597 0.000024 0.000034 0.001269 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001269 0.000027 0.000010 0.000022 12 C 0.548284 0.403811 -0.052350 -0.049626 13 C 5.202859 -0.044973 0.397001 0.396640 14 H -0.044973 0.465880 -0.002727 0.002265 15 H 0.397001 -0.002727 0.468710 -0.021470 16 H 0.396640 0.002265 -0.021470 0.455065 Mulliken charges: 1 1 C -0.457396 2 C -0.457396 3 H 0.223983 4 H 0.224993 5 H 0.223983 6 H 0.224993 7 C -0.207508 8 C -0.428067 9 H 0.217092 10 H 0.208387 11 H 0.218517 12 C -0.207508 13 C -0.428067 14 H 0.217092 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 -0.008420 2 C -0.008420 7 C 0.009583 8 C -0.001163 12 C 0.009583 13 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9718 YY= -37.2211 ZZ= -38.4502 XY= -1.6616 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4241 YY= 1.3266 ZZ= 0.0975 XY= -1.6616 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3652 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3565 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1976 XYZ= -3.9482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2784 YYYY= -443.9221 ZZZZ= -243.1680 XXXY= -75.6847 XXXZ= 0.0000 YYYX= -72.1072 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0515 XXZZ= -67.5358 YYZZ= -113.3217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.9658 N-N= 2.237730928382D+02 E-N=-9.858041601150D+02 KE= 2.312702643839D+02 Symmetry A KE= 1.167389292535D+02 Symmetry B KE= 1.145313351305D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|BL2011|11-Mar-20 14|0||# opt hf/3-21g geom=connectivity||gauche attempt 1||0,1|C,-0.686 1504681,0.3484855543,-1.0108366539|C,0.6861504681,-0.3484855543,-1.010 8366539|H,-0.5447551796,1.4238394578,-0.9469482446|H,-1.1563783801,0.1 64206971,-1.9741313469|H,0.5447551796,-1.4238394578,-0.9469482446|H,1. 1563783801,-0.164206971,-1.9741313469|C,-1.6640712226,-0.0893612517,0. 059974959|C,-1.4583602019,-0.9795580268,1.006937888|H,-2.627213626,0.3 885537462,-0.0044718337|H,-2.2306171146,-1.2336471839,1.7080648697|H,- 0.5181184396,-1.4779023571,1.1359041817|C,1.6640712226,0.0893612517,0. 059974959|C,1.4583602019,0.9795580268,1.006937888|H,2.627213626,-0.388 5537462,-0.0044718337|H,2.2306171146,1.2336471839,1.7080648697|H,0.518 1184396,1.4779023571,1.1359041817||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Dipole=0.,0.,-0.179282 4|Quadrupole=0.6925902,-0.7650655,0.0724753,-1.428468,0.,0.|PG=C02 [X( C6H10)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 15:42:10 2014.