Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2156. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88745 -1.0265 -0.81332 H -2.95309 -1.06218 -0.72367 C -1.07476 -0.04228 0.04834 H -0.97066 0.88628 -0.47304 H -1.583 0.12408 0.97512 C 0.31957 -0.63393 0.32652 H 0.88423 0.0499 0.9252 H 0.21546 -1.5625 0.84789 C -1.25294 -1.84741 -1.68513 H -0.1873 -1.81173 -1.77479 H -1.8176 -2.53125 -2.28382 C 1.05105 -0.87337 -1.00735 H 2.1184 -0.8119 -1.05074 C 0.3429 -1.16193 -2.12621 H -0.72445 -1.2234 -2.08282 H 0.85114 -1.32828 -3.05299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 30.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 150.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -150.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(6,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0002 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 -1.887452 -1.026496 -0.813320 2 1 0 -2.953092 -1.062179 -0.723665 3 6 0 -1.074764 -0.042279 0.048339 4 1 0 -0.970658 0.886284 -0.473035 5 1 0 -1.583000 0.124081 0.975119 6 6 0 0.319567 -0.633935 0.326518 7 1 0 0.884227 0.049904 0.925203 8 1 0 0.215461 -1.562498 0.847892 9 6 0 -1.252939 -1.847414 -1.685131 10 1 0 -0.187299 -1.811730 -1.774787 11 1 0 -1.817598 -2.531253 -2.283816 12 6 0 1.051046 -0.873370 -1.007353 13 1 0 2.118398 -0.811900 -1.050740 14 6 0 0.342902 -1.161926 -2.126207 15 1 0 -0.724449 -1.223396 -2.082819 16 1 0 0.851138 -1.328283 -3.052987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 2.483995 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 3.444314 4.322095 2.148263 2.468846 2.468846 8 H 2.732978 3.572092 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.003658 3.327561 10 H 2.105120 3.052261 2.691159 3.096367 3.641061 11 H 2.105120 2.425200 3.490808 3.959267 4.210284 12 C 2.948875 4.018613 2.514809 2.732978 3.444314 13 H 4.018613 5.088185 3.463607 3.572092 4.322095 14 C 2.591619 3.583385 2.827019 2.941697 3.870547 15 H 1.732909 2.615366 2.461624 2.665103 3.450187 16 H 3.550642 4.468637 3.870546 3.857383 4.925447 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 2.827019 3.870547 2.941697 0.000000 10 H 2.461624 3.450187 2.665103 1.070000 0.000000 11 H 3.870547 4.925447 3.857384 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 2.591620 1.732909 13 H 2.272510 2.483995 2.790944 3.583385 2.615366 14 C 2.509019 3.327561 3.003658 1.791968 0.909315 15 H 2.691159 3.641061 3.096367 0.909315 0.854137 16 H 3.490808 4.210284 3.959268 2.562745 1.716353 11 12 13 14 15 11 H 0.000000 12 C 3.550642 0.000000 13 H 4.468637 1.070000 0.000000 14 C 2.562745 1.355200 2.105120 0.000000 15 H 1.716352 2.105120 3.052261 1.070000 0.000000 16 H 3.026700 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474430 -0.040809 0.004698 2 1 0 2.544041 -0.014311 0.016096 3 6 0 0.668987 1.216595 0.381255 4 1 0 0.479368 1.216595 1.434320 5 1 0 1.228613 2.090247 0.119622 6 6 0 -0.668988 1.216595 -0.381255 7 1 0 -1.228614 2.090246 -0.119621 8 1 0 -0.479369 1.216595 -1.434320 9 6 0 0.828513 -1.180886 -0.341108 10 1 0 -0.241098 -1.207385 -0.352504 11 1 0 1.388139 -2.054537 -0.602743 12 6 0 -1.474430 -0.040810 -0.004698 13 1 0 -2.544041 -0.014313 -0.016096 14 6 0 -0.828512 -1.180887 0.341108 15 1 0 0.241099 -1.207385 0.352504 16 1 0 -1.388137 -2.054538 0.602745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373041 2.6292970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857724987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.009836438 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 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 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484742 0.412172 0.309623 -0.057976 -0.040888 -0.103940 2 H 0.412172 0.422575 -0.025382 0.000319 -0.000976 0.002461 3 C 0.309623 -0.025382 5.473728 0.391505 0.377190 0.210388 4 H -0.057976 0.000319 0.391505 0.503203 -0.025563 -0.054040 5 H -0.040888 -0.000976 0.377190 -0.025563 0.502183 -0.033481 6 C -0.103940 0.002461 0.210388 -0.054040 -0.033481 5.473728 7 H 0.004551 -0.000044 -0.033481 0.000467 -0.003746 0.377189 8 H -0.007446 0.000196 -0.054040 0.002980 0.000467 0.391505 9 C 0.526017 -0.041535 -0.131918 -0.004262 0.004917 0.030684 10 H -0.005553 0.002209 -0.013654 -0.000915 0.000388 0.020809 11 H -0.028927 -0.003487 0.002787 0.000050 -0.000079 -0.000568 12 C 0.023437 -0.000165 -0.103940 -0.007446 0.004551 0.309623 13 H -0.000165 0.000000 0.002461 0.000196 -0.000044 -0.025382 14 C -0.108051 -0.000621 0.030684 0.011675 -0.001362 -0.131918 15 H -0.146138 -0.002575 0.020809 0.004336 -0.000690 -0.013654 16 H 0.002212 0.000002 -0.000568 -0.000124 0.000008 0.002787 7 8 9 10 11 12 1 C 0.004551 -0.007446 0.526017 -0.005553 -0.028927 0.023437 2 H -0.000044 0.000196 -0.041535 0.002209 -0.003487 -0.000165 3 C -0.033481 -0.054040 -0.131918 -0.013654 0.002787 -0.103940 4 H 0.000467 0.002980 -0.004262 -0.000915 0.000050 -0.007446 5 H -0.003746 0.000467 0.004917 0.000388 -0.000079 0.004551 6 C 0.377189 0.391505 0.030684 0.020809 -0.000568 0.309623 7 H 0.502183 -0.025563 -0.001362 -0.000690 0.000008 -0.040888 8 H -0.025563 0.503203 0.011675 0.004336 -0.000124 -0.057976 9 C -0.001362 0.011675 6.670537 0.656750 0.337460 -0.108051 10 H -0.000690 0.004336 0.656750 0.989375 -0.033573 -0.146138 11 H 0.000008 -0.000124 0.337460 -0.033573 0.400725 0.002212 12 C -0.040888 -0.057976 -0.108051 -0.146138 0.002212 5.484742 13 H -0.000976 0.000319 -0.000621 -0.002575 0.000002 0.412172 14 C 0.004917 -0.004262 -0.797764 -0.481887 0.025018 0.526017 15 H 0.000388 -0.000915 -0.481887 -0.459111 0.021145 -0.005553 16 H -0.000079 0.000050 0.025018 0.021145 -0.001514 -0.028927 13 14 15 16 1 C -0.000165 -0.108051 -0.146138 0.002212 2 H 0.000000 -0.000621 -0.002575 0.000002 3 C 0.002461 0.030684 0.020809 -0.000568 4 H 0.000196 0.011675 0.004336 -0.000124 5 H -0.000044 -0.001362 -0.000690 0.000008 6 C -0.025382 -0.131918 -0.013654 0.002787 7 H -0.000976 0.004917 0.000388 -0.000079 8 H 0.000319 -0.004262 -0.000915 0.000050 9 C -0.000621 -0.797764 -0.481887 0.025018 10 H -0.002575 -0.481887 -0.459111 0.021145 11 H 0.000002 0.025018 0.021145 -0.001514 12 C 0.412172 0.526017 -0.005553 -0.028927 13 H 0.422575 -0.041535 0.002209 -0.003487 14 C -0.041535 6.670538 0.656750 0.337460 15 H 0.002209 0.656750 0.989375 -0.033573 16 H -0.003487 0.337460 -0.033573 0.400725 Mulliken charges: 1 1 C -0.263671 2 H 0.234850 3 C -0.456191 4 H 0.235596 5 H 0.217125 6 C -0.456191 7 H 0.217125 8 H 0.235597 9 C -0.695659 10 H 0.449084 11 H 0.278866 12 C -0.263671 13 H 0.234850 14 C -0.695660 15 H 0.449084 16 H 0.278866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028821 3 C -0.003469 6 C -0.003469 9 C 0.032290 12 C -0.028821 14 C 0.032290 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6379 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2871 YYYY= -294.5711 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2797 XXZZ= -77.8032 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857724987D+02 E-N=-1.024390576246D+03 KE= 2.328571985882D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003351765 0.001865246 0.041349080 2 1 -0.001317790 0.006833063 -0.008652683 3 6 -0.020011419 -0.031112087 -0.007961102 4 1 0.003251228 0.010997234 -0.005575596 5 1 -0.008694487 0.006028060 0.007747827 6 6 0.018543099 0.008987318 -0.031736051 7 1 0.009302652 0.003135687 0.008694169 8 1 -0.003213234 -0.010424740 0.006602792 9 6 -0.334881739 -0.290583661 0.195768253 10 1 -0.099920390 -0.384663196 0.185586897 11 1 0.006794075 0.001138909 -0.012608185 12 6 0.005734758 0.034042982 0.023079033 13 1 0.001041899 -0.010990236 0.001193646 14 6 0.336089927 0.308789397 -0.163102907 15 1 0.098088198 0.357054221 -0.235124197 16 1 -0.007455011 -0.011098198 -0.005260977 ------------------------------------------------------------------- Cartesian Forces: Max 0.384663196 RMS 0.134027792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 1.127899133 RMS 0.434914474 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=-3.52776772D+00 EMin= 2.36824094D-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)= 0.29431946 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331835 RMS(Int)= 0.00078908 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R2 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R3 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R4 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R5 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R6 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R7 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R8 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R9 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R10 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R11 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R12 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R13 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R14 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R15 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 A1 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A2 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A3 2.09440 1.10516 0.00000 0.12128 0.12112 2.21551 A4 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A5 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A6 1.91063 0.67214 0.00000 0.07388 0.07378 1.98441 A7 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A8 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A9 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A10 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A11 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A12 1.91063 0.67214 0.00000 0.07388 0.07378 1.98441 A13 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A14 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A15 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A16 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A17 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A18 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A19 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A20 2.09440 1.10516 0.00000 0.12128 0.12112 2.21551 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A23 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D2 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D3 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D4 1.57080 0.57061 0.00000 0.06649 0.06779 1.63858 D5 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D6 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D7 3.14159 0.49355 0.00000 0.05718 0.05717 -3.08442 D8 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D9 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D10 3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D11 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D12 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D13 1.04720 1.12790 0.00000 0.12976 0.12796 1.17516 D14 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D15 3.14159 -0.00341 0.00000 0.00080 0.00197 -3.13962 D16 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D17 -1.04720 0.22208 0.00000 0.02633 0.02695 -1.02025 D18 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D19 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D20 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D21 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D22 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D23 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D24 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D25 1.57080 0.57061 0.00000 0.06649 0.06779 1.63858 D26 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D27 3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D28 3.14159 0.49355 0.00000 0.05718 0.05717 -3.08442 D29 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 Item Value Threshold Converged? Maximum Force 1.127899 0.000450 NO RMS Force 0.434914 0.000300 NO Maximum Displacement 1.039350 0.001800 NO RMS Displacement 0.318618 0.001200 NO Predicted change in Energy=-1.440705D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014329 -1.078843 -0.733552 2 1 0 -3.064312 -1.007605 -0.540150 3 6 0 -1.091809 -0.081353 0.042069 4 1 0 -0.971243 0.845550 -0.480153 5 1 0 -1.599814 0.083847 0.969941 6 6 0 0.334995 -0.619226 0.289071 7 1 0 0.899449 0.066159 0.887356 8 1 0 0.214363 -1.547118 0.809518 9 6 0 -1.622935 -2.047166 -1.594648 10 1 0 -0.594491 -2.218503 -1.801106 11 1 0 -2.360062 -2.675482 -2.049718 12 6 0 1.180512 -0.782026 -1.017151 13 1 0 2.241448 -0.688212 -0.914409 14 6 0 0.710951 -0.991511 -2.269330 15 1 0 -0.332373 -1.044394 -2.465176 16 1 0 1.401138 -1.070505 -3.083351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070020 0.000000 3 C 1.564487 2.255591 0.000000 4 H 2.203527 2.796198 1.070702 0.000000 5 H 2.103702 2.369894 1.070657 1.754442 0.000000 6 C 2.603139 3.520473 1.544696 2.107968 2.168267 7 H 3.525405 4.347660 2.168267 2.444795 2.500690 8 H 2.750894 3.586418 2.107968 2.965430 2.444795 9 C 1.353634 2.066451 2.612538 3.167745 3.334496 10 H 2.110553 3.025938 2.865663 3.357868 3.740346 11 H 2.097875 2.357239 3.565605 4.097563 4.160555 12 C 3.221109 4.277493 2.603139 2.750894 3.525405 13 H 4.277493 5.328525 3.520473 3.586417 4.347660 14 C 3.129440 4.152461 3.069348 3.066875 4.121760 15 H 2.414267 3.342240 2.791141 2.814313 3.831366 16 H 4.145725 5.139267 4.118428 4.009500 5.173723 6 7 8 9 10 6 C 0.000000 7 H 1.070657 0.000000 8 H 1.070702 1.754442 0.000000 9 C 3.069348 4.121760 3.066875 0.000000 10 H 2.791141 3.831366 2.814313 1.062863 0.000000 11 H 4.118429 5.173724 4.009501 1.070153 1.840620 12 C 1.564487 2.103702 2.203527 3.129440 2.414267 13 H 2.255591 2.369894 2.796198 4.152461 3.342240 14 C 2.612538 3.334496 3.167745 2.648891 1.851734 15 H 2.865663 3.740346 3.357868 1.851734 1.374127 16 H 3.565605 4.160554 4.097563 3.509290 2.635258 11 12 13 14 15 11 H 0.000000 12 C 4.145725 0.000000 13 H 5.139267 1.070020 0.000000 14 C 3.509289 1.353634 2.066451 0.000000 15 H 2.635257 2.110553 3.025938 1.062863 0.000000 16 H 4.217935 2.097875 2.357239 1.070153 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606456 0.002548 0.114821 2 1 0 2.648635 0.172153 0.288140 3 6 0 0.643069 1.194843 0.427766 4 1 0 0.318527 1.193827 1.448097 5 1 0 1.228981 2.068891 0.230147 6 6 0 -0.643069 1.194843 -0.427766 7 1 0 -1.228981 2.068891 -0.230147 8 1 0 -0.318527 1.193827 -1.448097 9 6 0 1.266591 -1.207749 -0.387174 10 1 0 0.259339 -1.438153 -0.636239 11 1 0 2.030510 -1.934571 -0.569888 12 6 0 -1.606456 0.002548 -0.114821 13 1 0 -2.648635 0.172152 -0.288140 14 6 0 -1.266591 -1.207749 0.387173 15 1 0 -0.259338 -1.438153 0.636239 16 1 0 -2.030510 -1.934571 0.569890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311216 3.3585295 2.2093625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8094218537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 0.046686 0.000000 Ang= 5.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.627572004 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025821239 -0.019977614 -0.021049133 2 1 -0.003557327 0.007560356 0.001129417 3 6 -0.005137276 -0.025828144 -0.017406634 4 1 -0.009215193 0.009319516 -0.007022015 5 1 0.001046079 0.007039867 0.010824755 6 6 0.003333450 -0.001352162 -0.031361350 7 1 -0.000212318 0.005523261 0.011716553 8 1 0.009092903 -0.011162092 0.003715996 9 6 -0.035809293 0.008348271 0.048261555 10 1 -0.025836066 -0.030823045 0.014880750 11 1 -0.002118921 -0.002856849 -0.001275319 12 6 -0.027582040 -0.006554164 -0.026555266 13 1 0.003851173 -0.003132586 0.006814992 14 6 0.038718169 0.035482871 0.030381842 15 1 0.025652595 0.028058647 -0.019840724 16 1 0.001952824 0.000353868 -0.003215421 ------------------------------------------------------------------- Cartesian Forces: Max 0.048261555 RMS 0.018819140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130217129 RMS 0.047380491 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)= 0.34559996 RMS(Int)= 0.02039777 Iteration 2 RMS(Cart)= 0.04638816 RMS(Int)= 0.00208874 Iteration 3 RMS(Cart)= 0.00113286 RMS(Int)= 0.00205891 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R2 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R3 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R4 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R5 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R6 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R7 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R8 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R9 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R10 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R11 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R12 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R13 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R14 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R15 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 A1 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A2 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A3 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A4 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A5 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A6 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A7 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A8 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A9 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A10 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A11 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A12 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A13 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A14 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A15 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A16 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A17 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A18 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A19 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A20 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A22 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A23 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D2 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D3 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D4 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D5 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D6 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D7 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D8 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D9 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D10 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D11 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97096 D12 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D13 1.17516 0.10558 0.15656 0.00000 0.15176 1.32692 D14 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D15 -3.13962 -0.00392 0.00242 0.00000 0.00558 -3.13404 D16 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D17 -1.02025 0.03175 0.03297 0.00000 0.03460 -0.98565 D18 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D19 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D20 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D21 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D22 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D23 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D24 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D25 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D26 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D27 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D28 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D29 0.01846 0.01112 0.02258 0.00000 0.02260 0.04105 Item Value Threshold Converged? Maximum Force 0.130217 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.171007 0.001800 NO RMS Displacement 0.379031 0.001200 NO Predicted change in Energy=-7.867589D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154682 -1.168729 -0.659206 2 1 0 -3.161237 -0.969119 -0.355894 3 6 0 -1.113784 -0.155673 -0.001559 4 1 0 -0.975722 0.768397 -0.526226 5 1 0 -1.623620 0.005844 0.926885 6 6 0 0.352128 -0.617855 0.201811 7 1 0 0.918327 0.069898 0.797163 8 1 0 0.213810 -1.545783 0.719556 9 6 0 -2.066028 -2.262681 -1.448224 10 1 0 -1.143807 -2.674846 -1.749590 11 1 0 -2.965380 -2.777630 -1.715847 12 6 0 1.321939 -0.675948 -1.062445 13 1 0 2.349770 -0.554975 -0.790553 14 6 0 1.154604 -0.767568 -2.400632 15 1 0 0.204362 -0.777631 -2.856845 16 1 0 2.020808 -0.752090 -3.029185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070045 0.000000 3 C 1.594444 2.231437 0.000000 4 H 2.271583 2.797222 1.071561 0.000000 5 H 2.043852 2.227182 1.071461 1.764311 0.000000 6 C 2.707196 3.574655 1.550441 2.053026 2.195066 7 H 3.619198 4.364853 2.195066 2.413852 2.546061 8 H 2.766389 3.588883 2.053026 2.884855 2.413852 9 C 1.351717 2.016425 2.727470 3.350564 3.314072 10 H 2.116410 2.986958 3.066390 3.657976 3.818355 11 H 2.088608 2.271243 3.638935 4.236537 4.065966 12 C 3.534450 4.547971 2.707196 2.766389 3.619198 13 H 4.547971 5.543613 3.574655 3.588883 4.364853 14 C 3.760967 4.779965 3.357908 3.226588 4.403302 15 H 3.247717 4.197462 3.205776 3.035554 4.274572 16 H 4.819244 5.834996 4.398625 4.189973 5.432018 6 7 8 9 10 6 C 0.000000 7 H 1.071461 0.000000 8 H 1.071561 1.764311 0.000000 9 C 3.357909 4.403302 3.226589 0.000000 10 H 3.205776 4.274573 3.035554 1.054131 0.000000 11 H 4.398625 5.432018 4.189974 1.070340 1.824782 12 C 1.594444 2.043852 2.271583 3.760967 3.247717 13 H 2.231437 2.227182 2.797222 4.779965 4.197462 14 C 2.727470 3.314072 3.350564 3.676264 3.056838 15 H 3.066389 3.818355 3.657976 3.056838 2.577402 16 H 3.638935 4.065965 4.236537 4.635035 3.917798 11 12 13 14 15 11 H 0.000000 12 C 4.819244 0.000000 13 H 5.834996 1.070045 0.000000 14 C 4.635035 1.351717 2.016425 0.000000 15 H 3.917797 2.116410 2.986958 1.054131 0.000000 16 H 5.539832 2.088608 2.271243 1.070340 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754769 0.029983 0.209447 2 1 0 2.720101 0.359409 0.532878 3 6 0 0.627641 1.130678 0.455010 4 1 0 0.184396 1.126713 1.430593 5 1 0 1.233370 2.003374 0.315285 6 6 0 -0.627641 1.130678 -0.455010 7 1 0 -1.233371 2.003374 -0.315284 8 1 0 -0.184396 1.126714 -1.430592 9 6 0 1.799588 -1.188292 -0.374452 10 1 0 0.966335 -1.622167 -0.852612 11 1 0 2.737668 -1.701543 -0.421437 12 6 0 -1.754769 0.029982 -0.209447 13 1 0 -2.720102 0.359408 -0.532878 14 6 0 -1.799587 -1.188292 0.374452 15 1 0 -0.966335 -1.622167 0.852611 16 1 0 -2.737668 -1.701542 0.421439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186204 2.3813297 1.7873180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047560416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 0.040642 0.000000 Ang= 4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652176132 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014333886 -0.016527962 -0.020877166 2 1 -0.003745544 0.012119928 0.002104215 3 6 -0.002484871 -0.022187856 -0.025925012 4 1 -0.022575047 0.008930833 -0.010323027 5 1 0.010566005 0.011197061 0.014160251 6 6 0.000320671 -0.010422613 -0.032586012 7 1 -0.009393680 0.006467588 0.017534426 8 1 0.022226554 -0.014181848 0.000901438 9 6 0.004347230 0.040200612 0.035715080 10 1 0.012309624 -0.004008206 -0.009150096 11 1 -0.000141932 -0.002668342 -0.001250019 12 6 -0.016000532 -0.008585232 -0.024181946 13 1 0.004237245 -0.004710843 0.011189399 14 6 -0.001061063 0.009315534 0.053128631 15 1 -0.012925849 -0.005276895 -0.007509620 16 1 -0.000012696 0.000338241 -0.002930543 ------------------------------------------------------------------- Cartesian Forces: Max 0.053128631 RMS 0.016525839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040824779 RMS 0.014947916 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 1.00334 RFO step: Lambda=-3.28536981D-02 EMin= 2.36434021D-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)= 0.15333808 RMS(Int)= 0.00905950 Iteration 2 RMS(Cart)= 0.01103072 RMS(Int)= 0.00165281 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165214 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R2 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R3 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R4 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R5 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R6 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R7 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R8 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R9 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R10 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R11 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R12 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R13 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R14 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R15 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 A1 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A2 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A3 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A4 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A5 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A6 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A7 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A8 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A9 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A10 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A11 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A12 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A13 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A14 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A15 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A16 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A17 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A18 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A19 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A20 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A23 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D2 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D3 2.67788 -0.00379 -0.01530 -0.05393 -0.06685 2.61102 D4 1.72506 0.00305 -0.04308 0.03148 -0.01331 1.71175 D5 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D6 -0.38580 -0.00539 -0.03666 -0.09931 -0.13287 -0.51867 D7 -3.01450 -0.00480 -0.03484 -0.08379 -0.11916 -3.13366 D8 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 D9 0.04920 -0.00382 -0.01348 -0.04057 -0.05353 -0.00434 D10 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D11 -2.97096 -0.00368 -0.04643 0.09514 0.05132 -2.91964 D12 -0.90356 -0.00094 -0.03920 0.06704 0.02701 -0.87655 D13 1.32692 -0.01023 -0.07561 0.09604 0.02399 1.35091 D14 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D15 -3.13404 0.00836 -0.00278 0.03803 0.03003 -3.10401 D16 -0.90356 -0.00094 -0.03920 0.06704 0.02701 -0.87655 D17 -0.98565 0.00288 -0.01724 0.09423 0.07864 -0.90700 D18 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D19 -2.97095 -0.00368 -0.04643 0.09514 0.05132 -2.91964 D20 2.67788 -0.00379 -0.01530 -0.05393 -0.06685 2.61102 D21 -0.38580 -0.00539 -0.03666 -0.09931 -0.13287 -0.51867 D22 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D23 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D24 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D25 1.72506 0.00305 -0.04308 0.03148 -0.01331 1.71175 D26 0.04920 -0.00382 -0.01348 -0.04057 -0.05353 -0.00434 D27 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D28 -3.01450 -0.00480 -0.03484 -0.08380 -0.11916 -3.13366 D29 0.04105 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.561858 0.001800 NO RMS Displacement 0.154976 0.001200 NO Predicted change in Energy=-7.164482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140990 -1.147014 -0.644132 2 1 0 -3.141591 -0.982095 -0.284050 3 6 0 -1.121297 -0.171148 -0.026731 4 1 0 -1.143724 0.764787 -0.569444 5 1 0 -1.517757 -0.003640 0.965218 6 6 0 0.357720 -0.631330 0.175040 7 1 0 0.814548 0.110786 0.815177 8 1 0 0.378912 -1.585880 0.684353 9 6 0 -1.982520 -2.131804 -1.510225 10 1 0 -1.041996 -2.391702 -1.927851 11 1 0 -2.840586 -2.706638 -1.801838 12 6 0 1.309808 -0.674144 -1.035319 13 1 0 2.333808 -0.486487 -0.762795 14 6 0 1.071888 -0.886525 -2.317243 15 1 0 0.101610 -1.074954 -2.704024 16 1 0 1.893657 -0.858604 -3.006927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076132 0.000000 3 C 1.540543 2.192131 0.000000 4 H 2.157568 2.669180 1.082134 0.000000 5 H 2.070201 2.270437 1.081297 1.756579 0.000000 6 C 2.679650 3.546685 1.562040 2.181223 2.129740 7 H 3.528009 4.248967 2.129740 2.485905 2.339926 8 H 2.882253 3.700851 2.181223 3.068561 2.485905 9 C 1.321000 2.041759 2.605117 3.158938 3.297409 10 H 2.098802 3.016185 2.924279 3.437883 3.781407 11 H 2.064497 2.316966 3.540575 4.055728 4.088114 12 C 3.504945 4.524842 2.679650 2.882253 3.528009 13 H 4.524842 5.518588 3.546685 3.700851 4.248967 14 C 3.631768 4.679360 3.250887 3.269644 4.273207 15 H 3.045916 4.047623 3.079004 3.080899 4.151313 16 H 4.684481 5.725647 4.294661 4.219291 5.305342 6 7 8 9 10 6 C 0.000000 7 H 1.081297 0.000000 8 H 1.082134 1.756579 0.000000 9 C 3.250887 4.273207 3.269644 0.000000 10 H 3.079004 4.151313 3.080899 1.061388 0.000000 11 H 4.294661 5.305342 4.219291 1.073196 1.830298 12 C 1.540543 2.070201 2.157568 3.631768 3.045916 13 H 2.192131 2.270436 2.669180 4.679360 4.047623 14 C 2.605117 3.297409 3.158938 3.395792 2.624059 15 H 2.924279 3.781407 3.437884 2.624059 1.908954 16 H 3.540575 4.088114 4.055729 4.345792 3.483225 11 12 13 14 15 11 H 0.000000 12 C 4.684481 0.000000 13 H 5.725647 1.076132 0.000000 14 C 4.345792 1.321000 2.041759 0.000000 15 H 3.483225 2.098802 3.016185 1.061388 0.000000 16 H 5.223077 2.064497 2.316966 1.073196 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746810 0.052701 0.140767 2 1 0 2.735114 0.415002 0.364490 3 6 0 0.653543 1.099480 0.427638 4 1 0 0.403417 1.080352 1.480294 5 1 0 1.151174 2.034195 0.208834 6 6 0 -0.653543 1.099480 -0.427637 7 1 0 -1.151174 2.034195 -0.208833 8 1 0 -0.403417 1.080352 -1.480294 9 6 0 1.664819 -1.177493 -0.333512 10 1 0 0.745403 -1.638186 -0.596155 11 1 0 2.568635 -1.739493 -0.471434 12 6 0 -1.746810 0.052701 -0.140767 13 1 0 -2.735114 0.415002 -0.364490 14 6 0 -1.664819 -1.177493 0.333512 15 1 0 -0.745403 -1.638186 0.596155 16 1 0 -2.568635 -1.739493 0.471435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373868 2.5788605 1.8899577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7611561655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 -0.014592 0.000000 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675001037 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006746579 -0.000012556 -0.002100165 2 1 -0.000625251 0.002898977 0.000341252 3 6 -0.001936118 -0.018965138 -0.004848585 4 1 0.000095994 0.001793861 -0.000421245 5 1 0.002338053 0.007773247 0.003335858 6 6 0.001062715 0.005804589 -0.018764619 7 1 -0.001900812 -0.001184848 0.008485331 8 1 -0.000063171 -0.001299314 0.001308582 9 6 -0.004675842 0.007603723 0.010609003 10 1 0.003709131 -0.005245787 -0.000860866 11 1 0.001863499 -0.002214650 -0.002783948 12 6 -0.006851321 -0.001565706 -0.000731595 13 1 0.000734287 -0.001255957 0.002606679 14 6 0.005503214 0.004863323 0.011759851 15 1 -0.003914783 0.002146993 -0.004699141 16 1 -0.002086175 -0.001140756 -0.003236393 ------------------------------------------------------------------- Cartesian Forces: Max 0.018965138 RMS 0.005688331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009415248 RMS 0.003683950 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 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260037D-02 EMin= 2.34646602D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253925 RMS(Int)= 0.03569087 Iteration 2 RMS(Cart)= 0.06953015 RMS(Int)= 0.00167560 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107478 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R2 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R3 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R4 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R5 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R6 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R7 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R8 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R9 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R10 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R11 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R12 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R13 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R14 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R15 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 A1 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A2 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A3 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A4 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A5 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A6 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A7 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A8 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A9 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A10 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A11 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A12 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A13 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A14 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A15 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A16 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A17 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A18 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A19 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A20 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A23 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D2 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D3 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D4 1.71175 0.00306 0.00002 0.14190 0.14099 1.85275 D5 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D6 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D7 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D8 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 D9 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03394 D10 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D11 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D12 -0.87655 0.00237 -0.00003 0.14370 0.14378 -0.73276 D13 1.35091 0.00325 -0.00003 0.08841 0.09055 1.44146 D14 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D15 -3.10401 0.00149 -0.00004 0.19899 0.19702 -2.90699 D16 -0.87655 0.00237 -0.00003 0.14370 0.14378 -0.73276 D17 -0.90700 0.00636 -0.00009 0.22359 0.22326 -0.68374 D18 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D19 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D20 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D21 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D22 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D23 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D24 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D25 1.71175 0.00306 0.00002 0.14190 0.14099 1.85275 D26 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03394 D27 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D28 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D29 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 1.149572 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060790 -1.093805 -0.740155 2 1 0 -3.097066 -0.821741 -0.653540 3 6 0 -1.069950 -0.117437 -0.120428 4 1 0 -0.935779 0.751165 -0.746259 5 1 0 -1.494668 0.223171 0.813219 6 6 0 0.302885 -0.737599 0.174433 7 1 0 0.790064 -0.137040 0.929470 8 1 0 0.161003 -1.722397 0.591783 9 6 0 -1.738670 -2.252398 -1.314327 10 1 0 -0.725907 -2.603428 -1.354733 11 1 0 -2.501070 -2.895225 -1.708614 12 6 0 1.226033 -0.781218 -1.035944 13 1 0 2.273582 -0.883432 -0.817807 14 6 0 0.835802 -0.648935 -2.303222 15 1 0 -0.188158 -0.466627 -2.565544 16 1 0 1.554179 -0.669443 -3.099122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074890 0.000000 3 C 1.522865 2.211211 0.000000 4 H 2.160926 2.674658 1.078952 0.000000 5 H 2.113738 2.410581 1.080784 1.738708 0.000000 6 C 2.559358 3.500327 1.534999 2.144384 2.135960 7 H 3.439537 4.252590 2.135960 2.564276 2.315873 8 H 2.665624 3.602364 2.144384 3.018575 2.564276 9 C 1.332581 2.080543 2.535871 3.160495 3.273290 10 H 2.106794 3.047700 2.796788 3.415785 3.644265 11 H 2.092098 2.401609 3.505217 4.083188 4.134837 12 C 3.314877 4.340169 2.559358 2.665624 3.439537 13 H 4.340169 5.373514 3.500327 3.602364 4.252590 14 C 3.321345 4.268345 2.946010 2.742793 3.987965 15 H 2.689265 3.499087 2.622610 2.313385 3.687658 16 H 4.337374 5.257200 4.007915 3.708636 5.039706 6 7 8 9 10 6 C 0.000000 7 H 1.080784 0.000000 8 H 1.078952 1.738708 0.000000 9 C 2.946010 3.987965 2.742793 0.000000 10 H 2.622610 3.687658 2.313385 1.072634 0.000000 11 H 4.007915 5.039706 3.708637 1.072354 1.833461 12 C 1.522865 2.113738 2.160926 3.321345 2.689265 13 H 2.211211 2.410581 2.674658 4.268345 3.499087 14 C 2.535871 3.273290 3.160495 3.190128 2.675558 15 H 2.796788 3.644265 3.415785 2.675558 2.514191 16 H 3.505217 4.134837 4.083188 4.066214 3.461500 11 12 13 14 15 11 H 0.000000 12 C 4.337374 0.000000 13 H 5.257200 1.074890 0.000000 14 C 4.066214 1.332581 2.080543 0.000000 15 H 3.461500 2.106794 3.047700 1.072634 0.000000 16 H 4.830390 2.092098 2.401609 1.072354 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635452 -0.005012 0.269072 2 1 0 2.578866 0.169523 0.753734 3 6 0 0.560539 1.043110 0.524262 4 1 0 0.124903 0.923710 1.504111 5 1 0 1.042558 2.010238 0.503875 6 6 0 -0.560539 1.043110 -0.524262 7 1 0 -1.042558 2.010238 -0.503874 8 1 0 -0.124903 0.923710 -1.504111 9 6 0 1.502794 -1.059632 -0.534640 10 1 0 0.608052 -1.233007 -1.100256 11 1 0 2.318199 -1.741265 -0.677584 12 6 0 -1.635452 -0.005012 -0.269072 13 1 0 -2.578866 0.169523 -0.753734 14 6 0 -1.502794 -1.059632 0.534640 15 1 0 -0.608052 -1.233007 1.100255 16 1 0 -2.318199 -1.741264 0.677584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137680 2.8405377 2.2430814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8665527643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004735 0.000000 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682781674 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008171534 -0.015255217 -0.007068296 2 1 -0.000471820 0.002451892 -0.003688247 3 6 -0.006204921 -0.011236607 0.003495927 4 1 -0.002260469 0.003438365 -0.003049160 5 1 -0.002008455 0.002372201 0.003004846 6 6 0.006035984 0.008691043 -0.008063275 7 1 0.002248239 0.001240889 0.003477920 8 1 0.002191879 -0.004471859 0.001194825 9 6 -0.009380902 0.014344000 0.015364329 10 1 -0.002673135 0.000619810 -0.004152784 11 1 0.000212543 -0.001350622 -0.000793242 12 6 -0.009032432 0.002283145 -0.016206752 13 1 0.000339928 -0.004439249 0.000122428 14 6 0.010678419 0.005206960 0.019714810 15 1 0.002452881 -0.003938546 -0.001801842 16 1 -0.000299273 0.000043794 -0.001551487 ------------------------------------------------------------------- Cartesian Forces: Max 0.019714810 RMS 0.006917026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187143 RMS 0.006138590 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=-5.60336989D-03 EMin= 2.36824114D-03 Quartic linear search produced a step of -0.17692. Iteration 1 RMS(Cart)= 0.05039452 RMS(Int)= 0.00144391 Iteration 2 RMS(Cart)= 0.00169943 RMS(Int)= 0.00061309 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R2 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R3 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R4 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R5 2.04239 0.00413 0.00017 0.00954 0.00971 2.05209 R6 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R7 2.04239 0.00413 0.00017 0.00954 0.00971 2.05209 R8 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R9 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R10 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R11 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R12 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R13 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R14 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R15 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 A1 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A2 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A3 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A4 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A5 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A6 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A7 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A8 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A9 1.88898 -0.00303 -0.00713 0.02215 0.01368 1.90266 A10 1.88898 -0.00303 -0.00713 0.02215 0.01368 1.90266 A11 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A12 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A13 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A14 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A15 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A16 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A17 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A18 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A19 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A20 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A23 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D2 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D3 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D4 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D5 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D6 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D7 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D8 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D9 0.03394 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D10 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D11 -2.76274 0.00361 -0.02776 0.02778 -0.00019 -2.76292 D12 -0.73276 0.00140 -0.02544 0.00106 -0.02461 -0.75737 D13 1.44146 0.00393 -0.01602 -0.03227 -0.04915 1.39231 D14 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37058 D15 -2.90699 -0.00114 -0.03486 0.03439 -0.00006 -2.90705 D16 -0.73276 0.00140 -0.02544 0.00106 -0.02461 -0.75737 D17 -0.68374 0.00329 -0.03950 0.08782 0.04878 -0.63497 D18 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37058 D19 -2.76274 0.00361 -0.02776 0.02778 -0.00019 -2.76292 D20 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D21 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D22 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D23 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D24 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D25 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D26 0.03394 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D27 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D28 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D29 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.116103 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-3.424628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080082 -1.120639 -0.712600 2 1 0 -3.108896 -0.809122 -0.670377 3 6 0 -1.091894 -0.145707 -0.088585 4 1 0 -0.996445 0.730401 -0.718737 5 1 0 -1.511333 0.199690 0.851625 6 6 0 0.325690 -0.696351 0.165876 7 1 0 0.808122 -0.092571 0.928722 8 1 0 0.222442 -1.689988 0.585153 9 6 0 -1.789843 -2.268670 -1.294188 10 1 0 -0.780992 -2.617260 -1.400154 11 1 0 -2.557745 -2.884701 -1.721721 12 6 0 1.245996 -0.744286 -1.045380 13 1 0 2.284834 -0.904752 -0.816582 14 6 0 0.887492 -0.624866 -2.309371 15 1 0 -0.136184 -0.499665 -2.604220 16 1 0 1.610327 -0.687901 -3.100249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.521973 2.201568 0.000000 4 H 2.144913 2.614367 1.083405 0.000000 5 H 2.124510 2.426190 1.085921 1.735742 0.000000 6 C 2.596051 3.536725 1.541916 2.136868 2.155875 7 H 3.477439 4.291106 2.155875 2.578346 2.339067 8 H 2.703690 3.667437 2.136868 3.007341 2.578346 9 C 1.319265 2.063813 2.539209 3.155162 3.282512 10 H 2.097676 3.036623 2.815217 3.423095 3.679554 11 H 2.087679 2.391051 3.509693 4.063569 4.150971 12 C 3.363804 4.371489 2.596051 2.703690 3.477439 13 H 4.371489 5.396559 3.536725 3.667437 4.291106 14 C 3.406166 4.323352 3.013213 2.813553 4.052919 15 H 2.782549 3.559850 2.714238 2.410012 3.784574 16 H 4.416702 5.309430 4.082413 3.805055 5.113697 6 7 8 9 10 6 C 0.000000 7 H 1.085921 0.000000 8 H 1.083405 1.735742 0.000000 9 C 3.013213 4.052919 2.813553 0.000000 10 H 2.714238 3.784574 2.410012 1.072625 0.000000 11 H 4.082413 5.113697 3.805055 1.073291 1.825316 12 C 1.521973 2.124510 2.144913 3.406166 2.782549 13 H 2.201568 2.426190 2.614367 4.323352 3.559850 14 C 2.539209 3.282512 3.155162 3.301637 2.753207 15 H 2.815217 3.679554 3.423095 2.753207 2.519874 16 H 3.509693 4.150971 4.063569 4.161952 3.511575 11 12 13 14 15 11 H 0.000000 12 C 4.416702 0.000000 13 H 5.309430 1.075771 0.000000 14 C 4.161952 1.319265 2.063813 0.000000 15 H 3.511575 2.097676 3.036623 1.072625 0.000000 16 H 4.909083 2.087679 2.391051 1.073291 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662394 -0.001532 0.255426 2 1 0 2.576838 0.153685 0.800388 3 6 0 0.588675 1.049549 0.497832 4 1 0 0.178024 0.928778 1.493095 5 1 0 1.065785 2.024909 0.481571 6 6 0 -0.588675 1.049549 -0.497832 7 1 0 -1.065785 2.024909 -0.481571 8 1 0 -0.178024 0.928778 -1.493095 9 6 0 1.564139 -1.058516 -0.527893 10 1 0 0.666886 -1.288067 -1.068973 11 1 0 2.373992 -1.756314 -0.623648 12 6 0 -1.662394 -0.001532 -0.255426 13 1 0 -2.576838 0.153685 -0.800388 14 6 0 -1.564139 -1.058516 0.527893 15 1 0 -0.666886 -1.288067 1.068973 16 1 0 -2.373992 -1.756314 0.623648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386919 2.7333399 2.1569217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339937788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001424 0.000000 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723881. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685999127 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003528614 -0.000974794 -0.001767436 2 1 -0.000343851 0.001048267 0.000749512 3 6 -0.000037109 -0.000499645 -0.002107992 4 1 -0.003287618 0.002415602 -0.001906431 5 1 0.000481960 -0.001251434 0.000702459 6 6 -0.000097525 -0.001529064 -0.001532018 7 1 -0.000480674 0.001270816 -0.000667680 8 1 0.003249180 -0.002994801 0.000867207 9 6 -0.000568329 0.003077836 0.001168905 10 1 -0.001429302 -0.001122442 0.001236867 11 1 -0.000337410 -0.000617594 0.000840914 12 6 -0.003651542 -0.000877524 -0.001556064 13 1 0.000418335 0.000074085 0.001264267 14 6 0.000729776 -0.000645181 0.003195864 15 1 0.001460784 0.001596875 -0.000385614 16 1 0.000364713 0.001028997 -0.000102762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651542 RMS 0.001617173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388420 RMS 0.002009104 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 0.20708 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=-1.54218309D-03 EMin= 2.33597798D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.04559812 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00208523 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R2 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R3 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R4 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R5 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R6 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R7 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R8 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R9 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R10 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R11 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R12 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R13 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R14 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R15 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 A1 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A2 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A3 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A4 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A5 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A6 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A7 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A8 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A9 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A10 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A11 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A12 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A13 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A14 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A15 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A16 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A17 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A18 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A19 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A20 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A23 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D2 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D3 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D4 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D5 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D6 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D7 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D8 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D9 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D10 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D11 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D12 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D13 1.39231 0.00351 -0.00157 -0.04684 -0.04835 1.34396 D14 1.37058 0.00015 0.00078 -0.05985 -0.05911 1.31148 D15 -2.90705 0.00051 0.00000 -0.05650 -0.05660 -2.96365 D16 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D17 -0.63497 -0.00021 0.00156 -0.06320 -0.06162 -0.69658 D18 1.37058 0.00015 0.00078 -0.05985 -0.05911 1.31148 D19 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D20 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D21 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D22 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D23 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D24 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D25 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D26 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D27 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D28 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D29 0.00293 -0.00021 -0.00078 -0.01072 -0.01146 -0.00852 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.162067 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077542 -1.116228 -0.739316 2 1 0 -3.099917 -0.779567 -0.726117 3 6 0 -1.097028 -0.156121 -0.092675 4 1 0 -1.028373 0.742826 -0.701143 5 1 0 -1.522600 0.154854 0.857661 6 6 0 0.330256 -0.694505 0.154594 7 1 0 0.818297 -0.064192 0.893159 8 1 0 0.255685 -1.682585 0.603135 9 6 0 -1.803872 -2.286529 -1.273764 10 1 0 -0.804998 -2.671707 -1.332062 11 1 0 -2.576378 -2.908134 -1.685566 12 6 0 1.242093 -0.769227 -1.055500 13 1 0 2.273659 -0.967387 -0.820196 14 6 0 0.902082 -0.598552 -2.314625 15 1 0 -0.110100 -0.413903 -2.616125 16 1 0 1.630223 -0.645432 -3.102249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076459 0.000000 3 C 1.517023 2.191232 0.000000 4 H 2.135017 2.570914 1.087682 0.000000 5 H 2.115171 2.422689 1.086718 1.737769 0.000000 6 C 2.602771 3.542453 1.545360 2.155012 2.156105 7 H 3.486781 4.299560 2.156105 2.569682 2.351391 8 H 2.750797 3.720540 2.155012 3.038514 2.569682 9 C 1.315345 2.061694 2.536382 3.179038 3.253066 10 H 2.095288 3.035460 2.819492 3.479510 3.646819 11 H 2.086900 2.392788 3.507043 4.085941 4.118294 12 C 3.352665 4.354498 2.602771 2.750797 3.486781 13 H 4.354498 5.377681 3.542453 3.720540 4.299560 14 C 3.409949 4.309538 3.021465 2.851188 4.063263 15 H 2.808291 3.555959 2.721815 2.418347 3.792865 16 H 4.421835 5.295113 4.090827 3.841966 5.124611 6 7 8 9 10 6 C 0.000000 7 H 1.086718 0.000000 8 H 1.087682 1.737769 0.000000 9 C 3.021465 4.063263 2.851188 0.000000 10 H 2.721815 3.792865 2.418347 1.072153 0.000000 11 H 4.090827 5.124611 3.841966 1.073657 1.821716 12 C 1.517023 2.115171 2.135017 3.409949 2.808291 13 H 2.191232 2.422689 2.570914 4.309538 3.555959 14 C 2.536382 3.253066 3.179038 3.354824 2.859637 15 H 2.819492 3.646819 3.479510 2.859637 2.688751 16 H 3.507043 4.118294 4.085941 4.222507 3.629002 11 12 13 14 15 11 H 0.000000 12 C 4.421835 0.000000 13 H 5.295113 1.076459 0.000000 14 C 4.222507 1.315345 2.061694 0.000000 15 H 3.629002 2.095288 3.035460 1.072153 0.000000 16 H 4.982199 2.086900 2.392788 1.073657 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652989 -0.018017 0.278777 2 1 0 2.547380 0.124304 0.860649 3 6 0 0.592959 1.045357 0.495413 4 1 0 0.201053 0.953765 1.505895 5 1 0 1.086218 2.012609 0.449878 6 6 0 -0.592959 1.045357 -0.495413 7 1 0 -1.086218 2.012609 -0.449878 8 1 0 -0.201053 0.953765 -1.505895 9 6 0 1.588037 -1.045217 -0.540231 10 1 0 0.720227 -1.251277 -1.135173 11 1 0 2.406832 -1.732141 -0.642445 12 6 0 -1.652989 -0.018017 -0.278777 13 1 0 -2.547380 0.124304 -0.860649 14 6 0 -1.588037 -1.045217 0.540231 15 1 0 -0.720227 -1.251277 1.135173 16 1 0 -2.406832 -1.732141 0.642445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459888 2.6958903 2.1551487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858623697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002488 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723851. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686991161 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275305 0.000081442 0.001819996 2 1 -0.000169193 0.000844413 -0.000116737 3 6 0.002048864 0.001622010 -0.003310302 4 1 -0.000798302 0.000166142 0.000363419 5 1 0.000989003 -0.000901715 0.000539081 6 6 -0.002180268 -0.003602026 -0.000242323 7 1 -0.000984880 0.000963822 -0.000427646 8 1 0.000822348 0.000196205 0.000286723 9 6 0.000569863 -0.002295812 0.000597722 10 1 -0.000466794 -0.000282929 0.000497334 11 1 -0.000314536 0.000638460 -0.000398121 12 6 -0.000169552 0.001512051 0.001039119 13 1 0.000188793 -0.000549067 0.000646660 14 6 -0.000607116 0.001734457 -0.001604957 15 1 0.000484970 0.000556820 -0.000005898 16 1 0.000311496 -0.000684274 0.000315929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602026 RMS 0.001154320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700259 RMS 0.000952436 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=-9.74327847D-04 EMin= 1.94877681D-03 Quartic linear search produced a step of 0.42601. Iteration 1 RMS(Cart)= 0.07413334 RMS(Int)= 0.00271951 Iteration 2 RMS(Cart)= 0.00344552 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R2 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86272 R3 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R4 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R5 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R6 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R7 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R8 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R9 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86272 R10 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R11 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R12 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R13 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R14 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R15 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 A1 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A2 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A3 2.21657 0.00186 0.00345 -0.00330 0.00005 2.21662 A4 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A5 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A6 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A7 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A8 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A9 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A10 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A11 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A12 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A13 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A14 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A15 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A16 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A17 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A18 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A19 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A20 2.21657 0.00186 0.00345 -0.00330 0.00005 2.21662 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A23 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D2 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D3 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D4 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D5 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D6 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D7 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D8 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D9 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D10 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D11 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D12 -0.80984 0.00122 -0.02235 -0.01349 -0.03587 -0.84571 D13 1.34396 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D14 1.31148 -0.00004 -0.02518 -0.02874 -0.05395 1.25753 D15 -2.96365 -0.00025 -0.02411 -0.02556 -0.04979 -3.01344 D16 -0.80984 0.00122 -0.02235 -0.01349 -0.03587 -0.84571 D17 -0.69658 0.00017 -0.02625 -0.03191 -0.05810 -0.75468 D18 1.31148 -0.00004 -0.02518 -0.02874 -0.05395 1.25753 D19 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D20 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D21 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D22 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D23 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D24 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D25 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D26 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D27 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D28 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D29 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.293951 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071850 -1.122810 -0.759163 2 1 0 -3.074272 -0.738186 -0.844278 3 6 0 -1.097752 -0.166407 -0.102418 4 1 0 -1.050299 0.749815 -0.690137 5 1 0 -1.522282 0.111262 0.858476 6 6 0 0.330105 -0.697390 0.140706 7 1 0 0.816655 -0.040538 0.856568 8 1 0 0.278405 -1.677603 0.613608 9 6 0 -1.812406 -2.330640 -1.211376 10 1 0 -0.825924 -2.749428 -1.196362 11 1 0 -2.578352 -2.937839 -1.655699 12 6 0 1.235087 -0.782445 -1.071178 13 1 0 2.242706 -1.088758 -0.845556 14 6 0 0.912730 -0.522591 -2.319867 15 1 0 -0.084008 -0.258351 -2.612176 16 1 0 1.632945 -0.604480 -3.111936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077047 0.000000 3 C 1.514889 2.187218 0.000000 4 H 2.134257 2.516819 1.089554 0.000000 5 H 2.107538 2.455526 1.086574 1.740323 0.000000 6 C 2.600026 3.544241 1.542669 2.165691 2.144866 7 H 3.482149 4.303360 2.144866 2.549994 2.343859 8 H 2.777768 3.774703 2.165691 3.059014 2.549994 9 C 1.315546 2.064698 2.534645 3.215852 3.214241 10 H 2.095080 3.037124 2.818262 3.542782 3.590379 11 H 2.086781 2.396417 3.505096 4.106830 4.090646 12 C 3.339017 4.315555 2.600026 2.777768 3.482149 13 H 4.315555 5.328523 3.544241 3.774703 4.303360 14 C 3.421079 4.256763 3.014297 2.851056 4.053754 15 H 2.851747 3.506762 2.708323 2.375783 3.775006 16 H 4.419243 5.226666 4.087274 3.859925 5.121710 6 7 8 9 10 6 C 0.000000 7 H 1.086574 0.000000 8 H 1.089554 1.740323 0.000000 9 C 3.014297 4.053754 2.851056 0.000000 10 H 2.708323 3.775006 2.375783 1.071800 0.000000 11 H 4.087274 5.121710 3.859925 1.073679 1.821399 12 C 1.514889 2.107538 2.134257 3.421079 2.851747 13 H 2.187218 2.455526 2.516819 4.256763 3.506762 14 C 2.534645 3.214241 3.215852 3.453139 3.040393 15 H 2.818262 3.590379 3.542782 3.040393 2.959803 16 H 3.505096 4.090646 4.106830 4.296767 3.783683 11 12 13 14 15 11 H 0.000000 12 C 4.419243 0.000000 13 H 5.226666 1.077047 0.000000 14 C 4.296767 1.315546 2.064698 0.000000 15 H 3.783683 2.095080 3.037124 1.071800 0.000000 16 H 5.029932 2.086781 2.396417 1.073679 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639374 -0.038112 0.315771 2 1 0 2.471616 0.042358 0.994688 3 6 0 0.583847 1.032073 0.504064 4 1 0 0.189701 0.966316 1.517697 5 1 0 1.087705 1.992371 0.436252 6 6 0 -0.583847 1.032073 -0.504064 7 1 0 -1.087705 1.992371 -0.436252 8 1 0 -0.189701 0.966316 -1.517697 9 6 0 1.630346 -1.012238 -0.568344 10 1 0 0.809448 -1.171048 -1.238912 11 1 0 2.435194 -1.720334 -0.628397 12 6 0 -1.639374 -0.038112 -0.315771 13 1 0 -2.471616 0.042358 -0.994688 14 6 0 -1.630346 -1.012238 0.568344 15 1 0 -0.809448 -1.171048 1.238912 16 1 0 -2.435194 -1.720334 0.628397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673067 2.6366708 2.1658585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451877355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.007089 0.000000 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723767. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687546294 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338194 0.000198080 -0.000974784 2 1 -0.000254219 -0.000311721 0.000893946 3 6 0.000711368 0.000384831 -0.001304247 4 1 0.000430626 -0.001526133 0.001344646 5 1 0.000395340 0.000596023 0.000684936 6 6 -0.000771330 -0.001288350 -0.000316880 7 1 -0.000337165 0.000280553 0.000887853 8 1 -0.000401871 0.001959434 -0.000567198 9 6 0.000494264 -0.000095985 -0.001734583 10 1 -0.000214127 -0.000695387 0.001273040 11 1 -0.000294292 0.000139368 0.000488229 12 6 -0.000386231 -0.000921843 -0.000323821 13 1 0.000294300 0.000915632 0.000189610 14 6 -0.000594053 -0.001407637 -0.000963289 15 1 0.000263609 0.001440963 0.000064702 16 1 0.000325586 0.000332174 0.000357840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959434 RMS 0.000803118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044539 RMS 0.000670007 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 0.61023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08785356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01343 -0.01343 Iteration 1 RMS(Cart)= 0.02625600 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050203 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R2 2.86272 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R3 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R4 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R5 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R6 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R7 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R8 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R9 2.86272 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R10 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R11 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R12 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R13 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R14 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R15 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 A1 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A2 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A3 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A4 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A5 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A6 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A7 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A8 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A9 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A10 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A11 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A12 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A13 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A14 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A15 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A16 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A17 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A18 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A19 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A20 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A23 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D2 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D3 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D4 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D5 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D6 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D7 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D8 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D9 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D10 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D11 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D12 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D13 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D14 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D15 -3.01344 -0.00035 -0.00067 -0.02085 -0.02151 -3.03495 D16 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D17 -0.75468 0.00072 -0.00078 -0.00485 -0.00564 -0.76033 D18 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D19 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D20 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D21 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D22 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D23 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D24 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D25 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D26 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D27 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D28 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D29 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.116032 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068119 -1.125697 -0.772381 2 1 0 -3.066347 -0.732422 -0.870694 3 6 0 -1.096319 -0.172013 -0.108509 4 1 0 -1.047840 0.748141 -0.685743 5 1 0 -1.517871 0.101308 0.856484 6 6 0 0.328156 -0.699568 0.132829 7 1 0 0.811828 -0.036852 0.847315 8 1 0 0.276147 -1.672911 0.614630 9 6 0 -1.818805 -2.345057 -1.196631 10 1 0 -0.842214 -2.785064 -1.145573 11 1 0 -2.589684 -2.950767 -1.634286 12 6 0 1.230527 -0.792037 -1.080352 13 1 0 2.233489 -1.113987 -0.854064 14 6 0 0.919494 -0.502675 -2.324744 15 1 0 -0.066008 -0.196949 -2.616737 16 1 0 1.645054 -0.579837 -3.112330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.514805 2.185405 0.000000 4 H 2.135356 2.510109 1.087306 0.000000 5 H 2.112230 2.464960 1.087944 1.737177 0.000000 6 C 2.596753 3.539885 1.538079 2.158538 2.138433 7 H 3.478950 4.298327 2.138433 2.534728 2.333810 8 H 2.778277 3.776635 2.158538 3.050476 2.534728 9 C 1.314908 2.064748 2.535372 3.228509 3.207887 10 H 2.096572 3.039023 2.822783 3.568931 3.577134 11 H 2.084657 2.394021 3.504228 4.118124 4.082632 12 C 3.329751 4.302399 2.596753 2.778277 3.478950 13 H 4.302399 5.313579 3.539885 3.776635 4.298327 14 C 3.424006 4.248996 3.014057 2.849784 4.052870 15 H 2.876225 3.512467 2.711710 2.363457 3.776258 16 H 4.422779 5.219723 4.087100 3.860509 5.120501 6 7 8 9 10 6 C 0.000000 7 H 1.087944 0.000000 8 H 1.087306 1.737177 0.000000 9 C 3.014057 4.052870 2.849784 0.000000 10 H 2.711710 3.776258 2.363457 1.072354 0.000000 11 H 4.087100 5.120501 3.860509 1.073631 1.822073 12 C 1.514805 2.112230 2.135356 3.424006 2.876225 13 H 2.185405 2.464960 2.510109 4.248996 3.512467 14 C 2.535372 3.207887 3.228509 3.487877 3.115022 15 H 2.822783 3.577134 3.568931 3.115022 3.076550 16 H 3.504228 4.082632 4.118124 4.334076 3.862339 11 12 13 14 15 11 H 0.000000 12 C 4.422779 0.000000 13 H 5.219723 1.077399 0.000000 14 C 4.334077 1.314908 2.064748 0.000000 15 H 3.862339 2.096572 3.039023 1.072354 0.000000 16 H 5.073355 2.084657 2.394021 1.073631 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631399 -0.047638 0.332188 2 1 0 2.449009 0.025655 1.029992 3 6 0 0.578527 1.027372 0.506684 4 1 0 0.175599 0.972716 1.515096 5 1 0 1.082080 1.989228 0.436773 6 6 0 -0.578527 1.027372 -0.506684 7 1 0 -1.082080 1.989228 -0.436773 8 1 0 -0.175599 0.972716 -1.515096 9 6 0 1.647869 -1.003288 -0.570831 10 1 0 0.854575 -1.141274 -1.279059 11 1 0 2.458701 -1.704998 -0.624119 12 6 0 -1.631399 -0.047638 -0.332188 13 1 0 -2.449009 0.025655 -1.029992 14 6 0 -1.647869 -1.003288 0.570831 15 1 0 -0.854575 -1.141274 1.279059 16 1 0 -2.458701 -1.704998 0.624119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773295 2.6170475 2.1674095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893429035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003633 0.000000 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687692112 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490578 0.001283344 0.000915351 2 1 0.000072649 -0.000292931 -0.000069615 3 6 -0.000338842 0.000704596 -0.000344082 4 1 0.000034201 -0.000449079 0.000106666 5 1 -0.000220806 -0.000042005 -0.000273925 6 6 0.000340878 -0.000673936 0.000399088 7 1 0.000203580 -0.000217551 -0.000191781 8 1 -0.000042227 0.000328131 -0.000323679 9 6 0.000530664 -0.001280453 -0.000572931 10 1 -0.000326944 0.000052733 0.000263257 11 1 -0.000024257 0.000124361 -0.000052514 12 6 0.000581497 0.000086615 0.001542684 13 1 -0.000085629 0.000097357 -0.000281286 14 6 -0.000602106 0.000204032 -0.001358405 15 1 0.000342764 0.000185629 0.000164419 16 1 0.000025156 -0.000110843 0.000076753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542684 RMS 0.000513894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174071 RMS 0.000294779 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 0.42037 Eigenvalues --- 0.53930 0.60789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35275569D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472490 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R2 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R3 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R4 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R5 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R6 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R7 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R8 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R9 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R10 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R11 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R12 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R13 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R14 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R15 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 A1 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A2 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A3 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A4 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A5 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A6 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A7 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A8 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A9 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A10 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A11 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A12 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A13 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A14 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A15 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A16 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A17 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A18 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A19 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A20 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A23 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D2 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D3 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D4 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D5 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D6 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D7 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D8 -0.00228 0.00007 0.00031 -0.00129 -0.00098 -0.00326 D9 -0.04776 0.00025 -0.00087 0.00520 0.00432 -0.04344 D10 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D11 -2.86722 0.00014 -0.00316 0.01023 0.00708 -2.86014 D12 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D13 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D14 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D15 -3.03495 0.00020 -0.00430 0.01749 0.01318 -3.02177 D16 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D17 -0.76033 -0.00009 -0.00429 0.01080 0.00651 -0.75382 D18 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D19 -2.86722 0.00014 -0.00316 0.01023 0.00708 -2.86014 D20 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D21 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D22 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D23 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D24 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D25 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D26 -0.04776 0.00025 -0.00087 0.00520 0.00432 -0.04344 D27 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D28 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D29 -0.00228 0.00007 0.00031 -0.00129 -0.00098 -0.00326 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.058934 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068885 -1.126739 -0.774520 2 1 0 -3.064374 -0.731251 -0.887371 3 6 0 -1.096019 -0.171502 -0.113360 4 1 0 -1.044411 0.743993 -0.695769 5 1 0 -1.520318 0.107389 0.848574 6 6 0 0.327599 -0.703950 0.130736 7 1 0 0.814016 -0.046851 0.848196 8 1 0 0.272030 -1.679138 0.606040 9 6 0 -1.820631 -2.352818 -1.183535 10 1 0 -0.847250 -2.796674 -1.115874 11 1 0 -2.590869 -2.959092 -1.621271 12 6 0 1.231138 -0.793330 -1.082403 13 1 0 2.230617 -1.128710 -0.861703 14 6 0 0.921810 -0.487520 -2.324574 15 1 0 -0.059674 -0.165763 -2.611311 16 1 0 1.646708 -0.564434 -3.112644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077100 0.000000 3 C 1.515281 2.187883 0.000000 4 H 2.134335 2.508646 1.086275 0.000000 5 H 2.111500 2.470006 1.087717 1.736879 0.000000 6 C 2.596415 3.541577 1.539406 2.159180 2.142045 7 H 3.480011 4.303777 2.142045 2.542246 2.339424 8 H 2.773260 3.776289 2.159180 3.049473 2.542246 9 C 1.316128 2.064967 2.535444 3.229654 3.205039 10 H 2.097045 3.038721 2.821072 3.570950 3.570107 11 H 2.084939 2.392925 3.504144 4.118363 4.080382 12 C 3.331082 4.300386 2.596415 2.773260 3.480011 13 H 4.300386 5.309949 3.541577 3.776289 4.303777 14 C 3.428633 4.244364 3.010144 2.834723 4.048058 15 H 2.886903 3.509981 2.704404 2.338090 3.765488 16 H 4.425906 5.212865 4.083215 3.846477 5.115921 6 7 8 9 10 6 C 0.000000 7 H 1.087717 0.000000 8 H 1.086275 1.736879 0.000000 9 C 3.010144 4.048058 2.834723 0.000000 10 H 2.704404 3.765488 2.338090 1.071941 0.000000 11 H 4.083215 5.115921 3.846477 1.073521 1.822639 12 C 1.515281 2.111500 2.134335 3.428633 2.886903 13 H 2.187883 2.470006 2.508646 4.244364 3.509981 14 C 2.535444 3.205039 3.229654 3.507462 3.150035 15 H 2.821072 3.570107 3.570950 3.150035 3.127028 16 H 3.504144 4.080382 4.118363 4.352266 3.897411 11 12 13 14 15 11 H 0.000000 12 C 4.425906 0.000000 13 H 5.212865 1.077100 0.000000 14 C 4.352266 1.316128 2.064967 0.000000 15 H 3.897411 2.097045 3.038721 1.071941 0.000000 16 H 5.090740 2.084939 2.392925 1.073521 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630423 -0.050303 0.340219 2 1 0 2.438810 0.011463 1.049331 3 6 0 0.574797 1.023129 0.511909 4 1 0 0.164485 0.961789 1.515839 5 1 0 1.079155 1.984937 0.451276 6 6 0 -0.574797 1.023129 -0.511909 7 1 0 -1.079155 1.984937 -0.451276 8 1 0 -0.164485 0.961789 -1.515839 9 6 0 1.656863 -0.995956 -0.574785 10 1 0 0.874123 -1.121423 -1.296335 11 1 0 2.467471 -1.697989 -0.624897 12 6 0 -1.630423 -0.050303 -0.340219 13 1 0 -2.438810 0.011463 -1.049331 14 6 0 -1.656863 -0.995956 0.574785 15 1 0 -0.874123 -1.121423 1.296335 16 1 0 -2.467471 -1.697989 0.624898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884442 2.6017259 2.1693022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080803304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001783 0.000000 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687712155 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486649 -0.000488552 0.000101861 2 1 0.000007776 -0.000002768 0.000060463 3 6 -0.000262870 -0.000151242 -0.000128538 4 1 0.000084381 0.000176485 -0.000010184 5 1 0.000116436 0.000062040 -0.000010925 6 6 0.000250320 -0.000037845 -0.000210724 7 1 -0.000114859 -0.000038286 0.000053544 8 1 -0.000079234 -0.000098917 0.000149362 9 6 -0.000248128 0.000455373 0.000159280 10 1 -0.000107090 -0.000112319 -0.000005647 11 1 0.000061346 -0.000035682 -0.000117558 12 6 -0.000495244 0.000359050 -0.000334221 13 1 -0.000004437 0.000053072 0.000029793 14 6 0.000270906 -0.000112204 0.000456424 15 1 0.000103018 0.000050967 -0.000104426 16 1 -0.000068970 -0.000079172 -0.000088505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495244 RMS 0.000203232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488713 RMS 0.000139798 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 1.3381D-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 0.24395 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=-2.81595058D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 0.18754 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217709 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R2 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R3 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R4 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R5 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R6 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R7 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R8 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R9 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R10 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R11 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R12 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R13 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R14 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R15 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 A1 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A2 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A3 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A4 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A5 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A6 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A7 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A8 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A9 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A10 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A11 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A12 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A13 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A14 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A15 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A16 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A17 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A18 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A19 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A20 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A23 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D2 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D3 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D4 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D5 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D6 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D7 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D8 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 D9 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D10 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D11 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D12 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D13 1.31672 0.00011 -0.00211 0.00511 0.00300 1.31972 D14 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D15 -3.02177 -0.00011 -0.00383 0.00438 0.00055 -3.02122 D16 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D17 -0.75382 0.00011 -0.00229 0.00536 0.00308 -0.75074 D18 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D19 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D20 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D21 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D22 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D23 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D24 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D25 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D26 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D27 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D28 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D29 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.007364 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068792 -1.127882 -0.772657 2 1 0 -3.064420 -0.732154 -0.883474 3 6 0 -1.095925 -0.171942 -0.113641 4 1 0 -1.044390 0.743547 -0.696382 5 1 0 -1.519137 0.108178 0.848448 6 6 0 0.327475 -0.703953 0.130220 7 1 0 0.812855 -0.047337 0.848866 8 1 0 0.271960 -1.679423 0.605342 9 6 0 -1.822079 -2.353327 -1.183554 10 1 0 -0.849570 -2.799237 -1.116862 11 1 0 -2.592851 -2.958124 -1.622474 12 6 0 1.231115 -0.791143 -1.082392 13 1 0 2.230854 -1.124925 -0.860430 14 6 0 0.923238 -0.487313 -2.325098 15 1 0 -0.057495 -0.165326 -2.614137 16 1 0 1.648649 -0.566028 -3.112564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077105 0.000000 3 C 1.514791 2.186653 0.000000 4 H 2.134822 2.508629 1.086446 0.000000 5 H 2.111385 2.468524 1.087746 1.736542 0.000000 6 C 2.595573 3.540243 1.539016 2.158829 2.141352 7 H 3.478621 4.301539 2.141352 2.542174 2.337172 8 H 2.771678 3.774297 2.158829 3.049270 2.542174 9 C 1.315834 2.064379 2.535834 3.229980 3.206215 10 H 2.097238 3.038563 2.823087 3.572965 3.572649 11 H 2.084853 2.392371 3.504307 4.117978 4.081730 12 C 3.331473 4.300542 2.595573 2.771678 3.478621 13 H 4.300542 5.309870 3.540243 3.774297 4.301539 14 C 3.431129 4.247310 3.011149 2.835365 4.048605 15 H 2.891864 3.515407 2.707556 2.340469 3.768381 16 H 4.428342 5.216269 4.084302 3.847776 5.116545 6 7 8 9 10 6 C 0.000000 7 H 1.087746 0.000000 8 H 1.086446 1.736542 0.000000 9 C 3.011149 4.048605 2.835365 0.000000 10 H 2.707556 3.768381 2.340469 1.071941 0.000000 11 H 4.084302 5.116545 3.847776 1.073554 1.822065 12 C 1.514791 2.111385 2.134822 3.431129 2.891864 13 H 2.186653 2.468524 2.508629 4.247310 3.515407 14 C 2.535834 3.206215 3.229980 3.510256 3.153994 15 H 2.823087 3.572649 3.572965 3.153994 3.131566 16 H 3.504307 4.081730 4.117978 4.354477 3.900147 11 12 13 14 15 11 H 0.000000 12 C 4.428342 0.000000 13 H 5.216269 1.077105 0.000000 14 C 4.354477 1.315834 2.064379 0.000000 15 H 3.900147 2.097238 3.038563 1.071941 0.000000 16 H 5.092428 2.084853 2.392371 1.073554 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630757 -0.049296 0.339572 2 1 0 2.439085 0.014358 1.048593 3 6 0 0.574410 1.022606 0.512051 4 1 0 0.163385 0.960972 1.515855 5 1 0 1.077477 1.985183 0.452367 6 6 0 -0.574410 1.022606 -0.512051 7 1 0 -1.077477 1.985183 -0.452367 8 1 0 -0.163385 0.960972 -1.515855 9 6 0 1.658776 -0.996334 -0.573530 10 1 0 0.877759 -1.123674 -1.296617 11 1 0 2.469293 -1.698699 -0.621126 12 6 0 -1.630757 -0.049296 -0.339572 13 1 0 -2.439085 0.014358 -1.048593 14 6 0 -1.658776 -0.996334 0.573530 15 1 0 -0.877759 -1.123674 1.296617 16 1 0 -2.469293 -1.698699 0.621126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910304 2.5998157 2.1674656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991389692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056172 0.000002705 -0.000048123 2 1 -0.000029316 -0.000015585 -0.000039445 3 6 -0.000170214 -0.000030889 0.000176134 4 1 -0.000002184 -0.000001093 -0.000078184 5 1 0.000038552 0.000021854 -0.000026566 6 6 0.000178821 0.000160560 0.000056524 7 1 -0.000039283 -0.000032865 0.000006811 8 1 -0.000002263 -0.000065919 -0.000042052 9 6 -0.000044407 0.000018293 0.000058505 10 1 -0.000005100 0.000004399 -0.000051012 11 1 -0.000010352 -0.000009480 0.000020323 12 6 -0.000058684 -0.000040549 -0.000019771 13 1 0.000026541 -0.000026227 -0.000035579 14 6 0.000048186 0.000038674 0.000043717 15 1 0.000002352 -0.000045814 -0.000023301 16 1 0.000011179 0.000021936 0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178821 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149086 RMS 0.000040206 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 4.1499D-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 0.31886 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=-2.50297436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03218 -0.03088 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202248 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R2 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R3 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R4 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R5 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R6 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R7 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R8 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R9 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R10 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R11 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R12 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R13 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R14 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R15 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 A1 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A2 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A3 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A4 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A5 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A6 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A7 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A8 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A9 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A10 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A11 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A12 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A13 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A14 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A15 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A16 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A17 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A18 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A19 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A20 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A23 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D2 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D3 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D4 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D5 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D6 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D7 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D8 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D9 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D10 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D11 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D12 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D13 1.31972 0.00000 0.00029 0.00250 0.00278 1.32251 D14 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D15 -3.02122 0.00003 0.00054 0.00385 0.00439 -3.01683 D16 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D17 -0.75074 0.00004 0.00031 0.00392 0.00423 -0.74650 D18 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D19 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D20 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D21 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D22 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D23 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D24 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D25 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D26 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D27 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D28 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D29 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.698100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069422 -1.128208 -0.771854 2 1 0 -3.065336 -0.732834 -0.881555 3 6 0 -1.095868 -0.171908 -0.114313 4 1 0 -1.043662 0.742365 -0.698983 5 1 0 -1.518377 0.110409 0.847348 6 6 0 0.327382 -0.704541 0.129900 7 1 0 0.812105 -0.049422 0.850228 8 1 0 0.271050 -1.680988 0.603015 9 6 0 -1.823383 -2.353909 -1.182498 10 1 0 -0.850722 -2.799742 -1.117716 11 1 0 -2.594908 -2.958855 -1.619888 12 6 0 1.231779 -0.790308 -1.082283 13 1 0 2.231855 -1.122966 -0.860053 14 6 0 0.924581 -0.486151 -2.325112 15 1 0 -0.056409 -0.165821 -2.615079 16 1 0 1.650825 -0.563511 -3.111945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077126 0.000000 3 C 1.514819 2.186802 0.000000 4 H 2.134605 2.509325 1.086490 0.000000 5 H 2.111785 2.468450 1.087662 1.736624 0.000000 6 C 2.595636 3.540392 1.539149 2.158784 2.141425 7 H 3.478236 4.301241 2.141425 2.543787 2.335958 8 H 2.770134 3.772853 2.158784 3.048985 2.543787 9 C 1.315867 2.064194 2.536025 3.229344 3.207205 10 H 2.097350 3.038486 2.823548 3.571987 3.574384 11 H 2.084842 2.391988 3.504418 4.117458 4.082469 12 C 3.332938 4.302185 2.595636 2.770134 3.478236 13 H 4.302185 5.311582 3.540392 3.772853 4.301241 14 C 3.433498 4.250194 3.011410 2.833289 4.048262 15 H 2.894113 3.518558 2.708199 2.338995 3.768562 16 H 4.431157 5.219721 4.084540 3.845511 5.116054 6 7 8 9 10 6 C 0.000000 7 H 1.087662 0.000000 8 H 1.086490 1.736624 0.000000 9 C 3.011410 4.048262 2.833289 0.000000 10 H 2.708199 3.768562 2.338995 1.071930 0.000000 11 H 4.084540 5.116054 3.845512 1.073555 1.821999 12 C 1.514819 2.111785 2.134605 3.433498 2.894113 13 H 2.186802 2.468450 2.509325 4.250194 3.518558 14 C 2.536025 3.207205 3.229344 3.513601 3.156297 15 H 2.823548 3.574384 3.571987 3.156297 3.132183 16 H 3.504418 4.082469 4.117458 4.358717 3.903257 11 12 13 14 15 11 H 0.000000 12 C 4.431157 0.000000 13 H 5.219721 1.077126 0.000000 14 C 4.358717 1.315867 2.064194 0.000000 15 H 3.903257 2.097350 3.038486 1.071930 0.000000 16 H 5.098054 2.084842 2.391988 1.073555 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631426 -0.048893 0.339953 2 1 0 2.439982 0.015553 1.048672 3 6 0 0.573968 1.021918 0.512645 4 1 0 0.161789 0.958030 1.515883 5 1 0 1.075714 1.985213 0.454988 6 6 0 -0.573968 1.021918 -0.512645 7 1 0 -1.075714 1.985213 -0.454988 8 1 0 -0.161789 0.958030 -1.515883 9 6 0 1.660647 -0.995856 -0.573236 10 1 0 0.879461 -1.124823 -1.295836 11 1 0 2.472227 -1.696983 -0.620994 12 6 0 -1.631426 -0.048893 -0.339953 13 1 0 -2.439982 0.015553 -1.048672 14 6 0 -1.660647 -0.995856 0.573236 15 1 0 -0.879461 -1.124823 1.295836 16 1 0 -2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730931451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexgau1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000218 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001439 -0.000061464 0.000032210 2 1 -0.000009454 0.000010460 -0.000016463 3 6 -0.000055202 0.000000534 0.000003919 4 1 -0.000013699 0.000011681 -0.000014203 5 1 -0.000026451 -0.000008008 -0.000014599 6 6 0.000055324 0.000001311 -0.000000604 7 1 0.000025321 -0.000009019 -0.000015952 8 1 0.000013236 -0.000018648 0.000001704 9 6 -0.000007848 0.000077810 -0.000007362 10 1 0.000007946 -0.000007989 0.000003025 11 1 -0.000007506 -0.000000526 0.000005033 12 6 -0.000001550 0.000059776 -0.000035247 13 1 0.000008834 -0.000019794 -0.000000279 14 6 0.000009863 -0.000047464 0.000061804 15 1 -0.000008010 0.000007024 -0.000004753 16 1 0.000007757 0.000004315 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077810 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 0.000111561 RMS 0.000022003 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 0.19945 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=-5.94111303D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037430 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R2 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R3 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R4 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R5 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R6 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R7 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R8 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R9 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R10 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R11 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R12 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R13 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R14 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A2 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A3 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A4 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A5 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A6 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A7 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A8 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A9 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A10 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A11 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A12 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A13 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A14 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A15 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A16 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A17 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A18 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A19 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A20 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A23 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D2 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D3 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D4 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D5 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D6 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D7 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D8 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D9 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D10 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D11 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D12 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D13 1.32251 0.00000 0.00006 -0.00006 0.00000 1.32251 D14 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D15 -3.01683 0.00001 0.00000 0.00021 0.00021 -3.01662 D16 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D17 -0.74650 -0.00001 -0.00012 0.00017 0.00005 -0.74646 D18 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D19 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D20 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D21 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D22 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D23 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D24 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D25 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D26 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D27 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D28 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D29 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3159 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5391 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5148 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0719 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0736 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9985 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8822 -DE/DX = 0.0 ! ! A3 A(3,1,9) 127.1088 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.1794 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.3371 -DE/DX = 0.0 ! ! A6 A(1,3,6) 116.4042 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0235 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.3997 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.9834 -DE/DX = 0.0 ! ! A10 A(3,6,7) 107.9834 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.3997 -DE/DX = 0.0 ! ! A12 A(3,6,12) 116.4042 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A14 A(7,6,12) 107.3371 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.1794 -DE/DX = 0.0 ! ! A16 A(1,9,10) 122.5626 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.1751 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2548 -DE/DX = 0.0 ! ! A19 A(6,12,13) 113.9985 -DE/DX = 0.0 ! ! A20 A(6,12,14) 127.1088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5626 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1751 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -58.341 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 56.1624 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 177.2335 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 122.8611 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -122.6355 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -1.5644 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.898 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.0685 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -2.3561 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 178.6773 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -163.4988 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -48.5387 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 75.774 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 72.1885 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -172.8515 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -48.5387 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -42.7715 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 72.1885 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -163.4988 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 177.2335 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -1.5644 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 56.1624 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -122.6355 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -58.341 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 122.8611 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -2.3561 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 178.6773 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.898 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069422 -1.128208 -0.771854 2 1 0 -3.065336 -0.732834 -0.881555 3 6 0 -1.095868 -0.171908 -0.114313 4 1 0 -1.043662 0.742365 -0.698983 5 1 0 -1.518377 0.110409 0.847348 6 6 0 0.327382 -0.704541 0.129900 7 1 0 0.812105 -0.049422 0.850228 8 1 0 0.271050 -1.680988 0.603015 9 6 0 -1.823383 -2.353909 -1.182498 10 1 0 -0.850722 -2.799742 -1.117716 11 1 0 -2.594908 -2.958855 -1.619888 12 6 0 1.231779 -0.790308 -1.082283 13 1 0 2.231855 -1.122966 -0.860053 14 6 0 0.924581 -0.486151 -2.325112 15 1 0 -0.056409 -0.165821 -2.615079 16 1 0 1.650825 -0.563511 -3.111945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077126 0.000000 3 C 1.514819 2.186802 0.000000 4 H 2.134605 2.509325 1.086490 0.000000 5 H 2.111785 2.468450 1.087662 1.736624 0.000000 6 C 2.595636 3.540392 1.539149 2.158784 2.141425 7 H 3.478236 4.301241 2.141425 2.543787 2.335958 8 H 2.770134 3.772853 2.158784 3.048985 2.543787 9 C 1.315867 2.064194 2.536025 3.229344 3.207205 10 H 2.097350 3.038486 2.823548 3.571987 3.574384 11 H 2.084842 2.391988 3.504418 4.117458 4.082469 12 C 3.332938 4.302185 2.595636 2.770134 3.478236 13 H 4.302185 5.311582 3.540392 3.772853 4.301241 14 C 3.433498 4.250194 3.011410 2.833289 4.048262 15 H 2.894113 3.518558 2.708199 2.338995 3.768562 16 H 4.431157 5.219721 4.084540 3.845511 5.116054 6 7 8 9 10 6 C 0.000000 7 H 1.087662 0.000000 8 H 1.086490 1.736624 0.000000 9 C 3.011410 4.048262 2.833289 0.000000 10 H 2.708199 3.768562 2.338995 1.071930 0.000000 11 H 4.084540 5.116054 3.845512 1.073555 1.821999 12 C 1.514819 2.111785 2.134605 3.433498 2.894113 13 H 2.186802 2.468450 2.509325 4.250194 3.518558 14 C 2.536025 3.207205 3.229344 3.513601 3.156297 15 H 2.823548 3.574384 3.571987 3.156297 3.132183 16 H 3.504418 4.082469 4.117458 4.358717 3.903257 11 12 13 14 15 11 H 0.000000 12 C 4.431157 0.000000 13 H 5.219721 1.077126 0.000000 14 C 4.358717 1.315867 2.064194 0.000000 15 H 3.903257 2.097350 3.038486 1.071930 0.000000 16 H 5.098054 2.084842 2.391988 1.073555 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631426 -0.048893 0.339953 2 1 0 2.439982 0.015553 1.048672 3 6 0 0.573968 1.021918 0.512645 4 1 0 0.161789 0.958030 1.515883 5 1 0 1.075714 1.985213 0.454988 6 6 0 -0.573968 1.021918 -0.512645 7 1 0 -1.075714 1.985213 -0.454988 8 1 0 -0.161789 0.958030 -1.515883 9 6 0 1.660647 -0.995856 -0.573236 10 1 0 0.879461 -1.124823 -1.295836 11 1 0 2.472227 -1.696983 -0.620994 12 6 0 -1.631426 -0.048893 -0.339953 13 1 0 -2.439982 0.015553 -1.048672 14 6 0 -1.660647 -0.995856 0.573236 15 1 0 -0.879461 -1.124823 1.295836 16 1 0 -2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660778 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255862 0.403811 0.268280 -0.048593 -0.050645 -0.072174 2 H 0.403811 0.465880 -0.042417 -0.000361 -0.000821 0.002274 3 C 0.268280 -0.042417 5.429769 0.382916 0.390280 0.257304 4 H -0.048593 -0.000361 0.382916 0.509656 -0.028477 -0.042191 5 H -0.050645 -0.000821 0.390280 -0.028477 0.506690 -0.041988 6 C -0.072174 0.002274 0.257304 -0.042191 -0.041988 5.429769 7 H 0.003276 -0.000028 -0.041988 -0.001064 -0.003295 0.390280 8 H -0.002282 0.000023 -0.042191 0.003381 -0.001064 0.382916 9 C 0.548284 -0.044973 -0.069816 0.000876 0.001054 -0.003172 10 H -0.049626 0.002265 -0.002900 0.000042 0.000025 -0.001321 11 H -0.052350 -0.002727 0.002537 -0.000053 -0.000058 0.000014 12 C 0.003953 -0.000068 -0.072174 -0.002282 0.003276 0.268280 13 H -0.000068 0.000000 0.002274 0.000023 -0.000028 -0.042417 14 C -0.001534 0.000024 -0.003172 0.002151 -0.000034 -0.069816 15 H 0.001306 0.000027 -0.001321 0.000036 0.000093 -0.002900 16 H 0.000007 0.000000 0.000014 -0.000044 0.000000 0.002537 7 8 9 10 11 12 1 C 0.003276 -0.002282 0.548284 -0.049626 -0.052350 0.003953 2 H -0.000028 0.000023 -0.044973 0.002265 -0.002727 -0.000068 3 C -0.041988 -0.042191 -0.069816 -0.002900 0.002537 -0.072174 4 H -0.001064 0.003381 0.000876 0.000042 -0.000053 -0.002282 5 H -0.003295 -0.001064 0.001054 0.000025 -0.000058 0.003276 6 C 0.390280 0.382916 -0.003172 -0.001321 0.000014 0.268280 7 H 0.506690 -0.028477 -0.000034 0.000093 0.000000 -0.050645 8 H -0.028477 0.509656 0.002151 0.000036 -0.000044 -0.048593 9 C -0.000034 0.002151 5.202859 0.396640 0.397001 -0.001534 10 H 0.000093 0.000036 0.396640 0.455065 -0.021470 0.001306 11 H 0.000000 -0.000044 0.397001 -0.021470 0.468710 0.000007 12 C -0.050645 -0.048593 -0.001534 0.001306 0.000007 5.255862 13 H -0.000821 -0.000361 0.000024 0.000027 0.000000 0.403811 14 C 0.001054 0.000876 -0.002597 0.001269 0.000034 0.548284 15 H 0.000025 0.000042 0.001269 0.000022 0.000010 -0.049626 16 H -0.000058 -0.000053 0.000034 0.000010 0.000000 -0.052350 13 14 15 16 1 C -0.000068 -0.001534 0.001306 0.000007 2 H 0.000000 0.000024 0.000027 0.000000 3 C 0.002274 -0.003172 -0.001321 0.000014 4 H 0.000023 0.002151 0.000036 -0.000044 5 H -0.000028 -0.000034 0.000093 0.000000 6 C -0.042417 -0.069816 -0.002900 0.002537 7 H -0.000821 0.001054 0.000025 -0.000058 8 H -0.000361 0.000876 0.000042 -0.000053 9 C 0.000024 -0.002597 0.001269 0.000034 10 H 0.000027 0.001269 0.000022 0.000010 11 H 0.000000 0.000034 0.000010 0.000000 12 C 0.403811 0.548284 -0.049626 -0.052350 13 H 0.465880 -0.044973 0.002265 -0.002727 14 C -0.044973 5.202859 0.396640 0.397001 15 H 0.002265 0.396640 0.455065 -0.021470 16 H -0.002727 0.397001 -0.021470 0.468710 Mulliken charges: 1 1 C -0.207508 2 H 0.217092 3 C -0.457396 4 H 0.223983 5 H 0.224993 6 C -0.457396 7 H 0.224993 8 H 0.223983 9 C -0.428067 10 H 0.218517 11 H 0.208387 12 C -0.207508 13 H 0.217092 14 C -0.428067 15 H 0.218517 16 H 0.208387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009583 3 C -0.008420 6 C -0.008420 9 C -0.001163 12 C 0.009583 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= 3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= 19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0524 ZZZY= 0.0000 XXYY= -117.4352 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= -4.3252 ZZXY= 0.0000 N-N= 2.237730931451D+02 E-N=-9.858041607471D+02 KE= 2.312702644073D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP84|FOpt|RHF|3-21G|C6H10|BN711|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.0 694223667,-1.1282081593,-0.7718537277|H,-3.0653362092,-0.7328340716,-0 .8815550091|C,-1.0958681028,-0.1719083827,-0.1143134841|H,-1.043662232 4,0.7423653232,-0.6989830567|H,-1.5183771366,0.1104091425,0.8473478296 |C,0.3273821524,-0.7045407955,0.1298995137|H,0.8121046352,-0.049421876 1,0.8502278189|H,0.2710501121,-1.6809879294,0.6030147923|C,-1.82338299 28,-2.353908836,-1.1824978404|H,-0.8507218211,-2.7997422893,-1.1177157 011|H,-2.5949081736,-2.9588547315,-1.6198883317|C,1.2317790883,-0.7903 082489,-1.0822830076|H,2.231855171,-1.1229655344,-0.8600525388|C,0.924 5810422,-0.4861505938,-2.3251118738|H,-0.0564092849,-0.1658214706,-2.6 150794226|H,1.6508246289,-0.5635109166,-3.111945221||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Dipo le=0.0057894,0.0872349,0.1565207|Quadrupole=0.9116797,-0.6986812,-0.21 29986,-1.1419234,0.6053966,0.4720321|PG=C01 [X(C6H10)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:36:20 2013.