Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5264. 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 19-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 -6.03902 2.76469 -0.37789 H -5.51962 1.83836 -0.50838 H -7.10533 2.79443 -0.46153 C -5.35098 3.90038 -0.10704 H -5.67423 4.29779 0.83236 C -3.80647 3.59527 -0.4048 H -3.49727 2.76269 -1.00154 H -3.68646 4.49932 -0.96443 C -2.77882 3.67593 1.19581 H -3.09421 2.93087 1.89603 H -2.8532 4.64342 1.64675 C -1.51441 3.44831 1.09257 H -1.32439 2.48547 0.66627 C -0.48663 4.30327 1.31459 H 0.41798 4.21632 0.74977 H -0.58008 5.06787 2.05725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.6023 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.9038 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.2889 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 107.0186 estimate D2E/DX2 ! ! A6 A(5,4,6) 121.6747 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.0304 estimate D2E/DX2 ! ! A8 A(4,6,8) 92.5459 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.8557 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.2351 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.083 estimate D2E/DX2 ! ! A13 A(6,9,10) 111.1975 estimate D2E/DX2 ! ! A14 A(6,9,11) 110.8 estimate D2E/DX2 ! ! A15 A(6,9,12) 117.046 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 102.627 estimate D2E/DX2 ! ! A18 A(11,9,12) 105.1669 estimate D2E/DX2 ! ! A19 A(9,12,13) 111.4102 estimate D2E/DX2 ! ! A20 A(9,12,14) 128.2768 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 13.6722 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -166.3278 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 17.7485 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 132.6712 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.7 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 144.5088 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -100.5685 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 12.0603 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 62.5319 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.458 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -75.6551 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 162.355 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 41.813 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 163.4789 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 41.489 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -79.053 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -57.6882 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.7 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 64.3453 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -123.2665 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 178.8425 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -8.7693 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -147.8312 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 32.1688 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 23.9916 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -156.0084 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 -6.039024 2.764688 -0.377888 2 1 0 -5.519620 1.838355 -0.508377 3 1 0 -7.105335 2.794434 -0.461535 4 6 0 -5.350979 3.900382 -0.107038 5 1 0 -5.674233 4.297788 0.832363 6 6 0 -3.806468 3.595267 -0.404797 7 1 0 -3.497269 2.762686 -1.001542 8 1 0 -3.686456 4.499320 -0.964427 9 6 0 -2.778823 3.675933 1.195813 10 1 0 -3.094206 2.930866 1.896033 11 1 0 -2.853196 4.643419 1.646746 12 6 0 -1.514406 3.448311 1.092567 13 1 0 -1.324393 2.485470 0.666268 14 6 0 -0.486629 4.303266 1.314589 15 1 0 0.417982 4.216319 0.749771 16 1 0 -0.580078 5.067869 2.057253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 1.987002 2.805405 2.445874 1.070000 0.000000 6 C 2.382204 2.456087 3.395155 1.602270 2.347903 7 H 2.617149 2.277609 3.648391 2.351750 3.234025 8 H 2.981200 3.263312 3.853345 1.965828 2.687067 9 C 3.733070 3.713883 4.716201 2.892021 2.983655 10 H 3.724283 3.585722 4.654664 3.169429 3.107476 11 H 4.216429 4.429758 5.093552 3.141143 2.956506 12 C 4.806428 4.603990 5.839630 4.045086 4.253643 13 H 4.836938 4.404370 5.898024 4.337438 4.715209 14 C 6.005064 5.893216 7.017012 5.083822 5.209972 15 H 6.713552 6.518648 7.751730 5.840792 6.093320 16 H 6.405829 6.435161 7.354711 5.367372 5.295640 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747302 0.000000 9 C 1.903815 2.485670 2.483627 0.000000 10 H 2.498513 2.930305 3.315576 1.070000 0.000000 11 H 2.493226 3.311407 2.744688 1.070000 1.747302 12 C 2.741759 2.964308 3.170749 1.288884 1.846368 13 H 2.922246 2.753149 3.506294 1.952687 2.200668 14 C 3.805112 4.099001 3.933351 2.379455 3.003501 15 H 4.423201 4.528724 4.457015 3.272695 3.911748 16 H 4.317388 4.814572 4.370742 2.741176 3.303576 11 12 13 14 15 11 H 0.000000 12 C 1.878232 0.000000 13 H 2.820518 1.070000 0.000000 14 C 2.413851 1.355200 2.103938 0.000000 15 H 3.418711 2.107479 2.457373 1.070000 0.000000 16 H 2.348562 2.103938 3.026158 1.070000 1.852234 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 2.941393 -0.230883 -0.291206 2 1 0 2.646191 -1.164624 -0.722348 3 1 0 3.960585 0.088220 -0.356941 4 6 0 2.028859 0.548970 0.337824 5 1 0 1.972675 1.498419 -0.152369 6 6 0 0.726270 -0.352962 0.576679 7 1 0 0.758684 -1.421280 0.526230 8 1 0 0.642981 -0.046513 1.598468 9 6 0 -0.749920 0.309151 -0.426806 10 1 0 -0.553597 0.266490 -1.477775 11 1 0 -0.978220 1.316429 -0.147216 12 6 0 -1.863901 -0.330614 -0.322073 13 1 0 -1.752280 -1.357549 -0.601079 14 6 0 -3.033596 0.101695 0.208483 15 1 0 -3.689037 -0.586485 0.700120 16 1 0 -3.302614 1.134750 0.135496 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9407232 1.2885250 1.2805442 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 209.0437828359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.80D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722248. 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) = -231.498597861 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0007 ********************************************************************** 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 -- -11.19660 -11.18295 -11.17983 -11.16060 -11.15596 Alpha occ. eigenvalues -- -11.14921 -1.11284 -1.06723 -0.93775 -0.89370 Alpha occ. eigenvalues -- -0.76886 -0.74639 -0.64997 -0.63250 -0.60069 Alpha occ. eigenvalues -- -0.57665 -0.56417 -0.55796 -0.49232 -0.46807 Alpha occ. eigenvalues -- -0.44020 -0.34972 -0.29934 Alpha virt. eigenvalues -- 0.12443 0.15480 0.27551 0.28761 0.30442 Alpha virt. eigenvalues -- 0.31599 0.32415 0.33994 0.35172 0.35424 Alpha virt. eigenvalues -- 0.37947 0.38432 0.41023 0.46943 0.53857 Alpha virt. eigenvalues -- 0.57251 0.61709 0.83387 0.89239 0.92799 Alpha virt. eigenvalues -- 0.97133 0.98284 1.00036 1.01810 1.03751 Alpha virt. eigenvalues -- 1.08326 1.09876 1.11308 1.13814 1.16133 Alpha virt. eigenvalues -- 1.18804 1.24195 1.24421 1.31336 1.33819 Alpha virt. eigenvalues -- 1.35571 1.36654 1.37867 1.40102 1.40521 Alpha virt. eigenvalues -- 1.44361 1.45432 1.45794 1.61745 1.62721 Alpha virt. eigenvalues -- 1.71336 1.74793 1.95819 2.08730 2.14518 Alpha virt. eigenvalues -- 2.49730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338207 0.392214 0.382502 0.456026 -0.066885 -0.132682 2 H 0.392214 0.472513 -0.024162 -0.056652 0.004254 -0.013320 3 H 0.382502 -0.024162 0.479759 -0.053891 -0.002131 0.004906 4 C 0.456026 -0.056652 -0.053891 5.393694 0.386725 0.313591 5 H -0.066885 0.004254 -0.002131 0.386725 0.441414 -0.026876 6 C -0.132682 -0.013320 0.004906 0.313591 -0.026876 5.317629 7 H -0.000831 0.002753 0.000036 -0.025782 0.001235 0.376046 8 H 0.005379 0.000325 -0.000232 -0.083088 0.000082 0.362402 9 C 0.001478 0.000654 -0.000051 -0.032395 0.000301 0.296990 10 H 0.000348 0.000035 -0.000001 -0.000595 0.000265 -0.019983 11 H -0.000007 -0.000002 0.000000 0.000849 0.000494 -0.017708 12 C -0.000047 -0.000014 0.000000 0.000883 -0.000009 -0.044586 13 H -0.000002 -0.000006 0.000000 0.000058 0.000003 -0.004864 14 C 0.000000 0.000000 0.000000 0.000007 0.000002 -0.001877 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000040 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000106 7 8 9 10 11 12 1 C -0.000831 0.005379 0.001478 0.000348 -0.000007 -0.000047 2 H 0.002753 0.000325 0.000654 0.000035 -0.000002 -0.000014 3 H 0.000036 -0.000232 -0.000051 -0.000001 0.000000 0.000000 4 C -0.025782 -0.083088 -0.032395 -0.000595 0.000849 0.000883 5 H 0.001235 0.000082 0.000301 0.000265 0.000494 -0.000009 6 C 0.376046 0.362402 0.296990 -0.019983 -0.017708 -0.044586 7 H 0.483286 -0.032089 -0.022072 0.000184 0.000675 0.001945 8 H -0.032089 0.526790 -0.017184 0.000898 -0.000113 0.000745 9 C -0.022072 -0.017184 5.482030 0.377011 0.407450 0.158264 10 H 0.000184 0.000898 0.377011 0.559801 -0.025031 -0.102802 11 H 0.000675 -0.000113 0.407450 -0.025031 0.525395 -0.098810 12 C 0.001945 0.000745 0.158264 -0.102802 -0.098810 5.427993 13 H 0.001557 0.000093 -0.077280 -0.002503 0.007224 0.399308 14 C 0.000092 0.000293 -0.116992 0.006199 -0.004378 0.561531 15 H 0.000001 -0.000006 0.004263 -0.000212 0.000160 -0.051844 16 H 0.000003 0.000009 -0.001298 0.000326 0.004139 -0.065355 13 14 15 16 1 C -0.000002 0.000000 0.000000 0.000000 2 H -0.000006 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000058 0.000007 0.000000 0.000000 5 H 0.000003 0.000002 0.000000 0.000000 6 C -0.004864 -0.001877 -0.000040 -0.000106 7 H 0.001557 0.000092 0.000001 0.000003 8 H 0.000093 0.000293 -0.000006 0.000009 9 C -0.077280 -0.116992 0.004263 -0.001298 10 H -0.002503 0.006199 -0.000212 0.000326 11 H 0.007224 -0.004378 0.000160 0.004139 12 C 0.399308 0.561531 -0.051844 -0.065355 13 H 0.497438 -0.034818 -0.002101 0.002517 14 C -0.034818 5.242843 0.389759 0.399300 15 H -0.002101 0.389759 0.469486 -0.020688 16 H 0.002517 0.399300 -0.020688 0.480938 Mulliken charges: 1 1 C -0.375701 2 H 0.221407 3 H 0.213264 4 C -0.299432 5 H 0.261127 6 C -0.409523 7 H 0.212960 8 H 0.235697 9 C -0.461168 10 H 0.206060 11 H 0.199662 12 C -0.187203 13 H 0.213376 14 C -0.441962 15 H 0.211222 16 H 0.200214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058970 4 C -0.038305 6 C 0.039134 9 C -0.055447 12 C 0.026173 14 C -0.030526 Electronic spatial extent (au): = 953.3360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9190 Y= -0.3067 Z= -0.6623 Tot= 1.1736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7850 YY= -36.9179 ZZ= -41.0322 XY= -0.7434 XZ= -2.3751 YZ= -0.2404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5400 YY= 2.3271 ZZ= -1.7871 XY= -0.7434 XZ= -2.3751 YZ= -0.2404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7892 YYY= -0.4990 ZZZ= -1.2144 XYY= -0.8087 XXY= 1.5035 XXZ= -0.9678 XZZ= -0.4371 YZZ= -1.3965 YYZ= -1.9909 XYZ= 0.6134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1110.2027 YYYY= -99.5227 ZZZZ= -96.3092 XXXY= -1.1620 XXXZ= -45.9936 YYYX= -1.7782 YYYZ= -1.0376 ZZZX= -1.6871 ZZZY= 0.3306 XXYY= -197.7039 XXZZ= -222.4092 YYZZ= -34.8013 XXYZ= -4.3900 YYXZ= -4.5350 ZZXY= -0.9217 N-N= 2.090437828359D+02 E-N=-9.560591576532D+02 KE= 2.313414011937D+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 -0.013483902 0.030448538 -0.008389062 2 1 -0.004798752 -0.001346064 -0.024779201 3 1 -0.006936060 -0.010920353 0.016168634 4 6 0.036723844 -0.131876318 0.021350731 5 1 -0.001567401 0.049081610 -0.013124530 6 6 0.007530792 0.070232902 0.083351624 7 1 -0.011982829 -0.012314240 0.003911034 8 1 0.039456241 0.008607424 -0.005117808 9 6 -0.201309711 0.036469972 0.006829436 10 1 -0.041008721 -0.008587831 0.000856273 11 1 -0.030566137 0.012800349 -0.000749863 12 6 0.226045669 -0.015889756 -0.063354179 13 1 0.019018179 -0.002963273 -0.015688927 14 6 -0.025559681 -0.030576836 -0.006270447 15 1 0.012107401 -0.010335931 0.017117959 16 1 -0.003668933 0.017169806 -0.012111674 ------------------------------------------------------------------- Cartesian Forces: Max 0.226045669 RMS 0.054255690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.237571203 RMS 0.035285809 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02783 0.03201 0.03364 0.03559 Eigenvalues --- 0.04511 0.05355 0.05793 0.08956 0.10930 Eigenvalues --- 0.11145 0.12125 0.12884 0.13577 0.15930 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21861 Eigenvalues --- 0.22024 0.22120 0.22743 0.23644 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.70377 RFO step: Lambda=-1.65943399D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.07404126 RMS(Int)= 0.00216497 Iteration 2 RMS(Cart)= 0.00317244 RMS(Int)= 0.00090735 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00090734 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00186 0.00000 0.00193 0.00193 2.02393 R2 2.02201 0.00534 0.00000 0.00554 0.00554 2.02754 R3 2.56096 0.00096 0.00000 0.00076 0.00076 2.56172 R4 2.02201 0.00718 0.00000 0.00744 0.00744 2.02945 R5 3.02785 -0.02351 0.00000 -0.03259 -0.03259 2.99526 R6 2.02201 0.00394 0.00000 0.00408 0.00408 2.02609 R7 2.02201 0.01437 0.00000 0.01489 0.01489 2.03690 R8 3.59769 -0.08603 0.00000 -0.17431 -0.17431 3.42338 R9 2.02201 0.01863 0.00000 0.01930 0.01930 2.04131 R10 2.02201 0.01338 0.00000 0.01387 0.01387 2.03587 R11 2.43564 0.23757 0.00000 0.15235 0.15235 2.58798 R12 2.02201 0.01229 0.00000 0.01274 0.01274 2.03475 R13 2.56096 -0.02817 0.00000 -0.02228 -0.02228 2.53868 R14 2.02201 0.00204 0.00000 0.00211 0.00211 2.02412 R15 2.02201 0.00418 0.00000 0.00433 0.00433 2.02634 A1 2.09241 -0.01118 0.00000 -0.01914 -0.01916 2.07325 A2 2.09836 0.00656 0.00000 0.01122 0.01120 2.10955 A3 2.09241 0.00462 0.00000 0.00791 0.00789 2.10030 A4 1.91063 0.00423 0.00000 0.03252 0.03231 1.94294 A5 1.86783 0.05643 0.00000 0.08801 0.08681 1.95464 A6 2.12362 -0.02774 0.00000 -0.03846 -0.04165 2.08197 A7 2.12983 -0.01686 0.00000 -0.03446 -0.03437 2.09546 A8 1.61523 0.03103 0.00000 0.06981 0.07033 1.68556 A9 1.93480 -0.00012 0.00000 0.00030 0.00012 1.93492 A10 1.91063 -0.00017 0.00000 0.00097 0.00128 1.91192 A11 1.92396 0.00722 0.00000 0.00620 0.00573 1.92970 A12 1.92131 -0.02070 0.00000 -0.03858 -0.03895 1.88236 A13 1.94076 -0.01614 0.00000 -0.03744 -0.03684 1.90392 A14 1.93382 -0.00985 0.00000 -0.02661 -0.02615 1.90768 A15 2.04284 -0.03541 0.00000 -0.04843 -0.04795 1.99489 A16 1.91063 -0.00059 0.00000 -0.00150 -0.00468 1.90595 A17 1.79118 0.03664 0.00000 0.06820 0.06698 1.85816 A18 1.83551 0.03118 0.00000 0.05699 0.05585 1.89136 A19 1.94448 0.01980 0.00000 0.03418 0.03417 1.97864 A20 2.23885 0.00003 0.00000 0.00023 0.00020 2.23905 A21 2.09241 -0.01927 0.00000 -0.03284 -0.03289 2.05953 A22 2.09836 0.00383 0.00000 0.00656 0.00655 2.10491 A23 2.09241 0.00273 0.00000 0.00467 0.00466 2.09708 A24 2.09241 -0.00656 0.00000 -0.01122 -0.01122 2.08119 D1 -2.09459 -0.02619 0.00000 -0.08137 -0.08331 -2.17790 D2 0.23862 -0.01510 0.00000 -0.03808 -0.03614 0.20249 D3 1.04700 -0.02168 0.00000 -0.06835 -0.07029 0.97671 D4 -2.90297 -0.01060 0.00000 -0.02506 -0.02312 -2.92608 D5 0.30977 -0.02745 0.00000 -0.07409 -0.07292 0.23685 D6 2.31555 -0.01133 0.00000 -0.03500 -0.03463 2.28092 D7 -2.00189 -0.02053 0.00000 -0.04689 -0.04609 -2.04798 D8 2.52215 0.01165 0.00000 0.02841 0.02802 2.55018 D9 -1.75525 0.02776 0.00000 0.06750 0.06632 -1.68893 D10 0.21049 0.01856 0.00000 0.05562 0.05486 0.26535 D11 1.09139 -0.02446 0.00000 -0.05971 -0.05970 1.03169 D12 -1.03774 -0.00572 0.00000 -0.01348 -0.01342 -1.05115 D13 3.14159 -0.01335 0.00000 -0.03250 -0.03242 3.10917 D14 -1.32043 -0.00699 0.00000 -0.01613 -0.01605 -1.33648 D15 2.83363 0.01175 0.00000 0.03010 0.03023 2.86386 D16 0.72977 0.00412 0.00000 0.01108 0.01123 0.74100 D17 2.85325 0.00197 0.00000 0.00366 0.00345 2.85669 D18 0.72412 0.02071 0.00000 0.04989 0.04973 0.77385 D19 -1.37973 0.01308 0.00000 0.03087 0.03073 -1.34901 D20 -1.00685 -0.00275 0.00000 -0.00931 -0.00932 -1.01617 D21 2.00189 0.00099 0.00000 0.00249 0.00267 2.00456 D22 1.12304 -0.01664 0.00000 -0.03433 -0.03606 1.08697 D23 -2.15141 -0.01291 0.00000 -0.02253 -0.02407 -2.17548 D24 3.12139 0.00888 0.00000 0.01237 0.01382 3.13521 D25 -0.15305 0.01262 0.00000 0.02416 0.02581 -0.12724 D26 -2.58014 -0.02320 0.00000 -0.06607 -0.06592 -2.64607 D27 0.56145 -0.02125 0.00000 -0.06041 -0.06027 0.50118 D28 0.41873 -0.01648 0.00000 -0.04875 -0.04889 0.36984 D29 -2.72286 -0.01452 0.00000 -0.04309 -0.04323 -2.76609 Item Value Threshold Converged? Maximum Force 0.237571 0.000450 NO RMS Force 0.035286 0.000300 NO Maximum Displacement 0.209718 0.001800 NO RMS Displacement 0.073255 0.001200 NO Predicted change in Energy=-7.869804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060576 2.754883 -0.400412 2 1 0 -5.596649 1.812353 -0.608957 3 1 0 -7.128830 2.830673 -0.465752 4 6 0 -5.315857 3.839567 -0.074044 5 1 0 -5.630442 4.261979 0.861875 6 6 0 -3.771190 3.599789 -0.336364 7 1 0 -3.449742 2.761465 -0.922376 8 1 0 -3.596137 4.511243 -0.884486 9 6 0 -2.832147 3.692670 1.210042 10 1 0 -3.205184 2.945530 1.895234 11 1 0 -2.960428 4.669268 1.646456 12 6 0 -1.490644 3.455491 1.069850 13 1 0 -1.269594 2.491735 0.643609 14 6 0 -0.469522 4.304430 1.273235 15 1 0 0.448981 4.191745 0.733837 16 1 0 -0.565171 5.101549 1.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071019 0.000000 3 H 1.072931 1.845280 0.000000 4 C 1.355603 2.115318 2.111438 0.000000 5 H 2.012392 2.857474 2.460974 1.073937 0.000000 6 C 2.441158 2.569345 3.447031 1.585024 2.308916 7 H 2.662507 2.368176 3.707962 2.316108 3.192264 8 H 3.064733 3.370753 3.934409 2.016284 2.692640 9 C 3.727702 3.806156 4.691781 2.799871 2.876768 10 H 3.668732 3.643373 4.580659 3.021969 2.946650 11 H 4.179169 4.494275 5.021695 3.032585 2.812548 12 C 4.851473 4.730494 5.876870 4.011017 4.222748 13 H 4.910471 4.555643 5.972956 4.324803 4.711518 14 C 6.038383 6.003376 7.038637 5.051557 5.177462 15 H 6.762057 6.634323 7.791966 5.831814 6.081177 16 H 6.433662 6.546626 7.364785 5.328921 5.255582 6 7 8 9 10 6 C 0.000000 7 H 1.072159 0.000000 8 H 1.077882 1.756300 0.000000 9 C 1.811575 2.407441 2.375035 0.000000 10 H 2.393418 2.834187 3.214209 1.080214 0.000000 11 H 2.394305 3.236979 2.614337 1.077338 1.758712 12 C 2.683123 2.879010 3.060578 1.369502 1.970017 13 H 2.906220 2.697796 3.438937 2.050527 2.349256 14 C 3.740099 4.010381 3.804503 2.441360 3.117265 15 H 4.393812 4.470881 4.368526 3.352856 4.031726 16 H 4.232989 4.716364 4.214706 2.779068 3.409689 11 12 13 14 15 11 H 0.000000 12 C 1.991480 0.000000 13 H 2.933645 1.076741 0.000000 14 C 2.544998 1.343411 2.079041 0.000000 15 H 3.561596 2.101694 2.419024 1.071118 0.000000 16 H 2.457255 2.098042 3.017307 1.072294 1.849133 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 2.977119 -0.235730 -0.251207 2 1 0 2.764253 -1.189579 -0.689317 3 1 0 3.986172 0.128404 -0.271118 4 6 0 1.996536 0.495922 0.332577 5 1 0 1.937201 1.479914 -0.093544 6 6 0 0.667380 -0.344373 0.531456 7 1 0 0.684724 -1.410783 0.421938 8 1 0 0.514939 -0.090754 1.567925 9 6 0 -0.696906 0.371072 -0.421783 10 1 0 -0.427961 0.384510 -1.467895 11 1 0 -0.873572 1.380161 -0.088338 12 6 0 -1.872854 -0.325106 -0.332248 13 1 0 -1.788457 -1.349173 -0.654018 14 6 0 -3.035695 0.071511 0.211121 15 1 0 -3.715137 -0.644168 0.627601 16 1 0 -3.295641 1.111694 0.227272 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4536552 1.2923324 1.2807520 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 208.7588492299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.021333 0.004206 0.001198 Ang= -2.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722202. 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) = -231.574513070 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.002051055 0.032522960 -0.005671620 2 1 -0.002312237 0.001821886 -0.023701610 3 1 -0.003992952 -0.009453994 0.016296643 4 6 0.028214374 -0.116595127 0.022025766 5 1 -0.002642737 0.044770132 -0.016748702 6 6 0.004396475 0.059052908 0.072637129 7 1 -0.010174240 -0.009587393 0.002273689 8 1 0.028016061 0.002043339 -0.002549368 9 6 -0.108755905 0.010571119 -0.007124725 10 1 -0.022245273 -0.002113614 -0.003127412 11 1 -0.015917325 0.005042971 -0.002225493 12 6 0.117214128 -0.006032721 -0.041455287 13 1 0.006799561 0.002190152 -0.012819998 14 6 -0.023361922 -0.019873932 -0.000677531 15 1 0.009327085 -0.008700864 0.015532685 16 1 -0.002514038 0.014342181 -0.012664165 ------------------------------------------------------------------- Cartesian Forces: Max 0.117214128 RMS 0.035116497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113729782 RMS 0.020799311 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= -7.59D-02 DEPred=-7.87D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D-01 1.1397D+00 Trust test= 9.65D-01 RLast= 3.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12878787 RMS(Int)= 0.02410934 Iteration 2 RMS(Cart)= 0.03528447 RMS(Int)= 0.00529287 Iteration 3 RMS(Cart)= 0.00038573 RMS(Int)= 0.00528832 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00528832 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00528832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02393 0.00201 0.00385 0.00000 0.00385 2.02778 R2 2.02754 0.00232 0.01108 0.00000 0.01108 2.03862 R3 2.56172 -0.01218 0.00152 0.00000 0.00152 2.56324 R4 2.02945 0.00379 0.01488 0.00000 0.01488 2.04433 R5 2.99526 -0.02517 -0.06518 0.00000 -0.06518 2.93008 R6 2.02609 0.00320 0.00816 0.00000 0.00816 2.03425 R7 2.03690 0.00757 0.02979 0.00000 0.02979 2.06669 R8 3.42338 -0.07580 -0.34862 0.00000 -0.34862 3.07476 R9 2.04131 0.00716 0.03860 0.00000 0.03860 2.07991 R10 2.03587 0.00557 0.02773 0.00000 0.02773 2.06361 R11 2.58798 0.11373 0.30469 0.00000 0.30469 2.89267 R12 2.03475 0.00451 0.02548 0.00000 0.02548 2.06022 R13 2.53868 -0.02124 -0.04456 0.00000 -0.04456 2.49412 R14 2.02412 0.00109 0.00423 0.00000 0.00423 2.02835 R15 2.02634 0.00249 0.00867 0.00000 0.00867 2.03501 A1 2.07325 -0.00720 -0.03832 0.00000 -0.03845 2.03480 A2 2.10955 0.00339 0.02240 0.00000 0.02226 2.13182 A3 2.10030 0.00377 0.01578 0.00000 0.01565 2.11595 A4 1.94294 0.01007 0.06461 0.00000 0.06118 2.00412 A5 1.95464 0.03256 0.17362 0.00000 0.16476 2.11939 A6 2.08197 -0.02041 -0.08331 0.00000 -0.09974 1.98223 A7 2.09546 -0.01377 -0.06874 0.00000 -0.06820 2.02726 A8 1.68556 0.02306 0.14065 0.00000 0.14325 1.82881 A9 1.93492 0.00015 0.00024 0.00000 -0.00099 1.93393 A10 1.91192 -0.00052 0.00257 0.00000 0.00387 1.91579 A11 1.92970 0.00535 0.01146 0.00000 0.00882 1.93852 A12 1.88236 -0.01353 -0.07791 0.00000 -0.07969 1.80267 A13 1.90392 -0.00834 -0.07369 0.00000 -0.06900 1.83492 A14 1.90768 -0.00449 -0.05229 0.00000 -0.04855 1.85913 A15 1.99489 -0.02120 -0.09589 0.00000 -0.09129 1.90361 A16 1.90595 -0.00183 -0.00937 0.00000 -0.02761 1.87834 A17 1.85816 0.02086 0.13396 0.00000 0.12481 1.98297 A18 1.89136 0.01612 0.11169 0.00000 0.10296 1.99432 A19 1.97864 0.01071 0.06834 0.00000 0.06825 2.04689 A20 2.23905 -0.00463 0.00040 0.00000 0.00023 2.23928 A21 2.05953 -0.00577 -0.06578 0.00000 -0.06602 1.99351 A22 2.10491 0.00220 0.01310 0.00000 0.01307 2.11798 A23 2.09708 0.00357 0.00932 0.00000 0.00929 2.10637 A24 2.08119 -0.00577 -0.02245 0.00000 -0.02248 2.05871 D1 -2.17790 -0.02631 -0.16663 0.00000 -0.17764 -2.35554 D2 0.20249 -0.01394 -0.07228 0.00000 -0.06126 0.14122 D3 0.97671 -0.02227 -0.14058 0.00000 -0.15160 0.82512 D4 -2.92608 -0.00990 -0.04623 0.00000 -0.03522 -2.96131 D5 0.23685 -0.02050 -0.14585 0.00000 -0.13830 0.09854 D6 2.28092 -0.01065 -0.06926 0.00000 -0.06561 2.21531 D7 -2.04798 -0.01501 -0.09218 0.00000 -0.08669 -2.13468 D8 2.55018 0.01041 0.05604 0.00000 0.05247 2.60265 D9 -1.68893 0.02026 0.13264 0.00000 0.12516 -1.56377 D10 0.26535 0.01590 0.10971 0.00000 0.10408 0.36943 D11 1.03169 -0.01695 -0.11940 0.00000 -0.11917 0.91251 D12 -1.05115 -0.00708 -0.02683 0.00000 -0.02663 -1.07779 D13 3.10917 -0.01000 -0.06484 0.00000 -0.06423 3.04494 D14 -1.33648 -0.00256 -0.03210 0.00000 -0.03162 -1.36810 D15 2.86386 0.00730 0.06046 0.00000 0.06092 2.92479 D16 0.74100 0.00438 0.02246 0.00000 0.02333 0.76433 D17 2.85669 0.00327 0.00689 0.00000 0.00583 2.86252 D18 0.77385 0.01314 0.09946 0.00000 0.09837 0.87222 D19 -1.34901 0.01022 0.06146 0.00000 0.06077 -1.28823 D20 -1.01617 -0.00237 -0.01863 0.00000 -0.01860 -1.03477 D21 2.00456 0.00048 0.00534 0.00000 0.00649 2.01106 D22 1.08697 -0.01119 -0.07212 0.00000 -0.08127 1.00571 D23 -2.17548 -0.00833 -0.04815 0.00000 -0.05617 -2.23165 D24 3.13521 0.00579 0.02765 0.00000 0.03508 -3.11289 D25 -0.12724 0.00864 0.05162 0.00000 0.06017 -0.06707 D26 -2.64607 -0.01910 -0.13185 0.00000 -0.13099 -2.77706 D27 0.50118 -0.01826 -0.12054 0.00000 -0.11968 0.38150 D28 0.36984 -0.01516 -0.09778 0.00000 -0.09863 0.27121 D29 -2.76609 -0.01431 -0.08647 0.00000 -0.08732 -2.85342 Item Value Threshold Converged? Maximum Force 0.113730 0.000450 NO RMS Force 0.020799 0.000300 NO Maximum Displacement 0.427703 0.001800 NO RMS Displacement 0.141439 0.001200 NO Predicted change in Energy=-5.740215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.083701 2.740575 -0.432908 2 1 0 -5.722598 1.795847 -0.791436 3 1 0 -7.152105 2.888462 -0.453691 4 6 0 -5.245803 3.721862 -0.014755 5 1 0 -5.534619 4.202035 0.910628 6 6 0 -3.710769 3.608522 -0.201774 7 1 0 -3.362572 2.757898 -0.762133 8 1 0 -3.423084 4.531345 -0.713337 9 6 0 -2.944418 3.719771 1.229226 10 1 0 -3.431515 2.973218 1.874833 11 1 0 -3.178958 4.707692 1.631094 12 6 0 -1.449916 3.465426 1.017262 13 1 0 -1.162147 2.503829 0.591695 14 6 0 -0.444761 4.302715 1.192109 15 1 0 0.503473 4.144351 0.714757 16 1 0 -0.549639 5.160825 1.834231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073056 0.000000 3 H 1.078792 1.830675 0.000000 4 C 1.356410 2.130752 2.126314 0.000000 5 H 2.059720 2.953320 2.490603 1.081811 0.000000 6 C 2.537234 2.771452 3.524875 1.550532 2.217234 7 H 2.741028 2.548750 3.804307 2.243738 3.098621 8 H 3.219375 3.574467 4.083146 2.113192 2.684080 9 C 3.684645 3.937365 4.607376 2.616078 2.653907 10 H 3.523334 3.707325 4.389989 2.724455 2.619681 11 H 4.070280 4.562630 4.841675 2.820022 2.514736 12 C 4.909212 4.930993 5.917056 3.942027 4.151959 13 H 5.032648 4.817884 6.092649 4.304373 4.701503 14 C 6.072775 6.170446 7.049627 4.984367 5.098629 15 H 6.832172 6.822613 7.845407 5.810753 6.041543 16 H 6.451617 6.706468 7.347842 5.248173 5.159685 6 7 8 9 10 6 C 0.000000 7 H 1.076478 0.000000 8 H 1.093646 1.775150 0.000000 9 C 1.627093 2.250681 2.159010 0.000000 10 H 2.189496 2.646641 3.021002 1.100642 0.000000 11 H 2.202363 3.092401 2.363694 1.092014 1.769630 12 C 2.572544 2.706491 2.832763 1.530738 2.214595 13 H 2.888843 2.596010 3.305415 2.249768 2.648925 14 C 3.618235 3.836553 3.543078 2.567000 3.339816 15 H 4.345915 4.364603 4.196078 3.511823 4.266317 16 H 4.067887 4.519708 3.891405 2.859657 3.618353 11 12 13 14 15 11 H 0.000000 12 C 2.215762 0.000000 13 H 3.163051 1.090224 0.000000 14 C 2.798669 1.319833 2.027592 0.000000 15 H 3.836317 2.090018 2.341099 1.073355 0.000000 16 H 2.675802 2.086220 2.996446 1.076881 1.842685 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 3.020065 -0.265433 -0.170138 2 1 0 2.950893 -1.263819 -0.557295 3 1 0 4.006292 0.170033 -0.131179 4 6 0 1.935720 0.406657 0.290664 5 1 0 1.861269 1.432717 -0.043960 6 6 0 0.561819 -0.292436 0.457440 7 1 0 0.544552 -1.353697 0.277912 8 1 0 0.267920 -0.087279 1.490684 9 6 0 -0.582753 0.467033 -0.414681 10 1 0 -0.170362 0.534893 -1.432886 11 1 0 -0.652850 1.482067 -0.018086 12 6 0 -1.886000 -0.331724 -0.332890 13 1 0 -1.864166 -1.361494 -0.690223 14 6 0 -3.033646 0.028712 0.210209 15 1 0 -3.764722 -0.699483 0.505760 16 1 0 -3.270058 1.069206 0.355654 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4399190 1.3072407 1.2870756 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 209.3323193189 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.017785 0.007261 0.003319 Ang= -2.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722193. 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) = -231.643127161 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0033 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 0.014867798 0.032180828 -0.000723508 2 1 0.001454699 0.006384150 -0.019688197 3 1 0.001862363 -0.007189144 0.016587772 4 6 0.008456965 -0.079080110 0.022416011 5 1 -0.007867679 0.034085390 -0.021759990 6 6 -0.000672026 0.036960040 0.029289837 7 1 -0.006019189 -0.004203403 -0.001328270 8 1 0.003711509 -0.008939847 -0.005442273 9 6 -0.014988647 -0.018275287 -0.010395464 10 1 0.011282325 0.005061167 -0.002848581 11 1 0.008972087 -0.005093529 -0.000816331 12 6 0.000864907 -0.008360540 -0.007324221 13 1 -0.014446956 0.007510920 -0.006492024 14 6 -0.011338247 0.006539347 0.009395027 15 1 0.004077704 -0.005582638 0.011319996 16 1 -0.000217612 0.008002656 -0.012189785 ------------------------------------------------------------------- Cartesian Forces: Max 0.079080110 RMS 0.017654577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032753197 RMS 0.009629455 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01965 0.02642 0.02682 Eigenvalues --- 0.02686 0.02726 0.03236 0.03559 0.03848 Eigenvalues --- 0.05298 0.05837 0.06332 0.08836 0.09955 Eigenvalues --- 0.12148 0.12810 0.13404 0.14314 0.15950 Eigenvalues --- 0.15998 0.16000 0.16000 0.16964 0.21539 Eigenvalues --- 0.22052 0.22076 0.22743 0.23725 0.37136 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37523 0.46254 Eigenvalues --- 0.54292 0.55261 RFO step: Lambda=-5.15518740D-02 EMin= 2.29975915D-03 Quartic linear search produced a step of 0.23035. Iteration 1 RMS(Cart)= 0.09233433 RMS(Int)= 0.02421316 Iteration 2 RMS(Cart)= 0.02247689 RMS(Int)= 0.00334147 Iteration 3 RMS(Cart)= 0.00066674 RMS(Int)= 0.00328309 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00328309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02778 0.00145 0.00089 0.00287 0.00376 2.03154 R2 2.03862 -0.00315 0.00255 -0.00999 -0.00744 2.03118 R3 2.56324 -0.03275 0.00035 -0.05944 -0.05909 2.50416 R4 2.04433 -0.00138 0.00343 -0.00614 -0.00271 2.04161 R5 2.93008 -0.01996 -0.01501 -0.06145 -0.07646 2.85362 R6 2.03425 0.00207 0.00188 0.00374 0.00562 2.03987 R7 2.06669 -0.00402 0.00686 -0.01557 -0.00871 2.05798 R8 3.07476 -0.02516 -0.08031 -0.10149 -0.18179 2.89297 R9 2.07991 -0.01010 0.00889 -0.03228 -0.02339 2.05652 R10 2.06361 -0.00684 0.00639 -0.02221 -0.01582 2.04779 R11 2.89267 -0.02118 0.07019 -0.08278 -0.01260 2.88008 R12 2.06022 -0.00790 0.00587 -0.02450 -0.01863 2.04159 R13 2.49412 0.00112 -0.01026 0.01102 0.00075 2.49488 R14 2.02835 -0.00061 0.00097 -0.00231 -0.00134 2.02701 R15 2.03501 -0.00087 0.00200 -0.00382 -0.00183 2.03319 A1 2.03480 -0.00030 -0.00886 0.00488 -0.00413 2.03067 A2 2.13182 -0.00082 0.00513 -0.00793 -0.00295 2.12887 A3 2.11595 0.00106 0.00360 0.00223 0.00569 2.12164 A4 2.00412 0.01219 0.01409 0.09942 0.10265 2.10677 A5 2.11939 -0.00238 0.03795 -0.01271 0.01255 2.13194 A6 1.98223 -0.00095 -0.02297 0.04256 0.00464 1.98687 A7 2.02726 -0.00709 -0.01571 -0.05018 -0.06604 1.96122 A8 1.82881 0.00464 0.03300 0.02549 0.05794 1.88675 A9 1.93393 0.00095 -0.00023 0.00480 0.00291 1.93684 A10 1.91579 -0.00251 0.00089 -0.02037 -0.01841 1.89738 A11 1.93852 0.00123 0.00203 -0.00839 -0.00797 1.93055 A12 1.80267 0.00420 -0.01836 0.06377 0.04386 1.84652 A13 1.83492 0.00575 -0.01589 0.05462 0.03926 1.87418 A14 1.85913 0.00346 -0.01118 0.03036 0.01933 1.87846 A15 1.90361 -0.00013 -0.02103 0.01502 -0.00530 1.89830 A16 1.87834 0.00138 -0.00636 0.02083 0.01064 1.88898 A17 1.98297 -0.00371 0.02875 -0.04556 -0.01829 1.96468 A18 1.99432 -0.00537 0.02372 -0.06106 -0.03869 1.95562 A19 2.04689 -0.00594 0.01572 -0.04800 -0.03231 2.01458 A20 2.23928 -0.01115 0.00005 -0.04356 -0.04354 2.19574 A21 1.99351 0.01710 -0.01521 0.09180 0.07656 2.07007 A22 2.11798 -0.00076 0.00301 -0.00609 -0.00309 2.11489 A23 2.10637 0.00481 0.00214 0.02273 0.02486 2.13123 A24 2.05871 -0.00404 -0.00518 -0.01647 -0.02166 2.03705 D1 -2.35554 -0.02489 -0.04092 -0.33864 -0.38548 -2.74102 D2 0.14122 -0.01063 -0.01411 -0.11270 -0.12088 0.02035 D3 0.82512 -0.02273 -0.03492 -0.31312 -0.35397 0.47115 D4 -2.96131 -0.00846 -0.00811 -0.08718 -0.08937 -3.05067 D5 0.09854 -0.00861 -0.03186 -0.11644 -0.14437 -0.04582 D6 2.21531 -0.01268 -0.01511 -0.15402 -0.16730 2.04801 D7 -2.13468 -0.00509 -0.01997 -0.06563 -0.08293 -2.21761 D8 2.60265 0.00992 0.01209 0.12638 0.13678 2.73942 D9 -1.56377 0.00584 0.02883 0.08880 0.11384 -1.44993 D10 0.36943 0.01343 0.02398 0.17719 0.19821 0.56764 D11 0.91251 -0.00245 -0.02745 -0.00962 -0.03715 0.87537 D12 -1.07779 -0.00805 -0.00614 -0.07044 -0.07708 -1.15487 D13 3.04494 -0.00359 -0.01480 -0.02401 -0.03891 3.00603 D14 -1.36810 0.00534 -0.00728 0.06143 0.05439 -1.31371 D15 2.92479 -0.00025 0.01403 0.00060 0.01446 2.93924 D16 0.76433 0.00420 0.00537 0.04704 0.05262 0.81695 D17 2.86252 0.00535 0.00134 0.05358 0.05521 2.91773 D18 0.87222 -0.00024 0.02266 -0.00724 0.01528 0.88750 D19 -1.28823 0.00421 0.01400 0.03919 0.05345 -1.23479 D20 -1.03477 -0.00253 -0.00428 -0.02432 -0.02838 -1.06315 D21 2.01106 -0.00142 0.00150 -0.01624 -0.01449 1.99657 D22 1.00571 0.00231 -0.01872 0.02619 0.00589 1.01160 D23 -2.23165 0.00342 -0.01294 0.03427 0.01978 -2.21187 D24 -3.11289 -0.00337 0.00808 -0.03415 -0.02476 -3.13765 D25 -0.06707 -0.00226 0.01386 -0.02607 -0.01086 -0.07793 D26 -2.77706 -0.01140 -0.03018 -0.13997 -0.17012 -2.94718 D27 0.38150 -0.01222 -0.02757 -0.15259 -0.18014 0.20136 D28 0.27121 -0.01133 -0.02272 -0.13828 -0.16102 0.11019 D29 -2.85342 -0.01215 -0.02012 -0.15090 -0.17104 -3.02446 Item Value Threshold Converged? Maximum Force 0.032753 0.000450 NO RMS Force 0.009629 0.000300 NO Maximum Displacement 0.380504 0.001800 NO RMS Displacement 0.103189 0.001200 NO Predicted change in Energy=-3.975578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012733 2.757951 -0.432654 2 1 0 -5.647484 1.916191 -0.992790 3 1 0 -7.080665 2.854138 -0.357971 4 6 0 -5.197003 3.671918 0.072570 5 1 0 -5.502675 4.281426 0.910589 6 6 0 -3.701034 3.610466 -0.123915 7 1 0 -3.394151 2.731180 -0.669711 8 1 0 -3.396781 4.493351 -0.684222 9 6 0 -2.968250 3.695169 1.217533 10 1 0 -3.420816 2.961786 1.882101 11 1 0 -3.148524 4.681633 1.628228 12 6 0 -1.484894 3.435334 0.983145 13 1 0 -1.243230 2.466757 0.570055 14 6 0 -0.510710 4.309221 1.157220 15 1 0 0.482988 4.110344 0.805676 16 1 0 -0.667171 5.247506 1.659947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075044 0.000000 3 H 1.074853 1.826676 0.000000 4 C 1.325142 2.102499 2.098169 0.000000 5 H 2.094142 3.039433 2.477185 1.080374 0.000000 6 C 2.483153 2.722899 3.471127 1.510069 2.183185 7 H 2.629427 2.417871 3.701715 2.164774 3.057202 8 H 3.149301 3.435496 4.045301 2.118557 2.650117 9 C 3.587530 3.902382 4.483470 2.505758 2.619393 10 H 3.481044 3.783691 4.292319 2.633160 2.649419 11 H 4.018890 4.556556 4.769325 2.763306 2.493431 12 C 4.792145 4.851729 5.783514 3.829474 4.106543 13 H 4.882456 4.705642 5.923423 4.163199 4.642397 14 C 5.933497 6.060988 6.897636 4.852212 4.998131 15 H 6.749579 6.755107 7.755061 5.743863 5.989026 16 H 6.257147 6.552724 7.136744 5.051893 4.987680 6 7 8 9 10 6 C 0.000000 7 H 1.079450 0.000000 8 H 1.089036 1.762232 0.000000 9 C 1.530892 2.161563 2.106515 0.000000 10 H 2.126831 2.562350 2.988692 1.088263 0.000000 11 H 2.126657 3.024090 2.333346 1.083642 1.759678 12 C 2.483451 2.621646 2.748604 1.524072 2.186358 13 H 2.798297 2.496678 3.212176 2.214479 2.590058 14 C 3.508238 3.760601 3.428443 2.533811 3.287818 15 H 4.315097 4.371620 4.173619 3.500434 4.209223 16 H 3.881545 4.381281 3.676228 2.810773 3.585586 11 12 13 14 15 11 H 0.000000 12 C 2.176477 0.000000 13 H 3.107338 1.080364 0.000000 14 C 2.705291 1.320233 2.067854 0.000000 15 H 3.767073 2.087988 2.395146 1.072647 0.000000 16 H 2.545257 2.100166 3.041755 1.075915 1.829148 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 2.952004 -0.284267 -0.110728 2 1 0 2.916811 -1.350320 -0.244933 3 1 0 3.921265 0.174246 -0.185619 4 6 0 1.874817 0.418885 0.207462 5 1 0 1.820000 1.474894 -0.014011 6 6 0 0.528886 -0.228900 0.429164 7 1 0 0.551718 -1.293850 0.254313 8 1 0 0.233623 -0.050709 1.462154 9 6 0 -0.547750 0.435786 -0.432625 10 1 0 -0.168828 0.476760 -1.451965 11 1 0 -0.672544 1.451514 -0.076251 12 6 0 -1.834794 -0.372561 -0.319106 13 1 0 -1.770554 -1.396830 -0.656645 14 6 0 -2.962838 0.043763 0.226060 15 1 0 -3.766849 -0.637207 0.427099 16 1 0 -3.126588 1.075263 0.484495 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0191172 1.3760668 1.3499903 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 213.5137451108 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 0.025673 0.001112 -0.000109 Ang= 2.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722451. 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) = -231.678810138 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.002793888 0.014797703 -0.003918978 2 1 -0.000261835 0.005641808 -0.007403379 3 1 0.000498455 -0.006336166 0.008852866 4 6 0.005863425 -0.036415539 0.016642030 5 1 -0.007910135 0.015028497 -0.016743147 6 6 -0.003488977 0.017931284 -0.004743588 7 1 -0.002895047 -0.002087440 -0.002633523 8 1 0.001048759 -0.004350174 -0.004946462 9 6 0.008044526 -0.008482497 0.007130712 10 1 0.006415137 0.000028199 0.001925044 11 1 0.004856533 -0.000312154 0.003863222 12 6 -0.001240972 0.003924886 0.002919416 13 1 -0.003292756 0.002948558 -0.002334866 14 6 -0.005931218 -0.002169910 0.001783898 15 1 0.002205884 -0.001782587 0.005449961 16 1 -0.001117891 0.001635530 -0.005843206 ------------------------------------------------------------------- Cartesian Forces: Max 0.036415539 RMS 0.008556788 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 0.017575698 RMS 0.004806720 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.57D-02 DEPred=-3.98D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 8.4853D-01 2.4024D+00 Trust test= 8.98D-01 RLast= 8.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01625 0.02596 0.02683 Eigenvalues --- 0.02692 0.02868 0.03219 0.03557 0.04020 Eigenvalues --- 0.05305 0.05475 0.06242 0.08915 0.10192 Eigenvalues --- 0.12587 0.12843 0.14704 0.15797 0.15943 Eigenvalues --- 0.15998 0.16000 0.16357 0.17333 0.21324 Eigenvalues --- 0.21996 0.22444 0.22653 0.24950 0.37107 Eigenvalues --- 0.37168 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37454 0.46163 Eigenvalues --- 0.52990 0.54564 RFO step: Lambda=-1.84441145D-02 EMin= 2.29812085D-03 Quartic linear search produced a step of 0.45764. Iteration 1 RMS(Cart)= 0.09079341 RMS(Int)= 0.02861845 Iteration 2 RMS(Cart)= 0.02446121 RMS(Int)= 0.00446431 Iteration 3 RMS(Cart)= 0.00104529 RMS(Int)= 0.00438808 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00438808 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00438808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 -0.00065 0.00172 -0.00361 -0.00189 2.02965 R2 2.03118 -0.00045 -0.00341 0.00167 -0.00174 2.02944 R3 2.50416 -0.00721 -0.02704 0.00591 -0.02113 2.48302 R4 2.04161 -0.00227 -0.00124 -0.00644 -0.00769 2.03393 R5 2.85362 0.00393 -0.03499 0.05009 0.01509 2.86871 R6 2.03987 0.00221 0.00257 0.00534 0.00791 2.04778 R7 2.05798 -0.00069 -0.00399 0.00161 -0.00238 2.05560 R8 2.89297 0.01758 -0.08320 0.23483 0.15163 3.04460 R9 2.05652 -0.00151 -0.01071 0.00472 -0.00599 2.05053 R10 2.04779 0.00037 -0.00724 0.00799 0.00075 2.04854 R11 2.88008 -0.01021 -0.00576 -0.01721 -0.02297 2.85711 R12 2.04159 -0.00249 -0.00853 -0.00061 -0.00914 2.03246 R13 2.49488 -0.00492 0.00035 -0.01270 -0.01235 2.48253 R14 2.02701 0.00059 -0.00061 0.00260 0.00199 2.02900 R15 2.03319 -0.00114 -0.00084 -0.00298 -0.00382 2.02937 A1 2.03067 -0.00026 -0.00189 -0.00152 -0.00370 2.02697 A2 2.12887 -0.00161 -0.00135 -0.00888 -0.01053 2.11834 A3 2.12164 0.00194 0.00260 0.01359 0.01590 2.13753 A4 2.10677 -0.00427 0.04698 -0.02659 -0.00013 2.10664 A5 2.13194 0.00675 0.00574 0.05631 0.04151 2.17345 A6 1.98687 0.00083 0.00212 0.03378 0.01531 2.00218 A7 1.96122 -0.00453 -0.03022 -0.02890 -0.05900 1.90222 A8 1.88675 -0.00030 0.02652 0.00549 0.02945 1.91620 A9 1.93684 0.00436 0.00133 0.02753 0.02693 1.96378 A10 1.89738 -0.00163 -0.00843 -0.02245 -0.02999 1.86738 A11 1.93055 -0.00041 -0.00365 -0.00567 -0.00960 1.92095 A12 1.84652 0.00283 0.02007 0.02652 0.04434 1.89086 A13 1.87418 0.00233 0.01797 0.01237 0.03057 1.90475 A14 1.87846 0.00189 0.00885 0.01756 0.02671 1.90517 A15 1.89830 0.00688 -0.00243 0.04090 0.03873 1.93704 A16 1.88898 0.00058 0.00487 -0.00939 -0.00712 1.88186 A17 1.96468 -0.00533 -0.00837 -0.02954 -0.03922 1.92546 A18 1.95562 -0.00574 -0.01771 -0.02825 -0.04700 1.90862 A19 2.01458 -0.00070 -0.01479 0.01180 -0.00314 2.01144 A20 2.19574 -0.00288 -0.01993 0.00296 -0.01711 2.17863 A21 2.07007 0.00365 0.03504 -0.01290 0.02200 2.09207 A22 2.11489 0.00129 -0.00142 0.01172 0.01030 2.12518 A23 2.13123 -0.00053 0.01138 -0.01468 -0.00332 2.12791 A24 2.03705 -0.00076 -0.00991 0.00290 -0.00703 2.03002 D1 -2.74102 -0.01331 -0.17641 -0.18966 -0.36714 -3.10815 D2 0.02035 -0.00264 -0.05532 0.01885 -0.03539 -0.01504 D3 0.47115 -0.01472 -0.16199 -0.24560 -0.40867 0.06248 D4 -3.05067 -0.00405 -0.04090 -0.03709 -0.07692 -3.12760 D5 -0.04582 -0.00232 -0.06607 -0.05069 -0.11584 -0.16167 D6 2.04801 -0.00733 -0.07656 -0.09274 -0.16954 1.87847 D7 -2.21761 -0.00172 -0.03795 -0.04263 -0.07981 -2.29742 D8 2.73942 0.00653 0.06259 0.13207 0.19461 2.93404 D9 -1.44993 0.00152 0.05210 0.09002 0.14092 -1.30901 D10 0.56764 0.00713 0.09071 0.14013 0.23065 0.79829 D11 0.87537 -0.00028 -0.01700 0.01072 -0.00694 0.86843 D12 -1.15487 -0.00310 -0.03527 0.00647 -0.02945 -1.18431 D13 3.00603 -0.00131 -0.01781 0.00630 -0.01202 2.99401 D14 -1.31371 0.00270 0.02489 0.03222 0.05699 -1.25672 D15 2.93924 -0.00011 0.00662 0.02796 0.03448 2.97373 D16 0.81695 0.00168 0.02408 0.02779 0.05191 0.86886 D17 2.91773 0.00322 0.02527 0.04660 0.07247 2.99021 D18 0.88750 0.00041 0.00699 0.04235 0.04997 0.93747 D19 -1.23479 0.00220 0.02446 0.04218 0.06739 -1.16740 D20 -1.06315 -0.00128 -0.01299 -0.01732 -0.03014 -1.09329 D21 1.99657 -0.00013 -0.00663 0.00916 0.00246 1.99902 D22 1.01160 0.00289 0.00270 0.00693 0.00855 1.02015 D23 -2.21187 0.00404 0.00905 0.03341 0.04114 -2.17072 D24 -3.13765 -0.00458 -0.01133 -0.04841 -0.05846 3.08708 D25 -0.07793 -0.00344 -0.00497 -0.02192 -0.02586 -0.10379 D26 -2.94718 -0.00572 -0.07785 -0.08065 -0.15868 -3.10586 D27 0.20136 -0.00571 -0.08244 -0.07022 -0.15283 0.04853 D28 0.11019 -0.00474 -0.07369 -0.05234 -0.12585 -0.01567 D29 -3.02446 -0.00473 -0.07828 -0.04190 -0.12000 3.13872 Item Value Threshold Converged? Maximum Force 0.017576 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.286002 0.001800 NO RMS Displacement 0.103025 0.001200 NO Predicted change in Energy=-1.740539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.082253 2.772935 -0.456348 2 1 0 -5.751617 2.009112 -1.135187 3 1 0 -7.140485 2.823901 -0.280615 4 6 0 -5.234261 3.610979 0.095987 5 1 0 -5.573290 4.352714 0.798359 6 6 0 -3.733693 3.592676 -0.133047 7 1 0 -3.471332 2.694418 -0.679461 8 1 0 -3.445571 4.438069 -0.753980 9 6 0 -2.898634 3.666385 1.242812 10 1 0 -3.283528 2.922573 1.932764 11 1 0 -3.040847 4.642012 1.693447 12 6 0 -1.424674 3.439191 0.994395 13 1 0 -1.170251 2.473400 0.595296 14 6 0 -0.485187 4.338427 1.180234 15 1 0 0.544972 4.134020 0.957022 16 1 0 -0.702482 5.313561 1.574123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074042 0.000000 3 H 1.073934 1.822946 0.000000 4 C 1.313958 2.085527 2.096429 0.000000 5 H 2.080633 3.043496 2.440810 1.076307 0.000000 6 C 2.508433 2.753902 3.495573 1.518056 2.197564 7 H 2.621613 2.424259 3.693038 2.132914 3.058124 8 H 3.132627 3.370904 4.059803 2.146143 2.635190 9 C 3.717638 4.067056 4.585184 2.602581 2.796849 10 H 3.682813 4.042053 4.448022 2.766408 2.928342 11 H 4.167160 4.720340 4.899947 2.902753 2.701508 12 C 4.923576 5.030177 5.888525 3.917857 4.252525 13 H 5.032241 4.919252 6.044317 4.249655 4.791639 14 C 6.037907 6.206622 6.980033 4.925289 5.102433 15 H 6.911605 6.967036 7.893947 5.866385 6.124224 16 H 6.286457 6.614643 7.147471 5.061689 5.024919 6 7 8 9 10 6 C 0.000000 7 H 1.083637 0.000000 8 H 1.087778 1.745432 0.000000 9 C 1.611131 2.228865 2.209483 0.000000 10 H 2.217940 2.628886 3.088944 1.085096 0.000000 11 H 2.217481 3.099860 2.489035 1.084041 1.752894 12 C 2.574151 2.746869 2.852823 1.511915 2.145406 13 H 2.890415 2.639854 3.295080 2.197681 2.540968 14 C 3.582407 3.883077 3.537652 2.506049 3.225160 15 H 4.448401 4.569598 4.352517 3.486944 4.132443 16 H 3.881251 4.427762 3.702849 2.765148 3.536558 11 12 13 14 15 11 H 0.000000 12 C 2.132480 0.000000 13 H 3.067238 1.075529 0.000000 14 C 2.624300 1.313696 2.071181 0.000000 15 H 3.695737 2.088944 2.414641 1.073701 0.000000 16 H 2.435809 2.090672 3.040300 1.073895 1.824355 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 3.023691 -0.253477 -0.099168 2 1 0 3.042593 -1.327115 -0.121800 3 1 0 3.962133 0.239913 -0.270127 4 6 0 1.916145 0.405946 0.155758 5 1 0 1.902601 1.482120 0.145572 6 6 0 0.569889 -0.243303 0.421398 7 1 0 0.640642 -1.302840 0.205419 8 1 0 0.317497 -0.149856 1.475356 9 6 0 -0.616220 0.419270 -0.444562 10 1 0 -0.310631 0.472169 -1.484394 11 1 0 -0.787508 1.431748 -0.097154 12 6 0 -1.893662 -0.378623 -0.312671 13 1 0 -1.844353 -1.387774 -0.681382 14 6 0 -2.995868 0.057967 0.253304 15 1 0 -3.866407 -0.563180 0.349072 16 1 0 -3.080412 1.058140 0.635087 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1967774 1.3179484 1.2962397 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 211.1176958255 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005823 -0.003301 -0.001368 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722153. 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) = -231.689636923 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0022 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 -0.001971467 -0.000003063 -0.003058368 2 1 -0.000249924 -0.000680328 -0.000399484 3 1 0.000827924 -0.000049163 0.001485864 4 6 0.009244035 0.000710767 0.007957058 5 1 -0.002847882 0.001701734 -0.002507037 6 6 0.006504418 0.000725654 0.014764524 7 1 0.002514819 -0.001068670 0.001970497 8 1 0.000964071 0.000069109 0.003436084 9 6 -0.008760450 -0.000045761 -0.017909007 10 1 -0.000952082 -0.001268527 -0.002366935 11 1 -0.002271475 0.000229558 -0.000880302 12 6 -0.006260910 -0.001231297 -0.004550689 13 1 0.000757606 -0.001004798 0.000546106 14 6 0.002850156 0.001120225 0.001561444 15 1 -0.000127711 0.000052259 0.000416106 16 1 -0.000221128 0.000742300 -0.000465862 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909007 RMS 0.004462848 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 0.028027326 RMS 0.003705370 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= -1.08D-02 DEPred=-1.74D-02 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 1.4270D+00 2.3571D+00 Trust test= 6.22D-01 RLast= 7.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.01558 0.02608 0.02684 Eigenvalues --- 0.02691 0.03104 0.03335 0.03556 0.04013 Eigenvalues --- 0.05062 0.05296 0.05980 0.09285 0.10449 Eigenvalues --- 0.12956 0.13136 0.15631 0.15847 0.15996 Eigenvalues --- 0.16000 0.16005 0.16515 0.19675 0.21316 Eigenvalues --- 0.21964 0.22530 0.23266 0.27464 0.37059 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37277 0.37482 0.46060 Eigenvalues --- 0.52956 0.54634 RFO step: Lambda=-4.42200067D-03 EMin= 2.29604625D-03 Quartic linear search produced a step of -0.12163. Iteration 1 RMS(Cart)= 0.07189411 RMS(Int)= 0.00206080 Iteration 2 RMS(Cart)= 0.00257311 RMS(Int)= 0.00031556 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00031556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00066 0.00023 0.00051 0.00074 2.03038 R2 2.02944 -0.00058 0.00021 -0.00178 -0.00157 2.02787 R3 2.48302 0.00220 0.00257 -0.00159 0.00098 2.48400 R4 2.03393 0.00043 0.00093 -0.00187 -0.00094 2.03299 R5 2.86871 -0.00440 -0.00184 -0.00337 -0.00520 2.86351 R6 2.04778 0.00050 -0.00096 0.00363 0.00267 2.05045 R7 2.05560 -0.00165 0.00029 -0.00467 -0.00438 2.05123 R8 3.04460 -0.02803 -0.01844 -0.11175 -0.13019 2.91441 R9 2.05053 -0.00030 0.00073 -0.00219 -0.00147 2.04907 R10 2.04854 0.00014 -0.00009 0.00096 0.00087 2.04941 R11 2.85711 -0.00247 0.00279 -0.01013 -0.00734 2.84977 R12 2.03246 0.00088 0.00111 -0.00080 0.00031 2.03276 R13 2.48253 0.00331 0.00150 0.00173 0.00323 2.48576 R14 2.02900 -0.00022 -0.00024 0.00022 -0.00002 2.02898 R15 2.02937 0.00055 0.00046 -0.00024 0.00023 2.02960 A1 2.02697 0.00033 0.00045 0.00221 0.00225 2.02922 A2 2.11834 0.00133 0.00128 0.00273 0.00360 2.12195 A3 2.13753 -0.00164 -0.00193 -0.00349 -0.00583 2.13170 A4 2.10664 -0.00244 0.00002 -0.02429 -0.02292 2.08372 A5 2.17345 -0.00004 -0.00505 0.01038 0.00668 2.18012 A6 2.00218 0.00253 -0.00186 0.01764 0.01712 2.01930 A7 1.90222 0.00363 0.00718 0.01475 0.02183 1.92406 A8 1.91620 0.00169 -0.00358 0.00262 -0.00080 1.91540 A9 1.96378 -0.00369 -0.00328 -0.00740 -0.01053 1.95324 A10 1.86738 0.00080 0.00365 0.00464 0.00812 1.87551 A11 1.92095 -0.00180 0.00117 -0.01625 -0.01505 1.90590 A12 1.89086 -0.00045 -0.00539 0.00212 -0.00311 1.88775 A13 1.90475 -0.00140 -0.00372 -0.00098 -0.00473 1.90002 A14 1.90517 -0.00101 -0.00325 0.00546 0.00212 1.90729 A15 1.93704 -0.00139 -0.00471 0.01057 0.00581 1.94285 A16 1.88186 0.00065 0.00087 0.00386 0.00499 1.88685 A17 1.92546 0.00118 0.00477 -0.01621 -0.01128 1.91417 A18 1.90862 0.00200 0.00572 -0.00268 0.00314 1.91176 A19 2.01144 0.00075 0.00038 0.00202 0.00233 2.01377 A20 2.17863 -0.00050 0.00208 -0.00552 -0.00351 2.17512 A21 2.09207 -0.00021 -0.00268 0.00471 0.00196 2.09403 A22 2.12518 0.00019 -0.00125 0.00457 0.00331 2.12849 A23 2.12791 -0.00010 0.00040 -0.00367 -0.00327 2.12464 A24 2.03002 -0.00009 0.00085 -0.00083 0.00002 2.03004 D1 -3.10815 -0.00063 0.04465 -0.06784 -0.02295 -3.13110 D2 -0.01504 0.00078 0.00430 0.03098 0.03503 0.01999 D3 0.06248 -0.00179 0.04971 -0.13017 -0.08021 -0.01774 D4 -3.12760 -0.00039 0.00936 -0.03135 -0.02223 3.13336 D5 -0.16167 -0.00207 0.01409 0.04181 0.05564 -0.10603 D6 1.87847 0.00196 0.02062 0.05742 0.07795 1.95642 D7 -2.29742 0.00012 0.00971 0.05701 0.06655 -2.23087 D8 2.93404 -0.00087 -0.02367 0.13430 0.11072 3.04475 D9 -1.30901 0.00317 -0.01714 0.14991 0.13302 -1.17599 D10 0.79829 0.00133 -0.02805 0.14950 0.12162 0.91991 D11 0.86843 0.00069 0.00084 0.06609 0.06702 0.93545 D12 -1.18431 0.00130 0.00358 0.05888 0.06252 -1.12179 D13 2.99401 0.00034 0.00146 0.05199 0.05351 3.04752 D14 -1.25672 -0.00015 -0.00693 0.06386 0.05693 -1.19979 D15 2.97373 0.00046 -0.00419 0.05664 0.05243 3.02616 D16 0.86886 -0.00050 -0.00631 0.04976 0.04342 0.91228 D17 2.99021 0.00015 -0.00882 0.06608 0.05723 3.04743 D18 0.93747 0.00075 -0.00608 0.05887 0.05273 0.99020 D19 -1.16740 -0.00021 -0.00820 0.05198 0.04372 -1.12368 D20 -1.09329 -0.00022 0.00367 -0.01370 -0.01004 -1.10333 D21 1.99902 0.00065 -0.00030 0.01495 0.01467 2.01369 D22 1.02015 -0.00212 -0.00104 -0.01880 -0.01971 1.00043 D23 -2.17072 -0.00124 -0.00500 0.00985 0.00500 -2.16573 D24 3.08708 0.00061 0.00711 -0.02544 -0.01848 3.06859 D25 -0.10379 0.00148 0.00315 0.00321 0.00623 -0.09757 D26 -3.10586 -0.00077 0.01930 -0.03416 -0.01485 -3.12071 D27 0.04853 -0.00109 0.01859 -0.04027 -0.02167 0.02686 D28 -0.01567 0.00016 0.01531 -0.00437 0.01092 -0.00474 D29 3.13872 -0.00015 0.01460 -0.01048 0.00410 -3.14036 Item Value Threshold Converged? Maximum Force 0.028027 0.000450 NO RMS Force 0.003705 0.000300 NO Maximum Displacement 0.228107 0.001800 NO RMS Displacement 0.072373 0.001200 NO Predicted change in Energy=-2.770249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.069077 2.789937 -0.406958 2 1 0 -5.759100 1.959734 -1.014478 3 1 0 -7.121128 2.867799 -0.210297 4 6 0 -5.199866 3.641403 0.090359 5 1 0 -5.548325 4.454728 0.702278 6 6 0 -3.702855 3.585109 -0.137525 7 1 0 -3.439381 2.683083 -0.679986 8 1 0 -3.391902 4.431270 -0.742131 9 6 0 -2.916807 3.627256 1.188691 10 1 0 -3.286496 2.843439 1.840389 11 1 0 -3.088701 4.580383 1.676688 12 6 0 -1.438743 3.439110 0.956126 13 1 0 -1.154928 2.489263 0.538567 14 6 0 -0.521593 4.349398 1.202107 15 1 0 0.519013 4.176041 1.002376 16 1 0 -0.773244 5.306418 1.619594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074432 0.000000 3 H 1.073102 1.823845 0.000000 4 C 1.314476 2.088401 2.092870 0.000000 5 H 2.067151 3.035897 2.413472 1.075810 0.000000 6 C 2.510757 2.763881 3.493483 1.515302 2.206188 7 H 2.645990 2.452797 3.716179 2.147350 3.081724 8 H 3.158098 3.433116 4.078531 2.141415 2.595579 9 C 3.630979 3.963990 4.495582 2.533553 2.801106 10 H 3.577176 3.878784 4.348598 2.712994 3.001236 11 H 4.053384 4.608818 4.770128 2.802702 2.648587 12 C 4.870259 4.973662 5.828931 3.864779 4.240824 13 H 5.013311 4.887817 6.024918 4.229638 4.815786 14 C 5.982942 6.168892 6.909695 4.860399 5.052619 15 H 6.878259 6.956610 7.845625 5.815771 6.081145 16 H 6.203664 6.557240 7.042088 4.970494 4.936420 6 7 8 9 10 6 C 0.000000 7 H 1.085050 0.000000 8 H 1.085462 1.749935 0.000000 9 C 1.542237 2.157893 2.144814 0.000000 10 H 2.153037 2.530094 3.033434 1.084319 0.000000 11 H 2.158500 3.045757 2.442304 1.084500 1.755818 12 C 2.518649 2.692767 2.771875 1.508032 2.133293 13 H 2.854805 2.596375 3.227326 2.195884 2.522650 14 C 3.535418 3.851281 3.467771 2.501743 3.212477 15 H 4.412793 4.552818 4.289954 3.484356 4.118252 16 H 3.825309 4.390700 3.633318 2.756833 3.525827 11 12 13 14 15 11 H 0.000000 12 C 2.131684 0.000000 13 H 3.067178 1.075693 0.000000 14 C 2.620806 1.315407 2.074006 0.000000 15 H 3.692397 2.092371 2.421242 1.073688 0.000000 16 H 2.427288 2.090435 3.041490 1.074016 1.824456 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 2.993952 -0.237128 -0.091576 2 1 0 3.019969 -1.311199 -0.101490 3 1 0 3.918674 0.262315 -0.308358 4 6 0 1.881330 0.422335 0.143006 5 1 0 1.893504 1.498046 0.134923 6 6 0 0.541262 -0.217359 0.444917 7 1 0 0.606366 -1.294856 0.334932 8 1 0 0.259863 -0.011344 1.472827 9 6 0 -0.573429 0.319997 -0.475522 10 1 0 -0.260917 0.206550 -1.507615 11 1 0 -0.719303 1.377026 -0.281742 12 6 0 -1.870280 -0.417005 -0.253794 13 1 0 -1.850036 -1.466624 -0.488325 14 6 0 -2.969698 0.130062 0.217686 15 1 0 -3.865358 -0.440388 0.376389 16 1 0 -3.021591 1.175062 0.460155 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5612087 1.3495248 1.3274870 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 212.9568935838 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998544 0.053906 0.001552 0.001288 Ang= 6.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722239. 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) = -231.691992605 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 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 0.000172590 -0.004027024 0.001175215 2 1 -0.000418495 0.000087786 -0.000824583 3 1 -0.000149245 0.000883762 -0.000478422 4 6 0.003335634 0.001650325 -0.001488327 5 1 0.000543266 0.001177110 0.000497973 6 6 -0.003656599 -0.000434048 -0.002376046 7 1 -0.001791224 -0.000012839 -0.000651752 8 1 -0.000067142 0.000368595 -0.000502023 9 6 0.002145053 0.000936088 0.003352720 10 1 -0.000677802 -0.000628035 0.000732165 11 1 -0.000821723 -0.000410702 0.001213448 12 6 -0.000421156 0.000866733 -0.000724636 13 1 0.000723502 -0.000719682 -0.000143646 14 6 0.001313156 -0.000215006 0.000123238 15 1 -0.000217314 -0.000071967 0.000163926 16 1 -0.000012502 0.000548904 -0.000069250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027024 RMS 0.001337432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005040565 RMS 0.000983762 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.36D-03 DEPred=-2.77D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.4000D+00 1.0183D+00 Trust test= 8.50D-01 RLast= 3.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.01555 0.02682 0.02690 Eigenvalues --- 0.02774 0.03104 0.03369 0.03555 0.04081 Eigenvalues --- 0.05033 0.05350 0.05991 0.09168 0.10548 Eigenvalues --- 0.12968 0.13196 0.15644 0.15966 0.15999 Eigenvalues --- 0.16001 0.16106 0.16665 0.21148 0.21283 Eigenvalues --- 0.21920 0.22437 0.24402 0.27039 0.37111 Eigenvalues --- 0.37167 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37253 0.37529 0.46010 Eigenvalues --- 0.52745 0.54595 RFO step: Lambda=-9.01135275D-04 EMin= 2.29568983D-03 Quartic linear search produced a step of -0.08121. Iteration 1 RMS(Cart)= 0.08858107 RMS(Int)= 0.00346246 Iteration 2 RMS(Cart)= 0.00517914 RMS(Int)= 0.00005160 Iteration 3 RMS(Cart)= 0.00001583 RMS(Int)= 0.00005088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00028 -0.00006 0.00096 0.00090 2.03128 R2 2.02787 0.00012 0.00013 0.00014 0.00027 2.02814 R3 2.48400 0.00229 -0.00008 0.00412 0.00404 2.48804 R4 2.03299 0.00100 0.00008 0.00270 0.00278 2.03576 R5 2.86351 -0.00362 0.00042 -0.01708 -0.01666 2.84685 R6 2.05045 -0.00010 -0.00022 0.00000 -0.00022 2.05023 R7 2.05123 0.00055 0.00036 0.00093 0.00128 2.05251 R8 2.91441 0.00504 0.01057 0.00464 0.01521 2.92962 R9 2.04907 0.00113 0.00012 0.00281 0.00293 2.05200 R10 2.04941 0.00032 -0.00007 0.00093 0.00086 2.05027 R11 2.84977 0.00141 0.00060 0.00442 0.00501 2.85478 R12 2.03276 0.00088 -0.00003 0.00258 0.00255 2.03532 R13 2.48576 0.00098 -0.00026 0.00218 0.00192 2.48768 R14 2.02898 -0.00023 0.00000 -0.00062 -0.00061 2.02836 R15 2.02960 0.00047 -0.00002 0.00139 0.00137 2.03097 A1 2.02922 -0.00001 -0.00018 0.00025 -0.00017 2.02905 A2 2.12195 0.00091 -0.00029 0.00661 0.00608 2.12802 A3 2.13170 -0.00087 0.00047 -0.00594 -0.00571 2.12600 A4 2.08372 0.00111 0.00186 0.00440 0.00628 2.09000 A5 2.18012 -0.00030 -0.00054 -0.00051 -0.00104 2.17908 A6 2.01930 -0.00081 -0.00139 -0.00383 -0.00521 2.01410 A7 1.92406 -0.00097 -0.00177 -0.00644 -0.00820 1.91586 A8 1.91540 -0.00015 0.00007 -0.00119 -0.00111 1.91429 A9 1.95324 -0.00041 0.00086 -0.00495 -0.00409 1.94915 A10 1.87551 -0.00012 -0.00066 0.00332 0.00263 1.87813 A11 1.90590 0.00118 0.00122 0.00637 0.00756 1.91347 A12 1.88775 0.00052 0.00025 0.00344 0.00368 1.89143 A13 1.90002 -0.00019 0.00038 -0.00494 -0.00456 1.89546 A14 1.90729 0.00039 -0.00017 0.00147 0.00130 1.90859 A15 1.94285 -0.00030 -0.00047 -0.00177 -0.00224 1.94061 A16 1.88685 -0.00054 -0.00041 -0.00580 -0.00622 1.88063 A17 1.91417 0.00041 0.00092 0.00409 0.00500 1.91917 A18 1.91176 0.00022 -0.00025 0.00674 0.00648 1.91824 A19 2.01377 0.00010 -0.00019 0.00191 0.00172 2.01550 A20 2.17512 0.00081 0.00029 0.00286 0.00314 2.17826 A21 2.09403 -0.00090 -0.00016 -0.00457 -0.00473 2.08930 A22 2.12849 -0.00017 -0.00027 -0.00078 -0.00105 2.12744 A23 2.12464 0.00022 0.00027 0.00138 0.00164 2.12628 A24 2.03004 -0.00005 0.00000 -0.00057 -0.00058 2.02946 D1 -3.13110 -0.00053 0.00186 -0.01607 -0.01421 3.13787 D2 0.01999 -0.00079 -0.00285 -0.02460 -0.02744 -0.00745 D3 -0.01774 0.00091 0.00651 0.02442 0.03093 0.01319 D4 3.13336 0.00066 0.00181 0.01589 0.01770 -3.13213 D5 -0.10603 0.00098 -0.00452 0.15028 0.14578 0.03975 D6 1.95642 0.00015 -0.00633 0.14972 0.14339 2.09981 D7 -2.23087 0.00043 -0.00540 0.15005 0.14463 -2.08623 D8 3.04475 0.00072 -0.00899 0.14199 0.13301 -3.10542 D9 -1.17599 -0.00011 -0.01080 0.14144 0.13063 -1.04536 D10 0.91991 0.00018 -0.00988 0.14176 0.13187 1.05178 D11 0.93545 -0.00016 -0.00544 0.09243 0.08698 1.02243 D12 -1.12179 0.00038 -0.00508 0.10142 0.09633 -1.02546 D13 3.04752 0.00004 -0.00435 0.09314 0.08879 3.13631 D14 -1.19979 0.00052 -0.00462 0.09946 0.09485 -1.10493 D15 3.02616 0.00106 -0.00426 0.10845 0.10421 3.13036 D16 0.91228 0.00071 -0.00353 0.10017 0.09667 1.00895 D17 3.04743 -0.00026 -0.00465 0.09015 0.08549 3.13293 D18 0.99020 0.00028 -0.00428 0.09914 0.09484 1.08504 D19 -1.12368 -0.00007 -0.00355 0.09086 0.08730 -1.03638 D20 -1.10333 0.00002 0.00082 -0.00370 -0.00289 -1.10622 D21 2.01369 0.00023 -0.00119 0.00552 0.00434 2.01803 D22 1.00043 -0.00014 0.00160 -0.00832 -0.00673 0.99370 D23 -2.16573 0.00007 -0.00041 0.00090 0.00049 -2.16524 D24 3.06859 -0.00042 0.00150 -0.00890 -0.00740 3.06119 D25 -0.09757 -0.00021 -0.00051 0.00032 -0.00017 -0.09774 D26 -3.12071 -0.00025 0.00121 -0.00952 -0.00830 -3.12901 D27 0.02686 -0.00035 0.00176 -0.01468 -0.01291 0.01395 D28 -0.00474 -0.00002 -0.00089 0.00020 -0.00070 -0.00544 D29 -3.14036 -0.00012 -0.00033 -0.00497 -0.00531 3.13752 Item Value Threshold Converged? Maximum Force 0.005041 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.312905 0.001800 NO RMS Displacement 0.089939 0.001200 NO Predicted change in Energy=-5.081136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.068880 2.793103 -0.334224 2 1 0 -5.784650 1.893237 -0.848895 3 1 0 -7.119172 2.928986 -0.160229 4 6 0 -5.181027 3.688139 0.045375 5 1 0 -5.505303 4.579529 0.556061 6 6 0 -3.694980 3.573317 -0.173672 7 1 0 -3.474316 2.665002 -0.724451 8 1 0 -3.347273 4.411871 -0.770017 9 6 0 -2.916937 3.571433 1.167236 10 1 0 -3.268026 2.739433 1.770253 11 1 0 -3.131940 4.486542 1.708974 12 6 0 -1.429257 3.448506 0.935138 13 1 0 -1.106956 2.531673 0.470851 14 6 0 -0.542375 4.372420 1.239748 15 1 0 0.504571 4.240173 1.043473 16 1 0 -0.826612 5.301011 1.700181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074909 0.000000 3 H 1.073244 1.824276 0.000000 4 C 1.316612 2.094218 2.091647 0.000000 5 H 2.074017 3.044355 2.417009 1.077280 0.000000 6 C 2.503979 2.765016 3.484312 1.506487 2.195961 7 H 2.626870 2.439006 3.697703 2.133612 3.070836 8 H 3.196477 3.505787 4.098537 2.133379 2.538442 9 C 3.576999 3.886503 4.453502 2.529486 2.844192 10 H 3.503781 3.729528 4.312077 2.744962 3.140958 11 H 3.958284 4.506084 4.670965 2.757493 2.640210 12 C 4.854578 4.956923 5.817633 3.863273 4.247006 13 H 5.033605 4.902056 6.058288 4.256348 4.852467 14 C 5.959353 6.163622 6.877332 4.838581 5.014078 15 H 6.870394 6.974487 7.828765 5.798877 6.039149 16 H 6.157091 6.533977 6.977387 4.929571 4.870287 6 7 8 9 10 6 C 0.000000 7 H 1.084936 0.000000 8 H 1.086140 1.752075 0.000000 9 C 1.550287 2.170430 2.155104 0.000000 10 H 2.157891 2.504324 3.042416 1.085871 0.000000 11 H 2.166876 3.058886 2.489446 1.084956 1.753472 12 C 2.525576 2.747795 2.741243 1.510686 2.140390 13 H 2.863267 2.655357 3.177093 2.200473 2.530184 14 C 3.546159 3.920413 3.450822 2.507067 3.221375 15 H 4.422937 4.630148 4.260861 3.488445 4.124672 16 H 3.837158 4.453955 3.639530 2.764946 3.539363 11 12 13 14 15 11 H 0.000000 12 C 2.139034 0.000000 13 H 3.074901 1.077044 0.000000 14 C 2.634206 1.316422 2.073235 0.000000 15 H 3.705105 2.092407 2.417414 1.073363 0.000000 16 H 2.444989 2.092904 3.042873 1.074742 1.824470 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 2.974448 -0.211374 -0.126479 2 1 0 3.010234 -1.285358 -0.153072 3 1 0 3.894194 0.299704 -0.337951 4 6 0 1.869432 0.441402 0.167273 5 1 0 1.874101 1.518489 0.187141 6 6 0 0.546605 -0.205033 0.486260 7 1 0 0.653846 -1.284610 0.476360 8 1 0 0.229093 0.084493 1.483788 9 6 0 -0.554872 0.218260 -0.519205 10 1 0 -0.237182 -0.061616 -1.519134 11 1 0 -0.666220 1.297266 -0.497357 12 6 0 -1.874198 -0.441699 -0.193620 13 1 0 -1.885079 -1.516252 -0.266016 14 6 0 -2.963022 0.198211 0.177788 15 1 0 -3.874171 -0.319818 0.409224 16 1 0 -2.989175 1.269095 0.264916 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2098307 1.3567667 1.3376387 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 212.9844414790 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998868 0.047573 0.000374 0.000528 Ang= 5.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722266. 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) = -231.692468662 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068973 0.000819497 -0.000470167 2 1 0.000164820 0.000171042 0.000301025 3 1 -0.000066645 -0.000328453 0.000657959 4 6 -0.001522168 -0.000052849 -0.000129969 5 1 -0.000298428 -0.000179446 -0.000234127 6 6 0.000232669 -0.000305467 -0.001088839 7 1 0.000415092 0.000053335 0.000174402 8 1 0.000264565 -0.000074560 0.000262368 9 6 0.001419351 0.000067988 0.000056447 10 1 0.000037701 0.000039697 -0.000261025 11 1 0.000059882 -0.000187267 0.000133457 12 6 -0.000402501 0.000252508 0.000568652 13 1 -0.000011675 0.000001576 0.000232483 14 6 -0.000349695 -0.000091044 -0.000222846 15 1 -0.000018517 -0.000033834 -0.000123014 16 1 0.000006575 -0.000152724 0.000143193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522168 RMS 0.000427673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681907 RMS 0.000348995 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.76D-04 DEPred=-5.08D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 2.4000D+00 1.3295D+00 Trust test= 9.37D-01 RLast= 4.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00245 0.01552 0.02682 0.02688 Eigenvalues --- 0.03034 0.03132 0.03369 0.03553 0.04103 Eigenvalues --- 0.05019 0.05335 0.05985 0.09368 0.10481 Eigenvalues --- 0.12986 0.13157 0.15644 0.15985 0.15998 Eigenvalues --- 0.16001 0.16249 0.16709 0.21019 0.21375 Eigenvalues --- 0.21857 0.22725 0.26026 0.26341 0.37141 Eigenvalues --- 0.37207 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37346 0.37546 0.46029 Eigenvalues --- 0.53527 0.54615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.26430265D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06606 -0.06606 Iteration 1 RMS(Cart)= 0.04275288 RMS(Int)= 0.00082370 Iteration 2 RMS(Cart)= 0.00131771 RMS(Int)= 0.00002088 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03128 -0.00024 0.00006 -0.00060 -0.00054 2.03074 R2 2.02814 0.00013 0.00002 0.00037 0.00039 2.02853 R3 2.48804 -0.00070 0.00027 -0.00139 -0.00112 2.48691 R4 2.03576 -0.00017 0.00018 -0.00027 -0.00008 2.03568 R5 2.84685 0.00168 -0.00110 0.00573 0.00463 2.85147 R6 2.05023 -0.00005 -0.00001 -0.00018 -0.00019 2.05004 R7 2.05251 -0.00012 0.00008 -0.00024 -0.00016 2.05235 R8 2.92962 0.00083 0.00100 0.00509 0.00610 2.93571 R9 2.05200 -0.00019 0.00019 -0.00044 -0.00025 2.05175 R10 2.05027 -0.00010 0.00006 -0.00034 -0.00029 2.04998 R11 2.85478 -0.00085 0.00033 -0.00129 -0.00096 2.85382 R12 2.03532 -0.00011 0.00017 -0.00020 -0.00003 2.03529 R13 2.48768 -0.00049 0.00013 -0.00085 -0.00072 2.48696 R14 2.02836 0.00001 -0.00004 -0.00003 -0.00007 2.02829 R15 2.03097 -0.00007 0.00009 -0.00010 -0.00001 2.03096 A1 2.02905 0.00014 -0.00001 0.00091 0.00081 2.02986 A2 2.12802 -0.00030 0.00040 -0.00144 -0.00113 2.12689 A3 2.12600 0.00017 -0.00038 0.00089 0.00042 2.12642 A4 2.09000 -0.00045 0.00041 -0.00160 -0.00122 2.08878 A5 2.17908 0.00018 -0.00007 0.00050 0.00039 2.17948 A6 2.01410 0.00027 -0.00034 0.00105 0.00067 2.01477 A7 1.91586 0.00042 -0.00054 0.00221 0.00166 1.91752 A8 1.91429 0.00023 -0.00007 0.00431 0.00424 1.91852 A9 1.94915 -0.00026 -0.00027 -0.00174 -0.00201 1.94714 A10 1.87813 0.00000 0.00017 0.00061 0.00077 1.87891 A11 1.91347 -0.00035 0.00050 -0.00427 -0.00377 1.90970 A12 1.89143 -0.00005 0.00024 -0.00109 -0.00084 1.89059 A13 1.89546 -0.00034 -0.00030 -0.00331 -0.00361 1.89185 A14 1.90859 -0.00003 0.00009 0.00063 0.00071 1.90930 A15 1.94061 0.00070 -0.00015 0.00305 0.00290 1.94351 A16 1.88063 0.00009 -0.00041 -0.00089 -0.00130 1.87932 A17 1.91917 -0.00019 0.00033 -0.00024 0.00010 1.91927 A18 1.91824 -0.00025 0.00043 0.00059 0.00102 1.91926 A19 2.01550 -0.00001 0.00011 0.00002 0.00013 2.01562 A20 2.17826 0.00001 0.00021 0.00008 0.00029 2.17855 A21 2.08930 0.00000 -0.00031 -0.00009 -0.00040 2.08890 A22 2.12744 -0.00009 -0.00007 -0.00072 -0.00079 2.12665 A23 2.12628 0.00000 0.00011 0.00040 0.00051 2.12679 A24 2.02946 0.00008 -0.00004 0.00031 0.00027 2.02974 D1 3.13787 0.00030 -0.00094 0.00951 0.00857 -3.13674 D2 -0.00745 0.00005 -0.00181 -0.00634 -0.00815 -0.01559 D3 0.01319 -0.00050 0.00204 -0.01678 -0.01474 -0.00154 D4 -3.13213 -0.00075 0.00117 -0.03262 -0.03145 3.11961 D5 0.03975 0.00002 0.00963 0.07168 0.08131 0.12107 D6 2.09981 0.00041 0.00947 0.07633 0.08581 2.18562 D7 -2.08623 0.00035 0.00955 0.07672 0.08628 -1.99995 D8 -3.10542 -0.00022 0.00879 0.05645 0.06523 -3.04019 D9 -1.04536 0.00017 0.00863 0.06109 0.06972 -0.97564 D10 1.05178 0.00011 0.00871 0.06149 0.07020 1.12197 D11 1.02243 -0.00001 0.00575 0.00570 0.01145 1.03388 D12 -1.02546 0.00010 0.00636 0.00830 0.01467 -1.01079 D13 3.13631 -0.00002 0.00587 0.00515 0.01101 -3.13586 D14 -1.10493 -0.00012 0.00627 0.00700 0.01327 -1.09166 D15 3.13036 -0.00002 0.00688 0.00960 0.01648 -3.13634 D16 1.00895 -0.00014 0.00639 0.00645 0.01283 1.02178 D17 3.13293 0.00009 0.00565 0.00926 0.01491 -3.13535 D18 1.08504 0.00020 0.00627 0.01186 0.01812 1.10316 D19 -1.03638 0.00007 0.00577 0.00871 0.01447 -1.02191 D20 -1.10622 0.00008 -0.00019 0.00020 0.00001 -1.10621 D21 2.01803 0.00008 0.00029 0.00066 0.00095 2.01898 D22 0.99370 -0.00002 -0.00044 -0.00212 -0.00257 0.99113 D23 -2.16524 -0.00002 0.00003 -0.00167 -0.00163 -2.16687 D24 3.06119 -0.00018 -0.00049 -0.00300 -0.00349 3.05770 D25 -0.09774 -0.00018 -0.00001 -0.00254 -0.00256 -0.10030 D26 -3.12901 0.00009 -0.00055 -0.00027 -0.00082 -3.12983 D27 0.01395 0.00017 -0.00085 0.00266 0.00181 0.01576 D28 -0.00544 0.00009 -0.00005 0.00020 0.00016 -0.00529 D29 3.13752 0.00017 -0.00035 0.00314 0.00278 3.14030 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.172429 0.001800 NO RMS Displacement 0.042933 0.001200 NO Predicted change in Energy=-6.703028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.063472 2.787152 -0.298887 2 1 0 -5.775243 1.859104 -0.757650 3 1 0 -7.111391 2.916998 -0.105744 4 6 0 -5.180063 3.710602 0.015327 5 1 0 -5.507562 4.626470 0.478325 6 6 0 -3.691464 3.589283 -0.199706 7 1 0 -3.472256 2.686368 -0.759665 8 1 0 -3.331558 4.432999 -0.781196 9 6 0 -2.920263 3.560883 1.148568 10 1 0 -3.274683 2.714007 1.728237 11 1 0 -3.143892 4.461438 1.710523 12 6 0 -1.430629 3.447434 0.927749 13 1 0 -1.101015 2.541705 0.447125 14 6 0 -0.549422 4.366424 1.260758 15 1 0 0.499532 4.240213 1.071572 16 1 0 -0.839753 5.283292 1.740464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074622 0.000000 3 H 1.073451 1.824668 0.000000 4 C 1.316018 2.092792 2.091529 0.000000 5 H 2.072724 3.042630 2.415719 1.077235 0.000000 6 C 2.505927 2.765312 3.486645 1.508934 2.198566 7 H 2.633795 2.447063 3.704606 2.136884 3.072309 8 H 3.225646 3.549237 4.128151 2.138522 2.521670 9 C 3.545920 3.831531 4.421928 2.532459 2.877294 10 H 3.448467 3.628126 4.257349 2.749133 3.194611 11 H 3.919810 4.448373 4.628733 2.753803 2.670671 12 C 4.837752 4.923315 5.798321 3.867819 4.267727 13 H 5.024217 4.875022 6.047407 4.265138 4.874923 14 C 5.944017 6.137575 6.857667 4.839838 5.026229 15 H 6.860217 6.956187 7.814290 5.801202 6.048663 16 H 6.138152 6.505744 6.952789 4.928259 4.879841 6 7 8 9 10 6 C 0.000000 7 H 1.084833 0.000000 8 H 1.086058 1.752422 0.000000 9 C 1.553513 2.170444 2.157254 0.000000 10 H 2.157957 2.495888 3.042273 1.085738 0.000000 11 H 2.170130 3.059497 2.498938 1.084805 1.752408 12 C 2.530346 2.755872 2.739592 1.510179 2.139914 13 H 2.868142 2.664593 3.171923 2.200093 2.528986 14 C 3.550962 3.930351 3.451708 2.506465 3.221190 15 H 4.427676 4.641440 4.259950 3.487466 4.123738 16 H 3.842679 4.463713 3.645663 2.765060 3.539811 11 12 13 14 15 11 H 0.000000 12 C 2.139208 0.000000 13 H 3.074881 1.077028 0.000000 14 C 2.634880 1.316041 2.072644 0.000000 15 H 3.705636 2.091580 2.415909 1.073325 0.000000 16 H 2.446508 2.092848 3.042578 1.074736 1.824586 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 2.959646 -0.214321 -0.151464 2 1 0 2.979519 -1.288349 -0.181112 3 1 0 3.873813 0.285640 -0.409604 4 6 0 1.872888 0.451599 0.176271 5 1 0 1.891159 1.528588 0.190278 6 6 0 0.546725 -0.178701 0.523972 7 1 0 0.654945 -1.256522 0.582734 8 1 0 0.213697 0.172371 1.496269 9 6 0 -0.545259 0.174400 -0.523068 10 1 0 -0.216350 -0.181750 -1.494564 11 1 0 -0.649422 1.252393 -0.585381 12 6 0 -1.872235 -0.452113 -0.166340 13 1 0 -1.889514 -1.528984 -0.159928 14 6 0 -2.961244 0.219043 0.142807 15 1 0 -3.878124 -0.276376 0.399550 16 1 0 -2.982841 1.293546 0.148690 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9585009 1.3605827 1.3431637 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 212.9860663744 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 0.026801 0.000279 0.000574 Ang= 3.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722208. 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) = -231.692525284 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 -0.000049580 -0.000391573 0.000676426 2 1 0.000027442 0.000102459 -0.000238751 3 1 0.000004023 0.000120315 -0.000347399 4 6 0.000277814 0.000492225 0.000696736 5 1 -0.000054334 -0.000170332 -0.000144543 6 6 0.000327444 0.000011614 -0.000642623 7 1 0.000180493 -0.000018313 0.000087006 8 1 -0.000089614 -0.000196235 0.000227231 9 6 0.000024422 0.000078401 -0.000302534 10 1 0.000037916 0.000012273 -0.000163479 11 1 0.000093087 -0.000004155 -0.000008624 12 6 -0.000806660 -0.000119936 0.000050103 13 1 -0.000022569 0.000008206 0.000134243 14 6 0.000032361 0.000136588 0.000066368 15 1 0.000038153 0.000042004 -0.000099812 16 1 -0.000020398 -0.000103542 0.000009651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806660 RMS 0.000258343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833763 RMS 0.000200378 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= -5.66D-05 DEPred=-6.70D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4000D+00 5.9109D-01 Trust test= 8.45D-01 RLast= 1.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00250 0.01621 0.02658 0.02683 Eigenvalues --- 0.03096 0.03363 0.03533 0.03698 0.04119 Eigenvalues --- 0.04980 0.05367 0.06000 0.09136 0.10488 Eigenvalues --- 0.12939 0.13157 0.15601 0.15974 0.15998 Eigenvalues --- 0.16008 0.16146 0.16700 0.20838 0.21341 Eigenvalues --- 0.21666 0.22570 0.25602 0.28102 0.37139 Eigenvalues --- 0.37176 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37251 0.37319 0.37591 0.46168 Eigenvalues --- 0.53277 0.54602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.32987359D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86359 0.14307 -0.00666 Iteration 1 RMS(Cart)= 0.00425404 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 0.00002 0.00008 -0.00014 -0.00006 2.03068 R2 2.02853 -0.00005 -0.00005 -0.00002 -0.00007 2.02846 R3 2.48691 0.00011 0.00018 0.00010 0.00028 2.48719 R4 2.03568 -0.00019 0.00003 -0.00055 -0.00052 2.03516 R5 2.85147 -0.00010 -0.00074 0.00166 0.00092 2.85239 R6 2.05004 0.00001 0.00003 -0.00006 -0.00004 2.05000 R7 2.05235 -0.00030 0.00003 -0.00079 -0.00076 2.05159 R8 2.93571 -0.00058 -0.00073 -0.00021 -0.00094 2.93477 R9 2.05175 -0.00011 0.00005 -0.00035 -0.00029 2.05145 R10 2.04998 -0.00003 0.00004 -0.00014 -0.00009 2.04989 R11 2.85382 -0.00079 0.00016 -0.00230 -0.00213 2.85169 R12 2.03529 -0.00007 0.00002 -0.00021 -0.00019 2.03510 R13 2.48696 0.00008 0.00011 0.00000 0.00011 2.48707 R14 2.02829 0.00005 0.00001 0.00011 0.00011 2.02840 R15 2.03096 -0.00008 0.00001 -0.00023 -0.00022 2.03074 A1 2.02986 0.00002 -0.00011 0.00040 0.00027 2.03013 A2 2.12689 -0.00009 0.00019 -0.00091 -0.00073 2.12616 A3 2.12642 0.00007 -0.00010 0.00057 0.00046 2.12687 A4 2.08878 0.00002 0.00021 -0.00084 -0.00063 2.08815 A5 2.17948 -0.00027 -0.00006 -0.00105 -0.00111 2.17837 A6 2.01477 0.00025 -0.00013 0.00192 0.00180 2.01657 A7 1.91752 0.00039 -0.00028 0.00275 0.00247 1.91999 A8 1.91852 0.00025 -0.00059 0.00150 0.00091 1.91943 A9 1.94714 -0.00083 0.00025 -0.00398 -0.00374 1.94340 A10 1.87891 -0.00008 -0.00009 0.00111 0.00102 1.87993 A11 1.90970 0.00009 0.00056 -0.00136 -0.00079 1.90891 A12 1.89059 0.00020 0.00014 0.00010 0.00024 1.89084 A13 1.89185 -0.00004 0.00046 -0.00130 -0.00084 1.89102 A14 1.90930 0.00005 -0.00009 0.00069 0.00061 1.90990 A15 1.94351 -0.00003 -0.00041 0.00096 0.00055 1.94405 A16 1.87932 0.00004 0.00014 0.00027 0.00041 1.87973 A17 1.91927 0.00000 0.00002 -0.00061 -0.00059 1.91868 A18 1.91926 -0.00002 -0.00010 -0.00005 -0.00015 1.91911 A19 2.01562 0.00002 -0.00001 0.00010 0.00009 2.01572 A20 2.17855 -0.00006 -0.00002 0.00001 -0.00001 2.17854 A21 2.08890 0.00004 0.00002 -0.00011 -0.00008 2.08882 A22 2.12665 0.00004 0.00010 0.00005 0.00015 2.12680 A23 2.12679 -0.00007 -0.00006 -0.00045 -0.00051 2.12628 A24 2.02974 0.00003 -0.00004 0.00040 0.00036 2.03010 D1 -3.13674 -0.00027 -0.00126 -0.00700 -0.00826 3.13818 D2 -0.01559 -0.00017 0.00093 -0.00458 -0.00365 -0.01924 D3 -0.00154 0.00027 0.00222 0.00361 0.00583 0.00429 D4 3.11961 0.00036 0.00441 0.00603 0.01044 3.13005 D5 0.12107 -0.00020 -0.01012 0.01168 0.00156 0.12262 D6 2.18562 0.00009 -0.01075 0.01562 0.00487 2.19049 D7 -1.99995 -0.00003 -0.01081 0.01417 0.00336 -1.99659 D8 -3.04019 -0.00011 -0.00801 0.01398 0.00597 -3.03422 D9 -0.97564 0.00018 -0.00864 0.01792 0.00929 -0.96635 D10 1.12197 0.00006 -0.00870 0.01647 0.00778 1.12975 D11 1.03388 0.00005 -0.00098 -0.00353 -0.00451 1.02937 D12 -1.01079 -0.00001 -0.00136 -0.00350 -0.00486 -1.01565 D13 -3.13586 0.00000 -0.00091 -0.00454 -0.00545 -3.14131 D14 -1.09166 0.00004 -0.00118 -0.00345 -0.00463 -1.09629 D15 -3.13634 -0.00002 -0.00155 -0.00342 -0.00498 -3.14131 D16 1.02178 0.00000 -0.00111 -0.00446 -0.00557 1.01621 D17 -3.13535 -0.00003 -0.00146 -0.00409 -0.00555 -3.14090 D18 1.10316 -0.00009 -0.00184 -0.00406 -0.00590 1.09726 D19 -1.02191 -0.00008 -0.00139 -0.00510 -0.00649 -1.02840 D20 -1.10621 0.00001 -0.00002 -0.00014 -0.00016 -1.10637 D21 2.01898 0.00000 -0.00010 -0.00023 -0.00034 2.01864 D22 0.99113 -0.00007 0.00031 -0.00155 -0.00125 0.98988 D23 -2.16687 -0.00008 0.00023 -0.00165 -0.00142 -2.16829 D24 3.05770 -0.00003 0.00043 -0.00162 -0.00119 3.05651 D25 -0.10030 -0.00004 0.00035 -0.00171 -0.00137 -0.10166 D26 -3.12983 0.00009 0.00006 0.00339 0.00345 -3.12638 D27 0.01576 0.00005 -0.00033 0.00290 0.00257 0.01833 D28 -0.00529 0.00008 -0.00003 0.00330 0.00327 -0.00201 D29 3.14030 0.00004 -0.00042 0.00280 0.00239 -3.14049 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.010680 0.001800 NO RMS Displacement 0.004263 0.001200 NO Predicted change in Energy=-9.730713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060741 2.783352 -0.293235 2 1 0 -5.769999 1.857518 -0.754805 3 1 0 -7.109755 2.913073 -0.106256 4 6 0 -5.179762 3.710425 0.017738 5 1 0 -5.510411 4.626902 0.476635 6 6 0 -3.691043 3.592720 -0.201827 7 1 0 -3.468724 2.691160 -0.762702 8 1 0 -3.333538 4.438578 -0.780929 9 6 0 -2.921244 3.563483 1.146656 10 1 0 -3.278098 2.717312 1.725569 11 1 0 -3.143125 4.464528 1.708426 12 6 0 -1.432716 3.446211 0.928108 13 1 0 -1.104642 2.539299 0.448887 14 6 0 -0.549671 4.363482 1.261223 15 1 0 0.498967 4.235978 1.070817 16 1 0 -0.838631 5.280351 1.741497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073415 1.824762 0.000000 4 C 1.316165 2.092478 2.091893 0.000000 5 H 2.072255 3.041927 2.415548 1.076962 0.000000 6 C 2.505773 2.763832 3.486925 1.509420 2.199988 7 H 2.635802 2.447629 3.706383 2.139074 3.074336 8 H 3.227267 3.549491 4.128215 2.139303 2.521053 9 C 3.540951 3.826392 4.420005 2.529220 2.878121 10 H 3.438464 3.619541 4.251530 2.742132 3.192115 11 H 3.917331 4.445725 4.629712 2.752270 2.673522 12 C 4.832150 4.916113 5.795077 3.865092 4.269128 13 H 5.017293 4.866134 6.042291 4.261928 4.875414 14 C 5.940121 6.131562 6.856266 4.838438 5.029305 15 H 6.855693 6.949094 7.812056 5.799409 6.051322 16 H 6.135599 6.501208 6.953071 4.927620 4.883892 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.085654 1.752734 0.000000 9 C 1.553014 2.169408 2.156702 0.000000 10 H 2.156784 2.495700 3.041112 1.085583 0.000000 11 H 2.170099 3.058974 2.496762 1.084757 1.752505 12 C 2.529477 2.752139 2.742029 1.509049 2.138380 13 H 2.867507 2.660807 3.176112 2.199063 2.526958 14 C 3.550043 3.926042 3.453396 2.505490 3.220218 15 H 4.426012 4.635820 4.261233 3.486523 4.123259 16 H 3.841987 4.460080 3.646338 2.763829 3.538421 11 12 13 14 15 11 H 0.000000 12 C 2.138074 0.000000 13 H 3.073818 1.076929 0.000000 14 C 2.633667 1.316101 2.072565 0.000000 15 H 3.704539 2.091769 2.416004 1.073384 0.000000 16 H 2.444863 2.092513 3.042198 1.074620 1.824745 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 2.956347 -0.216775 -0.155445 2 1 0 2.974026 -1.290971 -0.178602 3 1 0 3.873453 0.279866 -0.409379 4 6 0 1.872105 0.452476 0.174423 5 1 0 1.894555 1.529103 0.189153 6 6 0 0.546150 -0.175715 0.528782 7 1 0 0.651213 -1.253568 0.592130 8 1 0 0.214014 0.181346 1.498750 9 6 0 -0.543910 0.174837 -0.520377 10 1 0 -0.212280 -0.182761 -1.490241 11 1 0 -0.649537 1.252523 -0.584679 12 6 0 -1.870038 -0.452479 -0.166699 13 1 0 -1.886233 -1.529263 -0.159703 14 6 0 -2.960509 0.217683 0.139696 15 1 0 -3.876724 -0.278490 0.397603 16 1 0 -2.983360 1.292056 0.142689 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9419472 1.3623094 1.3449046 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 213.0491511989 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001194 0.000053 0.000041 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692531829 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000007623 0.000146736 -0.000271997 2 1 0.000005408 -0.000090741 0.000073739 3 1 0.000048132 -0.000086809 0.000149210 4 6 0.000157086 0.000056049 -0.000254716 5 1 0.000130441 -0.000042626 0.000097081 6 6 -0.000046025 0.000068885 0.000246062 7 1 -0.000120899 0.000015313 0.000011865 8 1 -0.000084323 -0.000051444 0.000013645 9 6 0.000073640 -0.000037500 0.000047209 10 1 -0.000064647 -0.000030549 -0.000040705 11 1 -0.000017826 -0.000001928 -0.000006160 12 6 -0.000152514 0.000010156 -0.000011772 13 1 0.000012696 -0.000013470 -0.000008978 14 6 0.000046649 0.000029715 -0.000064292 15 1 0.000006983 -0.000006874 0.000057900 16 1 -0.000002423 0.000035087 -0.000038089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271997 RMS 0.000092210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375328 RMS 0.000071800 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= -6.55D-06 DEPred=-9.73D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.4000D+00 8.3944D-02 Trust test= 6.73D-01 RLast= 2.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00250 0.01669 0.02682 0.02710 Eigenvalues --- 0.03099 0.03368 0.03463 0.04114 0.04615 Eigenvalues --- 0.05049 0.05341 0.06000 0.09382 0.10472 Eigenvalues --- 0.12913 0.13140 0.15728 0.15931 0.15997 Eigenvalues --- 0.16008 0.16193 0.16770 0.20735 0.21183 Eigenvalues --- 0.21425 0.22665 0.26151 0.27685 0.36545 Eigenvalues --- 0.37162 0.37211 0.37228 0.37230 0.37230 Eigenvalues --- 0.37237 0.37239 0.37372 0.37469 0.44876 Eigenvalues --- 0.53236 0.54646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.00896626D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73049 0.24060 0.02125 0.00765 Iteration 1 RMS(Cart)= 0.00241696 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00005 0.00002 0.00008 0.00010 2.03078 R2 2.02846 -0.00003 0.00001 -0.00009 -0.00008 2.02838 R3 2.48719 -0.00001 -0.00007 0.00003 -0.00004 2.48715 R4 2.03516 -0.00003 0.00012 -0.00026 -0.00014 2.03503 R5 2.85239 -0.00038 -0.00025 -0.00098 -0.00123 2.85116 R6 2.05000 -0.00004 0.00002 -0.00008 -0.00006 2.04994 R7 2.05159 -0.00008 0.00020 -0.00043 -0.00023 2.05136 R8 2.93477 -0.00010 -0.00004 -0.00064 -0.00068 2.93409 R9 2.05145 0.00002 0.00006 -0.00005 0.00002 2.05147 R10 2.04989 0.00000 0.00003 -0.00002 0.00000 2.04990 R11 2.85169 -0.00008 0.00056 -0.00072 -0.00015 2.85154 R12 2.03510 0.00002 0.00003 -0.00003 0.00000 2.03510 R13 2.48707 0.00006 -0.00002 0.00008 0.00006 2.48713 R14 2.02840 0.00000 -0.00002 0.00004 0.00002 2.02842 R15 2.03074 0.00001 0.00005 -0.00005 0.00000 2.03073 A1 2.03013 -0.00002 -0.00009 -0.00003 -0.00011 2.03001 A2 2.12616 0.00002 0.00018 -0.00017 0.00002 2.12618 A3 2.12687 0.00000 -0.00009 0.00020 0.00011 2.12698 A4 2.08815 0.00014 0.00016 0.00037 0.00053 2.08868 A5 2.17837 -0.00005 0.00029 -0.00046 -0.00017 2.17820 A6 2.01657 -0.00009 -0.00046 0.00005 -0.00042 2.01615 A7 1.91999 -0.00008 -0.00065 0.00004 -0.00061 1.91938 A8 1.91943 -0.00003 -0.00036 0.00026 -0.00010 1.91933 A9 1.94340 0.00001 0.00110 -0.00151 -0.00041 1.94299 A10 1.87993 0.00001 -0.00032 0.00053 0.00021 1.88014 A11 1.90891 0.00007 0.00026 0.00023 0.00049 1.90940 A12 1.89084 0.00003 -0.00007 0.00053 0.00046 1.89130 A13 1.89102 -0.00001 0.00036 -0.00044 -0.00007 1.89094 A14 1.90990 -0.00001 -0.00019 0.00007 -0.00012 1.90978 A15 1.94405 -0.00007 -0.00021 -0.00002 -0.00023 1.94382 A16 1.87973 0.00000 -0.00002 0.00013 0.00011 1.87984 A17 1.91868 0.00007 0.00012 0.00026 0.00038 1.91906 A18 1.91911 0.00003 -0.00004 -0.00001 -0.00005 1.91906 A19 2.01572 0.00000 -0.00004 0.00009 0.00004 2.01576 A20 2.17854 0.00001 -0.00003 0.00000 -0.00003 2.17850 A21 2.08882 -0.00001 0.00007 -0.00008 -0.00001 2.08880 A22 2.12680 0.00002 -0.00001 0.00017 0.00016 2.12696 A23 2.12628 0.00000 0.00011 -0.00018 -0.00007 2.12620 A24 2.03010 -0.00002 -0.00010 0.00002 -0.00008 2.03002 D1 3.13818 0.00014 0.00209 0.00089 0.00298 3.14116 D2 -0.01924 0.00004 0.00143 -0.00234 -0.00092 -0.02016 D3 0.00429 -0.00010 -0.00138 0.00019 -0.00119 0.00310 D4 3.13005 -0.00020 -0.00204 -0.00304 -0.00508 3.12496 D5 0.12262 0.00006 -0.00389 0.00088 -0.00300 0.11962 D6 2.19049 0.00000 -0.00489 0.00171 -0.00318 2.18731 D7 -1.99659 0.00002 -0.00451 0.00157 -0.00293 -1.99953 D8 -3.03422 -0.00003 -0.00451 -0.00223 -0.00675 -3.04097 D9 -0.96635 -0.00009 -0.00552 -0.00141 -0.00692 -0.97328 D10 1.12975 -0.00007 -0.00513 -0.00154 -0.00668 1.12307 D11 1.02937 -0.00002 0.00022 -0.00022 0.00000 1.02937 D12 -1.01565 -0.00001 0.00015 -0.00017 -0.00002 -1.01567 D13 -3.14131 0.00001 0.00047 -0.00020 0.00027 -3.14104 D14 -1.09629 0.00003 0.00014 0.00057 0.00071 -1.09558 D15 -3.14131 0.00004 0.00007 0.00062 0.00069 -3.14063 D16 1.01621 0.00006 0.00039 0.00059 0.00098 1.01720 D17 -3.14090 -0.00004 0.00041 -0.00049 -0.00008 -3.14097 D18 1.09726 -0.00003 0.00034 -0.00044 -0.00010 1.09717 D19 -1.02840 -0.00001 0.00066 -0.00046 0.00020 -1.02820 D20 -1.10637 -0.00004 0.00007 -0.00102 -0.00096 -1.10732 D21 2.01864 -0.00005 0.00003 -0.00106 -0.00103 2.01762 D22 0.98988 -0.00006 0.00046 -0.00141 -0.00095 0.98893 D23 -2.16829 -0.00007 0.00043 -0.00145 -0.00102 -2.16931 D24 3.05651 0.00000 0.00048 -0.00110 -0.00062 3.05589 D25 -0.10166 0.00000 0.00044 -0.00113 -0.00069 -0.10235 D26 -3.12638 -0.00004 -0.00084 -0.00035 -0.00119 -3.12757 D27 0.01833 -0.00004 -0.00065 -0.00056 -0.00121 0.01712 D28 -0.00201 -0.00005 -0.00088 -0.00039 -0.00127 -0.00328 D29 -3.14049 -0.00005 -0.00068 -0.00060 -0.00128 3.14141 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.010075 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-1.931873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060273 2.784585 -0.295404 2 1 0 -5.770085 1.859893 -0.759728 3 1 0 -7.108716 2.912511 -0.104276 4 6 0 -5.178820 3.710408 0.017848 5 1 0 -5.508048 4.624680 0.481967 6 6 0 -3.690792 3.592097 -0.201593 7 1 0 -3.469450 2.689916 -0.761796 8 1 0 -3.333205 4.437248 -0.781446 9 6 0 -2.921684 3.563589 1.146885 10 1 0 -3.279087 2.717930 1.726223 11 1 0 -3.143538 4.465166 1.707814 12 6 0 -1.433215 3.446054 0.928633 13 1 0 -1.105024 2.538445 0.450812 14 6 0 -0.550249 4.363944 1.260377 15 1 0 0.498573 4.235907 1.071298 16 1 0 -0.839519 5.281998 1.738188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074644 0.000000 3 H 1.073372 1.824707 0.000000 4 C 1.316144 2.092517 2.091902 0.000000 5 H 2.072489 3.042124 2.416059 1.076889 0.000000 6 C 2.505058 2.763242 3.486188 1.508767 2.199068 7 H 2.634169 2.445785 3.704880 2.138035 3.073457 8 H 3.225590 3.547057 4.127695 2.138565 2.522159 9 C 3.540874 3.827682 4.418206 2.528032 2.873554 10 H 3.438955 3.622327 4.249075 2.740901 3.186241 11 H 3.917216 4.446905 4.627855 2.751003 2.668156 12 C 4.831715 4.916799 5.793348 3.863803 4.265318 13 H 5.017162 4.867098 6.040891 4.261076 4.872368 14 C 5.939292 6.131703 6.854372 4.836802 5.025304 15 H 6.855120 6.949401 7.810518 5.798163 6.047971 16 H 6.134235 6.500836 6.950681 4.925342 4.879070 6 7 8 9 10 6 C 0.000000 7 H 1.084781 0.000000 8 H 1.085531 1.752745 0.000000 9 C 1.552654 2.169428 2.156639 0.000000 10 H 2.156419 2.495448 3.040951 1.085591 0.000000 11 H 2.169694 3.058873 2.496631 1.084759 1.752582 12 C 2.528912 2.752371 2.741678 1.508969 2.138588 13 H 2.867406 2.661555 3.176272 2.199021 2.526943 14 C 3.549100 3.925975 3.452427 2.505424 3.220704 15 H 4.425554 4.636327 4.260953 3.486528 4.123578 16 H 3.840348 4.459299 3.644259 2.763689 3.539220 11 12 13 14 15 11 H 0.000000 12 C 2.137970 0.000000 13 H 3.073735 1.076929 0.000000 14 C 2.633551 1.316132 2.072587 0.000000 15 H 3.704414 2.091895 2.416175 1.073393 0.000000 16 H 2.444717 2.092497 3.042189 1.074619 1.824703 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 2.956258 -0.216118 -0.154027 2 1 0 2.975132 -1.290355 -0.176799 3 1 0 3.871922 0.281375 -0.411299 4 6 0 1.871133 0.452069 0.175012 5 1 0 1.891086 1.528709 0.186853 6 6 0 0.546030 -0.177345 0.527600 7 1 0 0.652082 -1.255270 0.587446 8 1 0 0.214233 0.176506 1.498722 9 6 0 -0.543688 0.176282 -0.520348 10 1 0 -0.211832 -0.178282 -1.491257 11 1 0 -0.649345 1.254167 -0.581193 12 6 0 -1.869672 -0.452073 -0.168319 13 1 0 -1.886104 -1.528872 -0.165300 14 6 0 -2.959844 0.217194 0.141213 15 1 0 -3.876406 -0.279589 0.396740 16 1 0 -2.982072 1.291552 0.149303 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9473841 1.3628833 1.3454319 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 213.0819795355 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001186 0.000008 -0.000041 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692533639 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000016893 0.000014857 -0.000025030 2 1 -0.000001659 -0.000017068 0.000015252 3 1 -0.000005256 0.000004036 -0.000016929 4 6 -0.000077715 -0.000080926 0.000023495 5 1 0.000010818 0.000035029 0.000007864 6 6 -0.000011345 0.000047366 -0.000033646 7 1 -0.000008726 0.000016753 -0.000004239 8 1 0.000032790 0.000012285 -0.000015538 9 6 0.000136875 0.000002549 0.000031631 10 1 -0.000015899 -0.000024842 -0.000023443 11 1 -0.000015119 -0.000008362 0.000012745 12 6 -0.000051830 -0.000002405 0.000044233 13 1 0.000016042 -0.000033931 0.000036561 14 6 0.000017355 0.000016141 -0.000067938 15 1 -0.000012421 0.000005015 -0.000003445 16 1 0.000002984 0.000013504 0.000018425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136875 RMS 0.000034399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086679 RMS 0.000023875 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= -1.81D-06 DEPred=-1.93D-06 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.4000D+00 4.4463D-02 Trust test= 9.37D-01 RLast= 1.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00250 0.01861 0.02682 0.02712 Eigenvalues --- 0.02930 0.03126 0.03373 0.04127 0.04868 Eigenvalues --- 0.05024 0.05383 0.06002 0.09428 0.10401 Eigenvalues --- 0.12997 0.13126 0.15669 0.15951 0.15998 Eigenvalues --- 0.16020 0.16216 0.16660 0.20893 0.21271 Eigenvalues --- 0.21623 0.22661 0.26227 0.30630 0.36985 Eigenvalues --- 0.37192 0.37215 0.37229 0.37230 0.37232 Eigenvalues --- 0.37234 0.37293 0.37388 0.37475 0.44197 Eigenvalues --- 0.53263 0.54647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.01402794D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85062 0.09652 0.04345 0.00649 0.00292 Iteration 1 RMS(Cart)= 0.00088385 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00001 -0.00001 0.00004 0.00003 2.03081 R2 2.02838 0.00000 0.00001 -0.00002 -0.00001 2.02837 R3 2.48715 0.00002 -0.00001 0.00005 0.00004 2.48720 R4 2.03503 0.00003 0.00004 0.00001 0.00005 2.03508 R5 2.85116 0.00009 0.00014 0.00005 0.00019 2.85135 R6 2.04994 -0.00001 0.00001 -0.00006 -0.00005 2.04989 R7 2.05136 0.00003 0.00007 -0.00005 0.00003 2.05138 R8 2.93409 0.00008 0.00005 0.00023 0.00028 2.93437 R9 2.05147 0.00001 0.00001 0.00001 0.00001 2.05148 R10 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 R11 2.85154 -0.00003 0.00013 -0.00028 -0.00015 2.85139 R12 2.03510 0.00002 0.00000 0.00003 0.00004 2.03514 R13 2.48713 0.00002 -0.00001 0.00007 0.00006 2.48719 R14 2.02842 -0.00001 -0.00001 -0.00002 -0.00003 2.02839 R15 2.03073 0.00002 0.00001 0.00003 0.00004 2.03078 A1 2.03001 -0.00001 0.00000 -0.00003 -0.00003 2.02998 A2 2.12618 0.00001 0.00003 0.00000 0.00003 2.12621 A3 2.12698 0.00000 -0.00003 0.00003 0.00001 2.12699 A4 2.08868 0.00001 -0.00005 0.00020 0.00014 2.08882 A5 2.17820 0.00003 0.00008 -0.00006 0.00003 2.17823 A6 2.01615 -0.00004 -0.00002 -0.00013 -0.00016 2.01599 A7 1.91938 -0.00003 -0.00003 -0.00006 -0.00009 1.91929 A8 1.91933 0.00000 -0.00007 0.00013 0.00006 1.91939 A9 1.94299 0.00006 0.00029 -0.00010 0.00019 1.94318 A10 1.88014 0.00000 -0.00010 0.00002 -0.00008 1.88006 A11 1.90940 0.00000 -0.00002 0.00006 0.00005 1.90944 A12 1.89130 -0.00003 -0.00008 -0.00005 -0.00013 1.89117 A13 1.89094 0.00000 0.00010 -0.00012 -0.00002 1.89092 A14 1.90978 -0.00003 -0.00002 -0.00022 -0.00024 1.90954 A15 1.94382 0.00001 -0.00001 0.00003 0.00001 1.94383 A16 1.87984 0.00001 -0.00001 0.00007 0.00006 1.87991 A17 1.91906 0.00000 -0.00004 0.00016 0.00011 1.91917 A18 1.91906 0.00001 -0.00001 0.00008 0.00007 1.91914 A19 2.01576 0.00000 -0.00002 0.00001 -0.00001 2.01575 A20 2.17850 0.00001 -0.00001 0.00005 0.00005 2.17855 A21 2.08880 -0.00001 0.00002 -0.00007 -0.00004 2.08876 A22 2.12696 0.00000 -0.00002 0.00000 -0.00002 2.12694 A23 2.12620 0.00001 0.00003 0.00001 0.00004 2.12625 A24 2.03002 -0.00001 -0.00001 -0.00002 -0.00003 2.02999 D1 3.14116 0.00001 -0.00005 0.00049 0.00044 -3.14159 D2 -0.02016 0.00003 0.00049 0.00076 0.00125 -0.01891 D3 0.00310 0.00001 -0.00008 0.00001 -0.00007 0.00303 D4 3.12496 0.00002 0.00045 0.00029 0.00074 3.12570 D5 0.11962 0.00000 -0.00082 -0.00040 -0.00122 0.11839 D6 2.18731 -0.00001 -0.00101 -0.00034 -0.00134 2.18597 D7 -1.99953 -0.00002 -0.00097 -0.00037 -0.00135 -2.00087 D8 -3.04097 0.00002 -0.00031 -0.00013 -0.00044 -3.04141 D9 -0.97328 0.00000 -0.00049 -0.00007 -0.00056 -0.97384 D10 1.12307 0.00000 -0.00046 -0.00010 -0.00056 1.12251 D11 1.02937 -0.00001 -0.00012 -0.00009 -0.00021 1.02916 D12 -1.01567 0.00000 -0.00016 0.00002 -0.00014 -1.01582 D13 -3.14104 0.00000 -0.00012 0.00004 -0.00007 -3.14111 D14 -1.09558 -0.00001 -0.00026 0.00001 -0.00025 -1.09583 D15 -3.14063 0.00000 -0.00030 0.00011 -0.00018 -3.14081 D16 1.01720 -0.00001 -0.00026 0.00014 -0.00012 1.01708 D17 -3.14097 0.00001 -0.00008 -0.00002 -0.00011 -3.14108 D18 1.09717 0.00002 -0.00012 0.00008 -0.00004 1.09713 D19 -1.02820 0.00001 -0.00008 0.00011 0.00003 -1.02817 D20 -1.10732 -0.00004 0.00016 -0.00098 -0.00082 -1.10815 D21 2.01762 -0.00004 0.00015 -0.00128 -0.00113 2.01648 D22 0.98893 -0.00003 0.00025 -0.00102 -0.00077 0.98817 D23 -2.16931 -0.00004 0.00024 -0.00132 -0.00108 -2.17039 D24 3.05589 -0.00002 0.00021 -0.00078 -0.00058 3.05532 D25 -0.10235 -0.00003 0.00020 -0.00109 -0.00089 -0.10324 D26 -3.12757 0.00001 0.00003 0.00030 0.00033 -3.12724 D27 0.01712 0.00001 0.00007 0.00036 0.00043 0.01755 D28 -0.00328 0.00000 0.00002 -0.00001 0.00001 -0.00327 D29 3.14141 0.00000 0.00005 0.00005 0.00010 3.14152 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-1.894405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060522 2.784837 -0.296314 2 1 0 -5.770280 1.860256 -0.760861 3 1 0 -7.109052 2.912913 -0.105785 4 6 0 -5.178976 3.710118 0.018374 5 1 0 -5.508101 4.624176 0.483047 6 6 0 -3.690823 3.591935 -0.200997 7 1 0 -3.469482 2.689875 -0.761344 8 1 0 -3.333204 4.437143 -0.780771 9 6 0 -2.921472 3.563371 1.147510 10 1 0 -3.278907 2.717750 1.726898 11 1 0 -3.143369 4.465028 1.708285 12 6 0 -1.433104 3.445870 0.929093 13 1 0 -1.104883 2.537920 0.451900 14 6 0 -0.550166 4.364257 1.259657 15 1 0 0.498580 4.236271 1.070207 16 1 0 -0.839371 5.282652 1.736904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074660 0.000000 3 H 1.073369 1.824698 0.000000 4 C 1.316167 2.092567 2.091924 0.000000 5 H 2.072617 3.042252 2.416234 1.076916 0.000000 6 C 2.505187 2.763386 3.486320 1.508870 2.199076 7 H 2.634152 2.445800 3.704858 2.138042 3.073434 8 H 3.225380 3.546842 4.127459 2.138708 2.522379 9 C 3.541804 3.828601 4.419239 2.528400 2.873581 10 H 3.440243 3.623697 4.250509 2.741188 3.186053 11 H 3.918066 4.447716 4.628882 2.751251 2.668050 12 C 4.832348 4.917440 5.794083 3.864038 4.265321 13 H 5.017883 4.867848 6.041662 4.261482 4.872552 14 C 5.939667 6.132056 6.854912 4.836793 5.025117 15 H 6.855353 6.949595 7.810909 5.798089 6.047764 16 H 6.134612 6.501191 6.951263 4.925279 4.878810 6 7 8 9 10 6 C 0.000000 7 H 1.084755 0.000000 8 H 1.085545 1.752682 0.000000 9 C 1.552800 2.169570 2.156680 0.000000 10 H 2.156537 2.495685 3.040997 1.085599 0.000000 11 H 2.169644 3.058853 2.496440 1.084755 1.752626 12 C 2.528979 2.752443 2.741648 1.508891 2.138607 13 H 2.867806 2.662026 3.176781 2.198959 2.526726 14 C 3.548763 3.925609 3.451660 2.505412 3.221076 15 H 4.425181 4.635886 4.260168 3.486478 4.123901 16 H 3.839891 4.458836 3.643181 2.763776 3.539796 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 H 3.073708 1.076948 0.000000 14 C 2.633652 1.316164 2.072605 0.000000 15 H 3.704493 2.091901 2.416153 1.073378 0.000000 16 H 2.444940 2.092568 3.042250 1.074641 1.824695 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 2.956705 -0.216248 -0.153078 2 1 0 2.975572 -1.290509 -0.175467 3 1 0 3.872585 0.281102 -0.409842 4 6 0 1.871197 0.452128 0.174403 5 1 0 1.890936 1.528805 0.185550 6 6 0 0.545937 -0.177145 0.527095 7 1 0 0.652011 -1.255023 0.587254 8 1 0 0.214080 0.176897 1.498142 9 6 0 -0.544013 0.176247 -0.520908 10 1 0 -0.212152 -0.178369 -1.491804 11 1 0 -0.649606 1.254137 -0.581716 12 6 0 -1.869860 -0.452084 -0.168655 13 1 0 -1.886426 -1.528902 -0.166208 14 6 0 -2.959775 0.217119 0.142051 15 1 0 -3.876170 -0.279736 0.397972 16 1 0 -2.981975 1.291496 0.150673 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9480629 1.3627141 1.3452616 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 213.0741844437 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000004 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692533910 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.000016882 0.000007043 0.000033136 2 1 -0.000003627 0.000010626 -0.000010887 3 1 -0.000005932 0.000003877 -0.000005873 4 6 -0.000026979 -0.000040294 -0.000032376 5 1 -0.000004081 0.000011137 -0.000002055 6 6 -0.000003739 0.000020259 0.000029352 7 1 0.000001389 -0.000002892 -0.000006939 8 1 0.000008487 0.000013604 -0.000009006 9 6 0.000035965 0.000012187 -0.000003075 10 1 -0.000008967 -0.000017243 -0.000024352 11 1 -0.000006671 -0.000011254 0.000028749 12 6 0.000005220 0.000014452 0.000014224 13 1 0.000013649 -0.000021705 0.000041926 14 6 -0.000020466 -0.000001369 -0.000055088 15 1 -0.000001379 0.000000037 -0.000000814 16 1 0.000000249 0.000001537 0.000003079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055088 RMS 0.000018671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034305 RMS 0.000012990 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= -2.70D-07 DEPred=-1.89D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.73D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00250 0.00959 0.02147 0.02685 Eigenvalues --- 0.02763 0.03210 0.03716 0.04137 0.04802 Eigenvalues --- 0.05138 0.05369 0.06005 0.09453 0.10550 Eigenvalues --- 0.13046 0.13274 0.15775 0.15942 0.15998 Eigenvalues --- 0.16013 0.16270 0.16799 0.20677 0.21215 Eigenvalues --- 0.21629 0.22642 0.26277 0.30783 0.36725 Eigenvalues --- 0.37186 0.37214 0.37227 0.37230 0.37231 Eigenvalues --- 0.37236 0.37273 0.37421 0.37776 0.44769 Eigenvalues --- 0.54120 0.55592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.84993137D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.04865 -0.97712 -0.05382 -0.01659 -0.00111 Iteration 1 RMS(Cart)= 0.00217813 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00004 -0.00001 0.00003 2.03084 R2 2.02837 0.00001 -0.00001 0.00001 0.00000 2.02837 R3 2.48720 -0.00002 0.00005 -0.00011 -0.00006 2.48713 R4 2.03508 0.00001 0.00003 0.00002 0.00006 2.03513 R5 2.85135 0.00002 0.00014 0.00007 0.00021 2.85156 R6 2.04989 0.00001 -0.00006 0.00001 -0.00005 2.04984 R7 2.05138 0.00002 0.00000 0.00003 0.00003 2.05141 R8 2.93437 0.00001 0.00023 0.00002 0.00025 2.93462 R9 2.05148 0.00000 0.00001 0.00000 0.00001 2.05150 R10 2.04989 0.00001 -0.00001 0.00003 0.00002 2.04991 R11 2.85139 0.00000 -0.00020 -0.00016 -0.00037 2.85103 R12 2.03514 0.00000 0.00003 0.00002 0.00005 2.03519 R13 2.48719 -0.00003 0.00007 -0.00008 -0.00001 2.48718 R14 2.02839 0.00000 -0.00003 -0.00001 -0.00004 2.02835 R15 2.03078 0.00000 0.00004 0.00002 0.00006 2.03083 A1 2.02998 0.00000 -0.00004 -0.00002 -0.00005 2.02993 A2 2.12621 0.00000 0.00002 -0.00002 0.00000 2.12621 A3 2.12699 0.00000 0.00002 0.00003 0.00006 2.12705 A4 2.08882 -0.00001 0.00018 0.00000 0.00017 2.08900 A5 2.17823 0.00002 0.00000 0.00014 0.00014 2.17837 A6 2.01599 -0.00001 -0.00016 -0.00015 -0.00031 2.01568 A7 1.91929 -0.00001 -0.00009 -0.00004 -0.00013 1.91916 A8 1.91939 -0.00001 0.00008 -0.00003 0.00005 1.91944 A9 1.94318 0.00003 0.00010 0.00019 0.00028 1.94347 A10 1.88006 0.00000 -0.00005 -0.00005 -0.00010 1.87996 A11 1.90944 -0.00001 0.00006 0.00004 0.00010 1.90955 A12 1.89117 -0.00001 -0.00010 -0.00011 -0.00021 1.89095 A13 1.89092 0.00000 -0.00005 -0.00005 -0.00010 1.89083 A14 1.90954 0.00000 -0.00025 -0.00016 -0.00041 1.90913 A15 1.94383 -0.00001 0.00001 -0.00007 -0.00006 1.94377 A16 1.87991 0.00000 0.00008 0.00002 0.00010 1.88001 A17 1.91917 0.00000 0.00014 0.00013 0.00027 1.91944 A18 1.91914 0.00001 0.00007 0.00013 0.00020 1.91933 A19 2.01575 0.00001 -0.00001 0.00010 0.00010 2.01585 A20 2.17855 0.00000 0.00005 0.00000 0.00005 2.17860 A21 2.08876 -0.00001 -0.00005 -0.00010 -0.00015 2.08861 A22 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A23 2.12625 0.00000 0.00003 0.00001 0.00004 2.12629 A24 2.02999 0.00000 -0.00003 -0.00001 -0.00004 2.02995 D1 -3.14159 -0.00001 0.00054 -0.00051 0.00003 -3.14156 D2 -0.01891 -0.00001 0.00117 -0.00082 0.00035 -0.01856 D3 0.00303 0.00001 -0.00008 0.00019 0.00012 0.00314 D4 3.12570 0.00001 0.00056 -0.00012 0.00044 3.12614 D5 0.11839 0.00000 -0.00138 -0.00001 -0.00140 0.11700 D6 2.18597 0.00000 -0.00146 -0.00012 -0.00158 2.18439 D7 -2.00087 0.00000 -0.00147 -0.00016 -0.00163 -2.00250 D8 -3.04141 0.00001 -0.00077 -0.00031 -0.00108 -3.04249 D9 -0.97384 0.00000 -0.00084 -0.00042 -0.00126 -0.97510 D10 1.12251 0.00000 -0.00085 -0.00046 -0.00131 1.12120 D11 1.02916 0.00000 -0.00029 0.00007 -0.00022 1.02894 D12 -1.01582 0.00000 -0.00022 0.00016 -0.00006 -1.01588 D13 -3.14111 0.00000 -0.00014 0.00015 0.00001 -3.14110 D14 -1.09583 0.00000 -0.00028 -0.00004 -0.00032 -1.09615 D15 -3.14081 0.00000 -0.00021 0.00006 -0.00016 -3.14097 D16 1.01708 0.00000 -0.00014 0.00005 -0.00009 1.01699 D17 -3.14108 0.00000 -0.00020 0.00007 -0.00013 -3.14121 D18 1.09713 0.00000 -0.00013 0.00016 0.00003 1.09716 D19 -1.02817 0.00000 -0.00005 0.00016 0.00010 -1.02806 D20 -1.10815 -0.00003 -0.00093 -0.00223 -0.00317 -1.11132 D21 2.01648 -0.00003 -0.00127 -0.00253 -0.00380 2.01268 D22 0.98817 -0.00003 -0.00090 -0.00225 -0.00315 0.98502 D23 -2.17039 -0.00003 -0.00123 -0.00255 -0.00378 -2.17417 D24 3.05532 -0.00003 -0.00067 -0.00207 -0.00274 3.05258 D25 -0.10324 -0.00003 -0.00101 -0.00237 -0.00337 -0.10661 D26 -3.12724 0.00000 0.00032 0.00020 0.00052 -3.12672 D27 0.01755 0.00000 0.00041 0.00029 0.00070 0.01825 D28 -0.00327 0.00000 -0.00002 -0.00010 -0.00013 -0.00340 D29 3.14152 0.00000 0.00006 -0.00002 0.00005 3.14156 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008080 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-3.266398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060660 2.785520 -0.297812 2 1 0 -5.770511 1.861660 -0.763882 3 1 0 -7.109277 2.913680 -0.107823 4 6 0 -5.178940 3.709814 0.019146 5 1 0 -5.507799 4.623233 0.485332 6 6 0 -3.690602 3.591747 -0.199803 7 1 0 -3.469225 2.690074 -0.760709 8 1 0 -3.332740 4.437263 -0.779008 9 6 0 -2.921250 3.562502 1.148843 10 1 0 -3.278936 2.716688 1.727808 11 1 0 -3.143399 4.464050 1.709711 12 6 0 -1.433074 3.445149 0.930373 13 1 0 -1.104441 2.536119 0.455457 14 6 0 -0.550511 4.365056 1.257673 15 1 0 0.498168 4.237210 1.067866 16 1 0 -0.839935 5.284605 1.732628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074675 0.000000 3 H 1.073367 1.824679 0.000000 4 C 1.316135 2.092549 2.091925 0.000000 5 H 2.072717 3.042341 2.416430 1.076946 0.000000 6 C 2.505350 2.763586 3.486484 1.508982 2.198995 7 H 2.634182 2.445853 3.704893 2.138029 3.073354 8 H 3.225112 3.546362 4.127229 2.138851 2.522701 9 C 3.542938 3.830100 4.420379 2.528850 2.873262 10 H 3.441782 3.625953 4.252042 2.741503 3.185356 11 H 3.918931 4.448912 4.629823 2.751419 2.667364 12 C 4.833022 4.918465 5.794790 3.864181 4.264896 13 H 5.019335 4.869691 6.043003 4.262566 4.873038 14 C 5.939378 6.132053 6.854814 4.835871 5.023731 15 H 6.854977 6.949452 7.810710 5.797199 6.046487 16 H 6.133847 6.500746 6.950769 4.923713 4.876691 6 7 8 9 10 6 C 0.000000 7 H 1.084729 0.000000 8 H 1.085560 1.752607 0.000000 9 C 1.552934 2.169746 2.156650 0.000000 10 H 2.156590 2.495924 3.040954 1.085606 0.000000 11 H 2.169467 3.058779 2.496055 1.084764 1.752705 12 C 2.528878 2.752419 2.741352 1.508698 2.138636 13 H 2.869137 2.663638 3.178611 2.198872 2.525848 14 C 3.547170 3.924070 3.448780 2.505263 3.222181 15 H 4.423732 4.634385 4.257561 3.486288 4.124806 16 H 3.837494 4.456623 3.638734 2.763750 3.541602 11 12 13 14 15 11 H 0.000000 12 C 2.137929 0.000000 13 H 3.073665 1.076977 0.000000 14 C 2.633858 1.316158 2.072534 0.000000 15 H 3.704650 2.091880 2.416011 1.073359 0.000000 16 H 2.445359 2.092612 3.042253 1.074672 1.824682 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 2.957138 -0.216630 -0.150987 2 1 0 2.976341 -1.290963 -0.170090 3 1 0 3.873253 0.280150 -0.408010 4 6 0 1.871045 0.452404 0.173059 5 1 0 1.890273 1.529149 0.180994 6 6 0 0.545448 -0.176049 0.526425 7 1 0 0.651532 -1.253769 0.588906 8 1 0 0.213155 0.179930 1.496632 9 6 0 -0.544396 0.175266 -0.522585 10 1 0 -0.212150 -0.181124 -1.492709 11 1 0 -0.649717 1.253087 -0.585213 12 6 0 -1.870099 -0.452323 -0.169297 13 1 0 -1.887520 -1.529158 -0.167626 14 6 0 -2.959021 0.217341 0.143864 15 1 0 -3.875301 -0.279110 0.400897 16 1 0 -2.980558 1.291755 0.153344 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9430595 1.3627670 1.3453532 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 213.0736181024 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000761 0.000006 0.000011 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534407 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000006454 -0.000033020 0.000015569 2 1 -0.000003670 0.000020839 -0.000007943 3 1 -0.000004131 0.000007323 0.000005132 4 6 0.000087503 0.000050011 0.000003467 5 1 -0.000029910 -0.000013783 -0.000013523 6 6 -0.000009289 -0.000009140 0.000024759 7 1 0.000019071 -0.000023552 -0.000008466 8 1 -0.000015614 0.000013898 -0.000004244 9 6 -0.000154406 0.000025487 -0.000026176 10 1 0.000010410 -0.000002001 -0.000014788 11 1 0.000017172 -0.000022203 0.000048770 12 6 0.000096954 -0.000011370 -0.000047858 13 1 -0.000003702 -0.000007328 0.000049597 14 6 -0.000028294 0.000022946 -0.000009756 15 1 0.000011944 -0.000003435 -0.000002920 16 1 -0.000000490 -0.000014671 -0.000011620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154406 RMS 0.000035533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079716 RMS 0.000019265 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= -4.97D-07 DEPred=-3.27D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.02D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00248 0.00347 0.02068 0.02687 Eigenvalues --- 0.02741 0.03242 0.03654 0.04138 0.04899 Eigenvalues --- 0.05191 0.05353 0.06008 0.09495 0.10872 Eigenvalues --- 0.13103 0.13623 0.15862 0.15962 0.15998 Eigenvalues --- 0.16020 0.16303 0.17904 0.21245 0.21404 Eigenvalues --- 0.21934 0.22709 0.26197 0.32244 0.36937 Eigenvalues --- 0.37197 0.37215 0.37230 0.37230 0.37231 Eigenvalues --- 0.37241 0.37308 0.37460 0.38381 0.52291 Eigenvalues --- 0.54001 0.55485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.63900440D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.02266 -1.04512 0.16485 -0.09456 -0.04782 Iteration 1 RMS(Cart)= 0.00303162 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 -0.00002 0.00004 -0.00003 0.00001 2.03085 R2 2.02837 0.00001 -0.00002 0.00002 0.00000 2.02837 R3 2.48713 0.00000 -0.00006 0.00007 0.00001 2.48714 R4 2.03513 -0.00001 0.00001 0.00001 0.00002 2.03515 R5 2.85156 -0.00005 0.00008 -0.00017 -0.00009 2.85147 R6 2.04984 0.00003 -0.00006 0.00006 0.00000 2.04984 R7 2.05141 0.00001 -0.00004 0.00004 0.00000 2.05141 R8 2.93462 -0.00004 0.00011 0.00006 0.00017 2.93479 R9 2.05150 -0.00001 0.00000 -0.00001 -0.00001 2.05149 R10 2.04991 0.00000 0.00001 0.00001 0.00002 2.04993 R11 2.85103 0.00008 -0.00049 0.00007 -0.00043 2.85060 R12 2.03519 -0.00002 0.00005 -0.00002 0.00002 2.03521 R13 2.48718 -0.00001 0.00000 0.00003 0.00003 2.48721 R14 2.02835 0.00001 -0.00003 0.00002 0.00000 2.02835 R15 2.03083 -0.00002 0.00005 -0.00003 0.00002 2.03086 A1 2.02993 0.00001 -0.00006 0.00002 -0.00004 2.02989 A2 2.12621 0.00000 -0.00003 0.00004 0.00001 2.12621 A3 2.12705 -0.00001 0.00009 -0.00006 0.00003 2.12708 A4 2.08900 -0.00003 0.00022 -0.00013 0.00009 2.08909 A5 2.17837 -0.00001 0.00006 -0.00001 0.00005 2.17842 A6 2.01568 0.00004 -0.00028 0.00014 -0.00014 2.01554 A7 1.91916 0.00002 -0.00010 0.00013 0.00003 1.91919 A8 1.91944 -0.00001 0.00007 -0.00003 0.00004 1.91948 A9 1.94347 -0.00002 0.00005 -0.00015 -0.00010 1.94336 A10 1.87996 0.00000 -0.00003 0.00005 0.00002 1.87998 A11 1.90955 -0.00001 0.00014 -0.00006 0.00008 1.90963 A12 1.89095 0.00002 -0.00014 0.00007 -0.00007 1.89089 A13 1.89083 0.00002 -0.00015 0.00005 -0.00010 1.89073 A14 1.90913 0.00003 -0.00040 0.00023 -0.00017 1.90896 A15 1.94377 -0.00003 -0.00007 -0.00016 -0.00024 1.94354 A16 1.88001 -0.00001 0.00014 -0.00009 0.00005 1.88005 A17 1.91944 0.00000 0.00030 -0.00002 0.00027 1.91971 A18 1.91933 0.00000 0.00019 0.00000 0.00019 1.91952 A19 2.01585 0.00000 0.00011 0.00002 0.00013 2.01598 A20 2.17860 -0.00001 0.00004 -0.00004 0.00000 2.17860 A21 2.08861 0.00001 -0.00016 0.00001 -0.00015 2.08846 A22 2.12694 0.00000 0.00003 0.00000 0.00003 2.12697 A23 2.12629 -0.00001 0.00000 -0.00001 0.00000 2.12628 A24 2.02995 0.00000 -0.00003 0.00001 -0.00003 2.02992 D1 -3.14156 -0.00001 0.00005 0.00023 0.00027 -3.14129 D2 -0.01856 -0.00001 0.00002 0.00043 0.00046 -0.01811 D3 0.00314 0.00000 0.00023 -0.00039 -0.00016 0.00298 D4 3.12614 0.00000 0.00021 -0.00018 0.00002 3.12616 D5 0.11700 0.00000 -0.00175 0.00164 -0.00012 0.11688 D6 2.18439 0.00000 -0.00180 0.00175 -0.00005 2.18434 D7 -2.00250 0.00001 -0.00189 0.00172 -0.00017 -2.00267 D8 -3.04249 0.00000 -0.00177 0.00183 0.00006 -3.04243 D9 -0.97510 0.00000 -0.00182 0.00195 0.00013 -0.97497 D10 1.12120 0.00001 -0.00191 0.00192 0.00001 1.12120 D11 1.02894 0.00001 -0.00044 -0.00002 -0.00045 1.02848 D12 -1.01588 0.00000 -0.00030 -0.00007 -0.00036 -1.01624 D13 -3.14110 0.00000 -0.00021 -0.00012 -0.00033 -3.14143 D14 -1.09615 0.00001 -0.00044 -0.00004 -0.00048 -1.09663 D15 -3.14097 0.00000 -0.00030 -0.00009 -0.00038 -3.14135 D16 1.01699 0.00000 -0.00021 -0.00014 -0.00035 1.01664 D17 -3.14121 0.00000 -0.00041 -0.00010 -0.00051 3.14147 D18 1.09716 -0.00001 -0.00026 -0.00015 -0.00042 1.09675 D19 -1.02806 -0.00001 -0.00018 -0.00020 -0.00038 -1.02844 D20 -1.11132 -0.00002 -0.00336 -0.00237 -0.00573 -1.11705 D21 2.01268 -0.00001 -0.00402 -0.00236 -0.00638 2.00631 D22 0.98502 -0.00002 -0.00340 -0.00243 -0.00583 0.97919 D23 -2.17417 -0.00001 -0.00405 -0.00242 -0.00647 -2.18064 D24 3.05258 -0.00004 -0.00294 -0.00255 -0.00549 3.04709 D25 -0.10661 -0.00003 -0.00359 -0.00254 -0.00613 -0.11274 D26 -3.12672 0.00000 0.00052 0.00015 0.00067 -3.12605 D27 0.01825 -0.00001 0.00066 0.00008 0.00073 0.01898 D28 -0.00340 0.00000 -0.00015 0.00016 0.00000 -0.00339 D29 3.14156 0.00000 -0.00002 0.00009 0.00007 -3.14156 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012658 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-3.964444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060094 2.786252 -0.299126 2 1 0 -5.769717 1.862999 -0.766269 3 1 0 -7.108798 2.914082 -0.109397 4 6 0 -5.178492 3.709997 0.019776 5 1 0 -5.507464 4.622742 0.487227 6 6 0 -3.690102 3.592356 -0.198706 7 1 0 -3.468405 2.691593 -0.760946 8 1 0 -3.331976 4.438827 -0.776349 9 6 0 -2.921425 3.561094 1.150383 10 1 0 -3.279763 2.714626 1.727975 11 1 0 -3.143758 4.462010 1.712218 12 6 0 -1.433434 3.443722 0.932221 13 1 0 -1.104185 2.532907 0.461143 14 6 0 -0.551430 4.365845 1.254826 15 1 0 0.497234 4.238081 1.064896 16 1 0 -0.841325 5.287238 1.725930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074681 0.000000 3 H 1.073367 1.824662 0.000000 4 C 1.316140 2.092562 2.091948 0.000000 5 H 2.072786 3.042402 2.416557 1.076957 0.000000 6 C 2.505344 2.763622 3.486476 1.508933 2.198865 7 H 2.634215 2.445943 3.704926 2.138006 3.073277 8 H 3.225116 3.546488 4.127233 2.138838 2.522538 9 C 3.542979 3.830124 4.420380 2.528793 2.873060 10 H 3.441585 3.625795 4.251732 2.741145 3.184810 11 H 3.919016 4.448980 4.629893 2.751368 2.667123 12 C 4.832646 4.918019 5.794415 3.863796 4.264485 13 H 5.020281 4.870575 6.043689 4.263838 4.874111 14 C 5.937613 6.130219 6.853305 4.833755 5.021701 15 H 6.853241 6.947580 7.809204 5.795258 6.044673 16 H 6.131177 6.498117 6.948490 4.920332 4.873274 6 7 8 9 10 6 C 0.000000 7 H 1.084729 0.000000 8 H 1.085559 1.752619 0.000000 9 C 1.553024 2.169884 2.156678 0.000000 10 H 2.156592 2.496166 3.040926 1.085600 0.000000 11 H 2.169429 3.058809 2.495782 1.084777 1.752740 12 C 2.528565 2.752021 2.741151 1.508472 2.138630 13 H 2.871375 2.666124 3.182289 2.198768 2.524089 14 C 3.544333 3.921122 3.444188 2.505076 3.224003 15 H 4.421248 4.631589 4.253626 3.486094 4.126294 16 H 3.833064 4.452356 3.631053 2.763629 3.544619 11 12 13 14 15 11 H 0.000000 12 C 2.137876 0.000000 13 H 3.073513 1.076988 0.000000 14 C 2.634125 1.316174 2.072470 0.000000 15 H 3.704860 2.091910 2.415923 1.073357 0.000000 16 H 2.445892 2.092634 3.042223 1.074683 1.824674 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 2.956830 -0.217765 -0.148295 2 1 0 2.975871 -1.292196 -0.161449 3 1 0 3.873223 0.277405 -0.407425 4 6 0 1.870493 0.453236 0.170851 5 1 0 1.889736 1.530019 0.172645 6 6 0 0.544560 -0.172952 0.526755 7 1 0 0.650408 -1.250308 0.595589 8 1 0 0.211445 0.188727 1.494567 9 6 0 -0.544342 0.172583 -0.525281 10 1 0 -0.211013 -0.189056 -1.493081 11 1 0 -0.649507 1.250074 -0.593789 12 6 0 -1.870034 -0.453121 -0.169579 13 1 0 -1.888895 -1.529941 -0.167273 14 6 0 -2.957469 0.218016 0.145658 15 1 0 -3.873782 -0.277175 0.404987 16 1 0 -2.977712 1.292472 0.154577 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9243144 1.3633841 1.3460782 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 213.0882377687 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002175 0.000027 0.000036 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534926 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.000012846 -0.000047456 0.000053272 2 1 -0.000003009 0.000033695 -0.000023657 3 1 -0.000004074 0.000013537 0.000002175 4 6 0.000063352 0.000075129 -0.000021228 5 1 -0.000046443 -0.000025023 -0.000017594 6 6 -0.000000331 -0.000033471 0.000042335 7 1 0.000027183 -0.000022066 -0.000002784 8 1 -0.000014020 0.000008341 -0.000000929 9 6 -0.000278986 0.000035753 -0.000037005 10 1 0.000025873 0.000010224 -0.000005290 11 1 0.000026582 -0.000026251 0.000042140 12 6 0.000240354 -0.000018381 -0.000069604 13 1 -0.000019021 0.000003546 0.000040510 14 6 -0.000040342 0.000018081 0.000013684 15 1 0.000011880 -0.000006573 -0.000003208 16 1 -0.000001845 -0.000019085 -0.000012818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278986 RMS 0.000060737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194723 RMS 0.000030022 Search for a local minimum. Step number 13 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 13 DE= -5.19D-07 DEPred=-3.96D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.48D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00234 0.00258 0.02045 0.02686 Eigenvalues --- 0.02750 0.03245 0.03645 0.04139 0.04932 Eigenvalues --- 0.05232 0.05364 0.06010 0.09524 0.11028 Eigenvalues --- 0.13096 0.13576 0.15838 0.15983 0.16000 Eigenvalues --- 0.16030 0.16270 0.17932 0.21235 0.21628 Eigenvalues --- 0.22253 0.22793 0.26252 0.32650 0.36991 Eigenvalues --- 0.37197 0.37217 0.37230 0.37231 0.37231 Eigenvalues --- 0.37247 0.37321 0.37452 0.38207 0.53974 Eigenvalues --- 0.55264 0.63245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.32940580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57949 -0.46734 -0.96278 0.76356 0.08707 Iteration 1 RMS(Cart)= 0.00178800 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 -0.00002 -0.00002 0.00001 -0.00002 2.03083 R2 2.02837 0.00001 0.00001 0.00000 0.00001 2.02838 R3 2.48714 -0.00001 -0.00003 0.00004 0.00001 2.48715 R4 2.03515 -0.00001 -0.00001 0.00000 -0.00002 2.03514 R5 2.85147 -0.00002 -0.00009 0.00007 -0.00001 2.85146 R6 2.04984 0.00003 0.00004 -0.00001 0.00003 2.04987 R7 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R8 2.93479 -0.00004 -0.00005 -0.00004 -0.00009 2.93470 R9 2.05149 -0.00002 -0.00002 -0.00003 -0.00005 2.05144 R10 2.04993 -0.00001 0.00002 -0.00003 -0.00001 2.04992 R11 2.85060 0.00019 -0.00015 0.00033 0.00018 2.85078 R12 2.03521 -0.00003 -0.00001 -0.00003 -0.00004 2.03517 R13 2.48721 -0.00003 -0.00004 0.00003 -0.00001 2.48720 R14 2.02835 0.00001 0.00002 0.00000 0.00002 2.02837 R15 2.03086 -0.00002 -0.00002 0.00000 -0.00002 2.03084 A1 2.02989 0.00001 0.00001 0.00002 0.00003 2.02992 A2 2.12621 0.00000 -0.00002 0.00002 0.00000 2.12622 A3 2.12708 -0.00001 0.00001 -0.00004 -0.00003 2.12705 A4 2.08909 -0.00005 -0.00010 -0.00008 -0.00017 2.08892 A5 2.17842 -0.00002 0.00004 -0.00003 0.00001 2.17842 A6 2.01554 0.00006 0.00005 0.00011 0.00016 2.01570 A7 1.91919 0.00002 0.00013 0.00000 0.00013 1.91932 A8 1.91948 -0.00002 -0.00001 0.00004 0.00003 1.91952 A9 1.94336 0.00000 -0.00015 0.00015 -0.00001 1.94336 A10 1.87998 0.00000 0.00005 -0.00006 -0.00001 1.87997 A11 1.90963 -0.00002 -0.00002 -0.00009 -0.00011 1.90952 A12 1.89089 0.00001 0.00001 -0.00005 -0.00004 1.89084 A13 1.89073 0.00002 -0.00004 0.00006 0.00002 1.89075 A14 1.90896 0.00004 0.00007 0.00012 0.00019 1.90915 A15 1.94354 -0.00001 -0.00013 0.00003 -0.00010 1.94343 A16 1.88005 -0.00001 -0.00002 -0.00001 -0.00004 1.88002 A17 1.91971 -0.00001 0.00006 -0.00010 -0.00004 1.91967 A18 1.91952 -0.00002 0.00008 -0.00010 -0.00003 1.91949 A19 2.01598 0.00000 0.00009 -0.00008 0.00001 2.01599 A20 2.17860 -0.00002 -0.00003 -0.00006 -0.00009 2.17851 A21 2.08846 0.00003 -0.00007 0.00015 0.00008 2.08854 A22 2.12697 0.00000 0.00002 -0.00001 0.00001 2.12698 A23 2.12628 -0.00001 -0.00003 0.00000 -0.00002 2.12626 A24 2.02992 0.00001 0.00001 0.00000 0.00001 2.02993 D1 -3.14129 -0.00003 -0.00047 0.00012 -0.00035 3.14155 D2 -0.01811 -0.00003 -0.00068 -0.00002 -0.00070 -0.01881 D3 0.00298 0.00001 0.00009 0.00004 0.00013 0.00311 D4 3.12616 0.00000 -0.00012 -0.00010 -0.00022 3.12594 D5 0.11688 0.00000 0.00108 -0.00035 0.00073 0.11761 D6 2.18434 0.00001 0.00122 -0.00039 0.00082 2.18517 D7 -2.00267 0.00001 0.00112 -0.00033 0.00079 -2.00188 D8 -3.04243 -0.00001 0.00088 -0.00049 0.00039 -3.04204 D9 -0.97497 0.00000 0.00101 -0.00053 0.00048 -0.97449 D10 1.12120 0.00000 0.00092 -0.00047 0.00045 1.12165 D11 1.02848 0.00002 -0.00011 0.00018 0.00007 1.02855 D12 -1.01624 0.00000 -0.00009 0.00009 0.00000 -1.01624 D13 -3.14143 0.00000 -0.00015 0.00012 -0.00003 -3.14146 D14 -1.09663 0.00000 -0.00016 0.00015 -0.00001 -1.09664 D15 -3.14135 -0.00001 -0.00014 0.00006 -0.00009 -3.14144 D16 1.01664 -0.00001 -0.00020 0.00008 -0.00011 1.01653 D17 3.14147 0.00001 -0.00021 0.00029 0.00008 3.14154 D18 1.09675 -0.00001 -0.00020 0.00020 0.00001 1.09675 D19 -1.02844 -0.00001 -0.00025 0.00023 -0.00002 -1.02847 D20 -1.11705 -0.00001 -0.00289 -0.00086 -0.00375 -1.12080 D21 2.00631 0.00000 -0.00307 -0.00079 -0.00386 2.00245 D22 0.97919 0.00000 -0.00299 -0.00082 -0.00382 0.97538 D23 -2.18064 0.00001 -0.00317 -0.00075 -0.00392 -2.18456 D24 3.04709 -0.00004 -0.00294 -0.00096 -0.00390 3.04319 D25 -0.11274 -0.00003 -0.00312 -0.00089 -0.00401 -0.11675 D26 -3.12605 -0.00001 0.00027 -0.00003 0.00024 -3.12581 D27 0.01898 -0.00001 0.00024 0.00003 0.00028 0.01926 D28 -0.00339 0.00000 0.00009 0.00004 0.00013 -0.00326 D29 -3.14156 0.00000 0.00007 0.00010 0.00017 -3.14139 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007498 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-1.421633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.059731 2.786632 -0.299492 2 1 0 -5.769261 1.863770 -0.767328 3 1 0 -7.108471 2.914326 -0.109845 4 6 0 -5.178256 3.710343 0.019873 5 1 0 -5.507535 4.622764 0.487719 6 6 0 -3.689804 3.592816 -0.198196 7 1 0 -3.467826 2.692590 -0.761212 8 1 0 -3.331375 4.439840 -0.774828 9 6 0 -2.921642 3.560150 1.151102 10 1 0 -3.280178 2.713113 1.727691 11 1 0 -3.143990 4.460453 1.713903 12 6 0 -1.433510 3.442840 0.933199 13 1 0 -1.103869 2.530922 0.464586 14 6 0 -0.552008 4.366337 1.253218 15 1 0 0.496712 4.238710 1.063450 16 1 0 -0.842391 5.288767 1.721962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074671 0.000000 3 H 1.073372 1.824674 0.000000 4 C 1.316144 2.092559 2.091937 0.000000 5 H 2.072680 3.042317 2.416369 1.076948 0.000000 6 C 2.505344 2.763631 3.486465 1.508926 2.198959 7 H 2.634389 2.446137 3.705097 2.138103 3.073404 8 H 3.225363 3.546757 4.127450 2.138851 2.522530 9 C 3.542620 3.829754 4.420024 2.528743 2.873338 10 H 3.441046 3.625195 4.251218 2.741133 3.185188 11 H 3.918799 4.448744 4.629651 2.751480 2.667624 12 C 4.832397 4.917723 5.794174 3.863786 4.264781 13 H 5.020934 4.871200 6.044188 4.264907 4.875307 14 C 5.936446 6.129044 6.852261 4.832560 5.020856 15 H 6.852233 6.946547 7.808292 5.794263 6.044001 16 H 6.129241 6.496247 6.946743 4.918156 4.871395 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.085553 1.752623 0.000000 9 C 1.552979 2.169774 2.156604 0.000000 10 H 2.156551 2.496051 3.040857 1.085576 0.000000 11 H 2.169523 3.058824 2.495861 1.084772 1.752693 12 C 2.528519 2.751789 2.741032 1.508569 2.138669 13 H 2.872970 2.667772 3.184635 2.198844 2.522885 14 C 3.542696 3.919356 3.441403 2.505101 3.225087 15 H 4.419937 4.630058 4.251349 3.486154 4.127173 16 H 3.830276 4.449629 3.626249 2.763563 3.546383 11 12 13 14 15 11 H 0.000000 12 C 2.137938 0.000000 13 H 3.073431 1.076966 0.000000 14 C 2.634286 1.316170 2.072496 0.000000 15 H 3.704993 2.091920 2.415996 1.073366 0.000000 16 H 2.446125 2.092609 3.042215 1.074672 1.824679 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 2.956509 -0.218505 -0.146919 2 1 0 2.975464 -1.292972 -0.155800 3 1 0 3.873042 0.275585 -0.407627 4 6 0 1.870235 0.453852 0.169595 5 1 0 1.889835 1.530619 0.167365 6 6 0 0.544033 -0.170780 0.527198 7 1 0 0.649614 -1.247882 0.600489 8 1 0 0.210272 0.194889 1.493281 9 6 0 -0.544122 0.170515 -0.526926 10 1 0 -0.210245 -0.195153 -1.492995 11 1 0 -0.649307 1.247695 -0.600052 12 6 0 -1.870105 -0.453767 -0.169407 13 1 0 -1.889928 -1.530546 -0.166217 14 6 0 -2.956544 0.218686 0.146446 15 1 0 -3.873038 -0.275395 0.407287 16 1 0 -2.975751 1.293157 0.154348 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9105187 1.3637554 1.3465199 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 213.0948288344 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001604 0.000019 0.000033 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535203 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000010171 -0.000025060 0.000011650 2 1 -0.000000627 0.000016269 -0.000005435 3 1 -0.000001567 0.000008780 0.000001915 4 6 0.000042835 0.000038364 0.000002371 5 1 -0.000024161 -0.000012807 -0.000010827 6 6 -0.000001003 -0.000019602 0.000014681 7 1 0.000008055 -0.000012124 -0.000003430 8 1 -0.000012793 0.000006756 -0.000003525 9 6 -0.000206449 0.000025056 -0.000005464 10 1 0.000019688 0.000006718 0.000003355 11 1 0.000017006 -0.000013597 0.000021375 12 6 0.000186640 -0.000012990 -0.000049729 13 1 -0.000013357 0.000004180 0.000018368 14 6 -0.000027158 0.000004995 0.000015289 15 1 0.000005440 -0.000004775 -0.000001493 16 1 -0.000002718 -0.000010161 -0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206449 RMS 0.000043392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152141 RMS 0.000021454 Search for a local minimum. Step number 14 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 13 14 DE= -2.77D-07 DEPred=-1.42D-07 R= 1.95D+00 Trust test= 1.95D+00 RLast= 9.68D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00219 0.00262 0.02119 0.02686 Eigenvalues --- 0.02764 0.03202 0.03640 0.04143 0.04927 Eigenvalues --- 0.05150 0.05349 0.06009 0.09525 0.10785 Eigenvalues --- 0.13079 0.13365 0.15793 0.15967 0.15999 Eigenvalues --- 0.16022 0.16250 0.16924 0.21284 0.21557 Eigenvalues --- 0.21744 0.22802 0.26382 0.32217 0.37017 Eigenvalues --- 0.37194 0.37215 0.37229 0.37230 0.37231 Eigenvalues --- 0.37247 0.37317 0.37427 0.37997 0.49124 Eigenvalues --- 0.54038 0.55338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.14575208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90239 -1.03819 -0.30867 0.80991 -0.36544 Iteration 1 RMS(Cart)= 0.00076450 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 -0.00001 -0.00002 -0.00001 -0.00003 2.03080 R2 2.02838 0.00000 0.00001 0.00000 0.00001 2.02839 R3 2.48715 -0.00001 0.00005 -0.00006 -0.00001 2.48714 R4 2.03514 -0.00001 -0.00002 0.00000 -0.00002 2.03511 R5 2.85146 -0.00002 -0.00002 -0.00007 -0.00010 2.85136 R6 2.04987 0.00001 0.00003 0.00000 0.00003 2.04990 R7 2.05140 0.00000 -0.00001 0.00002 0.00001 2.05140 R8 2.93470 -0.00002 -0.00011 0.00001 -0.00010 2.93460 R9 2.05144 -0.00001 -0.00004 0.00001 -0.00003 2.05141 R10 2.04992 0.00000 -0.00002 0.00001 -0.00001 2.04991 R11 2.85078 0.00015 0.00033 0.00016 0.00049 2.85127 R12 2.03517 -0.00002 -0.00005 0.00000 -0.00005 2.03512 R13 2.48720 -0.00002 0.00002 -0.00008 -0.00006 2.48714 R14 2.02837 0.00001 0.00002 -0.00001 0.00002 2.02838 R15 2.03084 -0.00001 -0.00003 0.00000 -0.00003 2.03081 A1 2.02992 0.00001 0.00004 0.00001 0.00005 2.02997 A2 2.12622 0.00000 0.00001 -0.00001 0.00000 2.12622 A3 2.12705 -0.00001 -0.00006 0.00000 -0.00006 2.12699 A4 2.08892 -0.00002 -0.00019 0.00004 -0.00015 2.08877 A5 2.17842 -0.00002 -0.00005 0.00000 -0.00006 2.17837 A6 2.01570 0.00004 0.00024 -0.00004 0.00021 2.01591 A7 1.91932 0.00001 0.00014 -0.00012 0.00002 1.91933 A8 1.91952 -0.00001 0.00003 -0.00008 -0.00005 1.91946 A9 1.94336 0.00000 -0.00005 0.00007 0.00002 1.94337 A10 1.87997 0.00000 0.00001 0.00000 0.00001 1.87998 A11 1.90952 -0.00001 -0.00014 0.00009 -0.00005 1.90946 A12 1.89084 0.00001 0.00002 0.00004 0.00006 1.89091 A13 1.89075 0.00001 0.00007 0.00007 0.00014 1.89089 A14 1.90915 0.00002 0.00029 -0.00001 0.00028 1.90942 A15 1.94343 -0.00001 -0.00003 -0.00004 -0.00007 1.94337 A16 1.88002 -0.00001 -0.00006 0.00002 -0.00004 1.87998 A17 1.91967 -0.00001 -0.00015 -0.00005 -0.00020 1.91947 A18 1.91949 -0.00001 -0.00011 0.00001 -0.00010 1.91939 A19 2.01599 0.00000 -0.00006 0.00004 -0.00002 2.01597 A20 2.17851 -0.00002 -0.00009 -0.00006 -0.00015 2.17836 A21 2.08854 0.00002 0.00014 0.00003 0.00017 2.08872 A22 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A23 2.12626 -0.00001 -0.00002 -0.00001 -0.00004 2.12623 A24 2.02993 0.00001 0.00002 0.00002 0.00004 2.02997 D1 3.14155 -0.00001 -0.00020 0.00001 -0.00019 3.14136 D2 -0.01881 -0.00001 -0.00039 0.00017 -0.00022 -0.01903 D3 0.00311 0.00000 0.00006 -0.00006 0.00001 0.00312 D4 3.12594 0.00000 -0.00013 0.00011 -0.00002 3.12592 D5 0.11761 0.00000 0.00085 -0.00023 0.00062 0.11823 D6 2.18517 0.00000 0.00096 -0.00035 0.00061 2.18578 D7 -2.00188 0.00000 0.00097 -0.00030 0.00067 -2.00122 D8 -3.04204 0.00000 0.00066 -0.00007 0.00059 -3.04145 D9 -0.97449 0.00000 0.00077 -0.00019 0.00059 -0.97390 D10 1.12165 0.00000 0.00078 -0.00014 0.00064 1.12229 D11 1.02855 0.00001 0.00015 -0.00019 -0.00004 1.02851 D12 -1.01624 0.00000 0.00002 -0.00025 -0.00023 -1.01647 D13 -3.14146 0.00000 -0.00001 -0.00023 -0.00024 3.14148 D14 -1.09664 0.00001 0.00010 -0.00014 -0.00004 -1.09668 D15 -3.14144 0.00000 -0.00002 -0.00020 -0.00022 3.14153 D16 1.01653 0.00000 -0.00006 -0.00018 -0.00024 1.01629 D17 3.14154 0.00000 0.00016 -0.00021 -0.00006 3.14149 D18 1.09675 -0.00001 0.00003 -0.00027 -0.00024 1.09651 D19 -1.02847 -0.00001 0.00000 -0.00025 -0.00026 -1.02872 D20 -1.12080 0.00000 -0.00150 -0.00017 -0.00167 -1.12247 D21 2.00245 0.00000 -0.00134 -0.00016 -0.00150 2.00095 D22 0.97538 0.00000 -0.00153 -0.00014 -0.00167 0.97370 D23 -2.18456 0.00001 -0.00137 -0.00013 -0.00150 -2.18606 D24 3.04319 -0.00002 -0.00177 -0.00014 -0.00191 3.04128 D25 -0.11675 -0.00001 -0.00161 -0.00013 -0.00174 -0.11848 D26 -3.12581 0.00000 0.00001 -0.00003 -0.00002 -3.12582 D27 0.01926 -0.00001 0.00000 -0.00010 -0.00011 0.01915 D28 -0.00326 0.00000 0.00018 -0.00002 0.00015 -0.00311 D29 -3.14139 0.00000 0.00016 -0.00009 0.00007 -3.14132 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003189 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-6.143450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.059453 2.786646 -0.299544 2 1 0 -5.768760 1.863889 -0.767412 3 1 0 -7.108238 2.914199 -0.110024 4 6 0 -5.178216 3.710562 0.019854 5 1 0 -5.507894 4.622895 0.487567 6 6 0 -3.689769 3.593238 -0.198006 7 1 0 -3.467618 2.693299 -0.761443 8 1 0 -3.331342 4.440592 -0.774160 9 6 0 -2.921853 3.559875 1.151352 10 1 0 -3.280369 2.712577 1.727538 11 1 0 -3.143980 4.459863 1.714729 12 6 0 -1.433464 3.442403 0.933498 13 1 0 -1.103796 2.529959 0.465989 14 6 0 -0.552173 4.366378 1.252587 15 1 0 0.496588 4.238744 1.063001 16 1 0 -0.842794 5.289251 1.720275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073376 1.824695 0.000000 4 C 1.316137 2.092542 2.091900 0.000000 5 H 2.072575 3.042225 2.416165 1.076936 0.000000 6 C 2.505255 2.763526 3.486368 1.508874 2.199041 7 H 2.634326 2.446060 3.705031 2.138082 3.073449 8 H 3.225428 3.546892 4.127456 2.138772 2.522413 9 C 3.542248 3.829217 4.419704 2.528669 2.873713 10 H 3.440619 3.624519 4.250867 2.741164 3.185704 11 H 3.918793 4.448548 4.629702 2.751757 2.668445 12 C 4.832203 4.917274 5.794048 3.863912 4.265371 13 H 5.021003 4.871018 6.044233 4.265414 4.876159 14 C 5.935891 6.128264 6.851826 4.832183 5.020978 15 H 6.851773 6.945857 7.807931 5.794008 6.044212 16 H 6.128314 6.495139 6.945981 4.917272 4.871012 6 7 8 9 10 6 C 0.000000 7 H 1.084760 0.000000 8 H 1.085556 1.752645 0.000000 9 C 1.552924 2.169700 2.156604 0.000000 10 H 2.156592 2.496089 3.040909 1.085559 0.000000 11 H 2.169673 3.058908 2.496007 1.084764 1.752648 12 C 2.528628 2.751683 2.741244 1.508828 2.138738 13 H 2.873797 2.668506 3.185977 2.199041 2.522365 14 C 3.542100 3.918587 3.440493 2.505210 3.225474 15 H 4.419548 4.629463 4.250759 3.486317 4.127492 16 H 3.829037 4.448324 3.624266 2.763494 3.546980 11 12 13 14 15 11 H 0.000000 12 C 2.138086 0.000000 13 H 3.073473 1.076940 0.000000 14 C 2.634346 1.316139 2.072549 0.000000 15 H 3.705048 2.091897 2.416112 1.073375 0.000000 16 H 2.446093 2.092547 3.042211 1.074656 1.824696 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 2.956247 -0.219042 -0.146428 2 1 0 2.974908 -1.293512 -0.153392 3 1 0 3.872919 0.274385 -0.407923 4 6 0 1.870196 0.454176 0.168984 5 1 0 1.890298 1.530918 0.164958 6 6 0 0.543860 -0.169499 0.527543 7 1 0 0.649266 -1.246473 0.603170 8 1 0 0.209927 0.198302 1.492759 9 6 0 -0.543922 0.169604 -0.527594 10 1 0 -0.209924 -0.198111 -1.492824 11 1 0 -0.649343 1.246586 -0.603142 12 6 0 -1.870178 -0.454179 -0.169122 13 1 0 -1.890306 -1.530924 -0.165327 14 6 0 -2.956206 0.218939 0.146592 15 1 0 -3.872823 -0.274578 0.408100 16 1 0 -2.974908 1.293409 0.153778 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034127 1.3639140 1.3467049 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 213.0963299216 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000841 0.000006 0.000020 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535296 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000008553 -0.000013867 -0.000000608 2 1 -0.000000473 0.000001364 -0.000002242 3 1 -0.000000108 -0.000000021 0.000000162 4 6 0.000005930 0.000020368 0.000003730 5 1 -0.000002860 -0.000000813 -0.000000387 6 6 0.000007698 -0.000007159 0.000002152 7 1 0.000002238 -0.000000840 0.000000677 8 1 -0.000001439 -0.000000041 0.000000787 9 6 -0.000037452 -0.000000420 0.000000974 10 1 0.000001813 0.000001447 -0.000000509 11 1 0.000004050 -0.000001687 -0.000000359 12 6 0.000023634 -0.000011655 -0.000011427 13 1 -0.000005014 0.000001022 0.000001012 14 6 0.000008584 0.000013509 0.000005022 15 1 0.000001586 -0.000000136 0.000001766 16 1 0.000000368 -0.000001072 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037452 RMS 0.000008465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029266 RMS 0.000004916 Search for a local minimum. Step number 15 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 13 14 15 DE= -9.31D-08 DEPred=-6.14D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.48D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00241 0.00260 0.02108 0.02690 Eigenvalues --- 0.02755 0.03115 0.03619 0.04147 0.04960 Eigenvalues --- 0.05135 0.05359 0.05984 0.09522 0.09906 Eigenvalues --- 0.12963 0.13188 0.15501 0.15885 0.15987 Eigenvalues --- 0.16003 0.16139 0.16279 0.21210 0.21309 Eigenvalues --- 0.21731 0.22786 0.26314 0.32085 0.35420 Eigenvalues --- 0.37115 0.37202 0.37220 0.37230 0.37231 Eigenvalues --- 0.37234 0.37303 0.37398 0.37544 0.38375 Eigenvalues --- 0.54077 0.56015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.00727817D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01099 0.09158 -0.20173 0.08256 0.01661 Iteration 1 RMS(Cart)= 0.00013808 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48714 0.00002 0.00000 0.00003 0.00003 2.48717 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85136 0.00001 0.00000 0.00002 0.00002 2.85138 R6 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R7 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R8 2.93460 0.00000 -0.00003 -0.00001 -0.00004 2.93456 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04991 0.00000 0.00000 0.00000 -0.00001 2.04990 R11 2.85127 0.00003 0.00007 0.00003 0.00010 2.85138 R12 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R13 2.48714 0.00002 0.00000 0.00003 0.00003 2.48717 R14 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03081 0.00000 -0.00001 0.00000 -0.00001 2.03080 A1 2.02997 0.00000 0.00001 -0.00001 0.00000 2.02997 A2 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.12699 0.00000 -0.00001 0.00000 0.00000 2.12698 A4 2.08877 0.00000 -0.00003 0.00001 -0.00002 2.08875 A5 2.17837 0.00000 -0.00001 -0.00001 -0.00002 2.17835 A6 2.01591 0.00001 0.00004 0.00000 0.00004 2.01594 A7 1.91933 0.00000 0.00001 0.00001 0.00002 1.91936 A8 1.91946 0.00000 0.00000 -0.00002 -0.00003 1.91944 A9 1.94337 0.00000 0.00000 0.00000 0.00001 1.94338 A10 1.87998 0.00000 0.00000 0.00000 0.00000 1.87998 A11 1.90946 0.00000 -0.00002 0.00001 -0.00001 1.90946 A12 1.89091 0.00000 0.00001 0.00000 0.00000 1.89091 A13 1.89089 0.00000 0.00002 0.00001 0.00002 1.89091 A14 1.90942 0.00000 0.00005 0.00000 0.00004 1.90947 A15 1.94337 0.00000 0.00001 -0.00001 0.00000 1.94337 A16 1.87998 0.00000 -0.00001 0.00001 0.00000 1.87998 A17 1.91947 0.00000 -0.00004 0.00002 -0.00002 1.91945 A18 1.91939 0.00000 -0.00003 -0.00002 -0.00005 1.91934 A19 2.01597 0.00000 -0.00001 -0.00002 -0.00003 2.01594 A20 2.17836 0.00000 -0.00001 0.00000 -0.00001 2.17835 A21 2.08872 0.00000 0.00003 0.00001 0.00004 2.08876 A22 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12623 0.00000 0.00000 0.00000 0.00000 2.12622 A24 2.02997 0.00000 0.00001 -0.00001 0.00000 2.02997 D1 3.14136 0.00000 -0.00007 0.00003 -0.00004 3.14132 D2 -0.01903 0.00000 -0.00013 0.00006 -0.00007 -0.01909 D3 0.00312 0.00000 0.00003 -0.00002 0.00001 0.00313 D4 3.12592 0.00000 -0.00003 0.00001 -0.00002 3.12590 D5 0.11823 0.00000 0.00012 -0.00012 -0.00001 0.11823 D6 2.18578 0.00000 0.00012 -0.00013 -0.00001 2.18577 D7 -2.00122 0.00000 0.00013 -0.00015 -0.00002 -2.00123 D8 -3.04145 0.00000 0.00006 -0.00009 -0.00004 -3.04148 D9 -0.97390 0.00000 0.00006 -0.00010 -0.00004 -0.97393 D10 1.12229 0.00000 0.00007 -0.00012 -0.00005 1.12224 D11 1.02851 0.00000 0.00006 0.00009 0.00015 1.02866 D12 -1.01647 0.00000 0.00003 0.00007 0.00011 -1.01636 D13 3.14148 0.00000 0.00003 0.00011 0.00014 -3.14156 D14 -1.09668 0.00000 0.00005 0.00007 0.00012 -1.09656 D15 3.14153 0.00000 0.00003 0.00005 0.00008 -3.14158 D16 1.01629 0.00000 0.00002 0.00009 0.00011 1.01641 D17 3.14149 0.00000 0.00006 0.00006 0.00012 -3.14157 D18 1.09651 0.00000 0.00004 0.00004 0.00008 1.09659 D19 -1.02872 0.00000 0.00003 0.00008 0.00011 -1.02861 D20 -1.12247 0.00000 0.00022 -0.00004 0.00017 -1.12229 D21 2.00095 0.00000 0.00028 -0.00004 0.00024 2.00120 D22 0.97370 0.00000 0.00022 -0.00003 0.00019 0.97389 D23 -2.18606 0.00000 0.00029 -0.00003 0.00026 -2.18580 D24 3.04128 0.00000 0.00017 -0.00002 0.00015 3.04143 D25 -0.11848 0.00000 0.00023 -0.00001 0.00022 -0.11826 D26 -3.12582 0.00000 -0.00005 -0.00005 -0.00010 -3.12592 D27 0.01915 0.00000 -0.00006 0.00000 -0.00006 0.01909 D28 -0.00311 0.00000 0.00002 -0.00004 -0.00003 -0.00314 D29 -3.14132 0.00000 0.00001 0.00001 0.00002 -3.14131 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.404833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8235 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8674 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6776 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8113 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5031 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9698 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9772 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3469 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4043 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3409 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3399 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4019 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3468 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7148 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9776 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9731 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5064 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8109 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.867 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8238 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.309 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0901 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1787 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1021 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7743 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.236 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6612 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.262 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8003 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.3024 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9293 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2393 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0062 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8352 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0037 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2294 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.006 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8254 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9415 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3126 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6461 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.7891 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2522 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2527 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7886 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.0965 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0972 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1783 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.059453 2.786646 -0.299544 2 1 0 -5.768760 1.863889 -0.767412 3 1 0 -7.108238 2.914199 -0.110024 4 6 0 -5.178216 3.710562 0.019854 5 1 0 -5.507894 4.622895 0.487567 6 6 0 -3.689769 3.593238 -0.198006 7 1 0 -3.467618 2.693299 -0.761443 8 1 0 -3.331342 4.440592 -0.774160 9 6 0 -2.921853 3.559875 1.151352 10 1 0 -3.280369 2.712577 1.727538 11 1 0 -3.143980 4.459863 1.714729 12 6 0 -1.433464 3.442403 0.933498 13 1 0 -1.103796 2.529959 0.465989 14 6 0 -0.552173 4.366378 1.252587 15 1 0 0.496588 4.238744 1.063001 16 1 0 -0.842794 5.289251 1.720275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073376 1.824695 0.000000 4 C 1.316137 2.092542 2.091900 0.000000 5 H 2.072575 3.042225 2.416165 1.076936 0.000000 6 C 2.505255 2.763526 3.486368 1.508874 2.199041 7 H 2.634326 2.446060 3.705031 2.138082 3.073449 8 H 3.225428 3.546892 4.127456 2.138772 2.522413 9 C 3.542248 3.829217 4.419704 2.528669 2.873713 10 H 3.440619 3.624519 4.250867 2.741164 3.185704 11 H 3.918793 4.448548 4.629702 2.751757 2.668445 12 C 4.832203 4.917274 5.794048 3.863912 4.265371 13 H 5.021003 4.871018 6.044233 4.265414 4.876159 14 C 5.935891 6.128264 6.851826 4.832183 5.020978 15 H 6.851773 6.945857 7.807931 5.794008 6.044212 16 H 6.128314 6.495139 6.945981 4.917272 4.871012 6 7 8 9 10 6 C 0.000000 7 H 1.084760 0.000000 8 H 1.085556 1.752645 0.000000 9 C 1.552924 2.169700 2.156604 0.000000 10 H 2.156592 2.496089 3.040909 1.085559 0.000000 11 H 2.169673 3.058908 2.496007 1.084764 1.752648 12 C 2.528628 2.751683 2.741244 1.508828 2.138738 13 H 2.873797 2.668506 3.185977 2.199041 2.522365 14 C 3.542100 3.918587 3.440493 2.505210 3.225474 15 H 4.419548 4.629463 4.250759 3.486317 4.127492 16 H 3.829037 4.448324 3.624266 2.763494 3.546980 11 12 13 14 15 11 H 0.000000 12 C 2.138086 0.000000 13 H 3.073473 1.076940 0.000000 14 C 2.634346 1.316139 2.072549 0.000000 15 H 3.705048 2.091897 2.416112 1.073375 0.000000 16 H 2.446093 2.092547 3.042211 1.074656 1.824696 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 2.956247 -0.219042 -0.146428 2 1 0 2.974908 -1.293512 -0.153392 3 1 0 3.872919 0.274385 -0.407923 4 6 0 1.870196 0.454176 0.168984 5 1 0 1.890298 1.530918 0.164958 6 6 0 0.543860 -0.169499 0.527543 7 1 0 0.649266 -1.246473 0.603170 8 1 0 0.209927 0.198302 1.492759 9 6 0 -0.543922 0.169604 -0.527594 10 1 0 -0.209924 -0.198111 -1.492824 11 1 0 -0.649343 1.246586 -0.603142 12 6 0 -1.870178 -0.454179 -0.169122 13 1 0 -1.890306 -1.530924 -0.165327 14 6 0 -2.956206 0.218939 0.146592 15 1 0 -3.872823 -0.274578 0.408100 16 1 0 -2.974908 1.293409 0.153778 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034127 1.3639140 1.3467049 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52796 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43783 0.51322 0.53021 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85536 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94063 0.98693 0.99996 1.01559 1.01848 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81100 1.98568 2.16368 2.22786 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195546 0.399801 0.396011 0.544574 -0.040983 -0.080087 2 H 0.399801 0.469533 -0.021668 -0.054805 0.002310 -0.001949 3 H 0.396011 -0.021668 0.466148 -0.051141 -0.002116 0.002628 4 C 0.544574 -0.054805 -0.051141 5.268838 0.398239 0.273825 5 H -0.040983 0.002310 -0.002116 0.398239 0.459315 -0.040154 6 C -0.080087 -0.001949 0.002628 0.273825 -0.040154 5.462930 7 H 0.001784 0.002262 0.000055 -0.049633 0.002211 0.391651 8 H 0.000950 0.000057 -0.000059 -0.045506 -0.000553 0.382651 9 C 0.000761 0.000056 -0.000070 -0.082166 -0.000138 0.234617 10 H 0.000918 0.000062 -0.000010 0.000961 0.000209 -0.049126 11 H 0.000182 0.000003 0.000000 -0.000104 0.001403 -0.043501 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082175 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000760 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001784 0.000950 0.000761 0.000918 0.000182 -0.000055 2 H 0.002262 0.000057 0.000056 0.000062 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049633 -0.045506 -0.082166 0.000961 -0.000104 0.004459 5 H 0.002211 -0.000553 -0.000138 0.000209 0.001403 -0.000032 6 C 0.391651 0.382651 0.234617 -0.049126 -0.043501 -0.082175 7 H 0.499274 -0.022576 -0.043499 -0.001044 0.002813 -0.000104 8 H -0.022576 0.500979 -0.049125 0.003367 -0.001045 0.000962 9 C -0.043499 -0.049125 5.462944 0.382652 0.391654 0.273818 10 H -0.001044 0.003367 0.382652 0.500981 -0.022576 -0.045509 11 H 0.002813 -0.001045 0.391654 -0.022576 0.499271 -0.049629 12 C -0.000104 0.000962 0.273818 -0.045509 -0.049629 5.268860 13 H 0.001403 0.000209 -0.040150 -0.000554 0.002211 0.398243 14 C 0.000182 0.000919 -0.080099 0.000951 0.001783 0.544566 15 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051141 16 H 0.000003 0.000062 -0.001949 0.000057 0.002262 -0.054806 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000760 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000919 -0.000010 0.000062 9 C -0.040150 -0.080099 0.002628 -0.001949 10 H -0.000554 0.000951 -0.000059 0.000057 11 H 0.002211 0.001783 0.000055 0.002262 12 C 0.398243 0.544566 -0.051141 -0.054806 13 H 0.459309 -0.040986 -0.002116 0.002310 14 C -0.040986 5.195557 0.396012 0.399802 15 H -0.002116 0.396012 0.466149 -0.021668 16 H 0.002310 0.399802 -0.021668 0.469534 Mulliken charges: 1 1 C -0.419406 2 H 0.204340 3 H 0.210221 4 C -0.207453 5 H 0.220287 6 C -0.451918 7 H 0.215216 8 H 0.228719 9 C -0.451934 10 H 0.228718 11 H 0.215217 12 C -0.207457 13 H 0.220290 14 C -0.419396 15 H 0.210219 16 H 0.204338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004846 4 C 0.012834 6 C -0.007983 9 C -0.007999 12 C 0.012834 14 C -0.004839 Electronic spatial extent (au): = 910.2359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8999 YY= -36.1946 ZZ= -42.0925 XY= -0.0380 XZ= -1.6283 YZ= 0.2370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1625 YY= 2.8678 ZZ= -3.0302 XY= -0.0380 XZ= -1.6283 YZ= 0.2370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -0.0002 ZZZ= -0.0001 XYY= -0.0002 XXY= -0.0013 XXZ= 0.0016 XZZ= -0.0006 YZZ= 0.0001 YYZ= -0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0992 YYYY= -93.2254 ZZZZ= -87.8372 XXXY= 3.8923 XXXZ= -36.2397 YYYX= -1.7139 YYYZ= 0.1208 ZZZX= -1.0256 ZZZY= 1.3293 XXYY= -183.1968 XXZZ= -217.8805 YYZZ= -33.4079 XXYZ= -1.2455 YYXZ= -0.6185 ZZXY= -0.2031 N-N= 2.130963299216D+02 E-N=-9.643677123360D+02 KE= 2.312829836370D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|YC8512|19-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-6.0594534769,2.786646348,-0.2995438452|H,-5.768760 1604,1.863889417,-0.767411655|H,-7.1082379042,2.9141994219,-0.11002410 56|C,-5.178215922,3.7105624996,0.0198544896|H,-5.5078938503,4.62289465 53,0.4875666344|C,-3.6897691417,3.5932382162,-0.1980056684|H,-3.467617 9423,2.6932989697,-0.7614429949|H,-3.3313423726,4.4405918076,-0.774160 4584|C,-2.9218530265,3.5598753276,1.1513517259|H,-3.2803686131,2.71257 73926,1.7275380123|H,-3.1439800425,4.4598632556,1.714729438|C,-1.43346 43781,3.4424032548,0.9334975569|H,-1.1037961645,2.5299589802,0.4659887 133|C,-0.5521732813,4.3663775096,1.2525872943|H,0.4965878891,4.2387440 175,1.063001324|H,-0.8427939726,5.2892505468,1.7202746887||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.999e-009|RMSF=8.465e-00 6|Dipole=-0.0000043,0.0000017,-0.0000106|Quadrupole=0.5528006,1.380321 5,-1.933122,-0.0585445,-0.8045917,1.6403487|PG=C01 [X(C6H10)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:25:45 2016.