Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.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 0.49557 0.22056 -0.64137 H 0.59217 1.28359 -0.56703 H 0.12859 -0.03716 -1.61287 C 1.87083 -0.43652 -0.42117 H 2.10275 -1.36522 -0.89932 C 2.78733 0.16149 0.37819 H 3.74287 -0.29505 0.53118 H 2.55541 1.0902 0.85633 C -0.49058 -0.28142 0.42968 H -0.12361 -0.0237 1.40118 H -0.58719 -1.34445 0.35534 C -1.86585 0.37566 0.20948 H -2.58947 -0.0965 -0.42166 C -2.15958 1.55191 0.81507 H -1.43596 2.02407 1.4462 H -3.11513 2.00845 0.66207 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.3552 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -150.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 30.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -30.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 90.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -60.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -60.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D20 D(1,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495565 0.220560 -0.641369 2 1 0 0.592174 1.283594 -0.567030 3 1 0 0.128593 -0.037155 -1.612870 4 6 0 1.870832 -0.436520 -0.421172 5 1 0 2.102753 -1.365224 -0.899316 6 6 0 2.787330 0.161492 0.378191 7 1 0 3.742872 -0.295050 0.531185 8 1 0 2.555409 1.090197 0.856334 9 6 0 -0.490580 -0.281417 0.429676 10 1 0 -0.123608 -0.023701 1.401177 11 1 0 -0.587188 -1.344450 0.355336 12 6 0 -1.865847 0.375663 0.209479 13 1 0 -2.589469 -0.096498 -0.421659 14 6 0 -2.159584 1.551906 0.815068 15 1 0 -1.435962 2.024069 1.446204 16 1 0 -3.115127 2.008448 0.662075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.272510 3.067328 2.483995 1.070000 0.000000 6 C 2.509019 2.640315 3.327561 1.355200 2.105120 7 H 3.490808 3.691218 4.210284 2.105120 2.425200 8 H 2.691159 2.432624 3.641061 2.105120 3.052261 9 C 1.540000 2.148263 2.148263 2.514809 3.109057 10 H 2.148263 2.468846 3.024610 2.732978 3.471114 11 H 2.148263 3.024610 2.468846 2.732978 2.968226 12 C 2.514809 2.732978 2.732978 3.875582 4.473243 13 H 3.109057 3.471114 2.968226 4.473243 4.884134 14 C 3.308098 3.091012 3.695370 4.661157 5.442084 15 H 3.367700 2.952075 4.006796 4.525094 5.432428 16 H 4.234692 3.972429 4.458878 5.657834 6.406706 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.308098 4.234691 3.367701 0.000000 10 H 3.091012 3.972428 2.952076 1.070000 0.000000 11 H 3.695370 4.458877 4.006797 1.070000 1.747303 12 C 4.661157 5.657834 4.525095 1.540000 2.148263 13 H 5.442084 6.406706 5.432428 2.272510 3.067328 14 C 5.157138 6.191190 4.737725 2.509019 2.640315 15 H 4.737725 5.747686 4.141389 2.691159 2.432625 16 H 6.191190 7.235703 5.747687 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641062 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479485 -0.408222 0.602490 2 1 0 -0.306911 0.465430 1.195661 3 1 0 -0.306911 -1.281873 1.195661 4 6 0 -1.935208 -0.408222 0.100026 5 1 0 -2.440929 -1.334869 -0.074531 6 6 0 -2.575726 0.765416 -0.121059 7 1 0 -3.587169 0.765416 -0.470174 8 1 0 -2.070004 1.692063 0.053499 9 6 0 0.479485 -0.408222 -0.602490 10 1 0 0.306911 0.465429 -1.195661 11 1 0 0.306911 -1.281873 -1.195661 12 6 0 1.935208 -0.408222 -0.100026 13 1 0 2.440929 -1.334869 0.074532 14 6 0 2.575726 0.765416 0.121058 15 1 0 2.070003 1.692063 -0.053497 16 1 0 3.587170 0.765416 0.470172 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446145 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4362351254 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= 9.73D-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=4722921. 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) = -231.682884857 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465607 0.391887 0.386533 0.272101 -0.030577 -0.089702 2 H 0.391887 0.477211 -0.021040 -0.043478 0.001545 -0.000172 3 H 0.386533 -0.021040 0.498327 -0.042695 -0.001220 0.002638 4 C 0.272101 -0.043478 -0.042695 5.308190 0.399335 0.526405 5 H -0.030577 0.001545 -0.001220 0.399335 0.445118 -0.039494 6 C -0.089702 -0.000172 0.002638 0.526405 -0.039494 5.223073 7 H 0.002488 0.000048 -0.000053 -0.050294 -0.001327 0.394232 8 H -0.001864 0.001525 0.000056 -0.054391 0.001986 0.400249 9 C 0.228290 -0.045111 -0.046543 -0.089798 0.001050 -0.000082 10 H -0.045111 -0.000947 0.003062 -0.000672 0.000086 0.002427 11 H -0.046543 0.003062 -0.000972 0.000140 0.000375 0.000384 12 C -0.089798 -0.000672 0.000140 0.005610 -0.000047 -0.000032 13 H 0.001050 0.000086 0.000375 -0.000047 0.000001 0.000000 14 C -0.000082 0.002427 0.000384 -0.000032 0.000000 -0.000003 15 H 0.000286 0.000377 0.000007 -0.000012 0.000000 0.000000 16 H -0.000052 -0.000018 -0.000002 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.002488 -0.001864 0.228290 -0.045111 -0.046543 -0.089798 2 H 0.000048 0.001525 -0.045111 -0.000947 0.003062 -0.000672 3 H -0.000053 0.000056 -0.046543 0.003062 -0.000972 0.000140 4 C -0.050294 -0.054391 -0.089798 -0.000672 0.000140 0.005610 5 H -0.001327 0.001986 0.001050 0.000086 0.000375 -0.000047 6 C 0.394232 0.400249 -0.000082 0.002427 0.000384 -0.000032 7 H 0.462834 -0.018955 -0.000052 -0.000018 -0.000002 0.000001 8 H -0.018955 0.464464 0.000286 0.000377 0.000007 -0.000012 9 C -0.000052 0.000286 5.465607 0.391887 0.386533 0.272101 10 H -0.000018 0.000377 0.391887 0.477211 -0.021040 -0.043478 11 H -0.000002 0.000007 0.386533 -0.021040 0.498327 -0.042695 12 C 0.000001 -0.000012 0.272101 -0.043478 -0.042695 5.308190 13 H 0.000000 0.000000 -0.030577 0.001545 -0.001220 0.399335 14 C 0.000000 0.000000 -0.089702 -0.000172 0.002638 0.526405 15 H 0.000000 0.000011 -0.001864 0.001525 0.000056 -0.054391 16 H 0.000000 0.000000 0.002488 0.000048 -0.000053 -0.050294 13 14 15 16 1 C 0.001050 -0.000082 0.000286 -0.000052 2 H 0.000086 0.002427 0.000377 -0.000018 3 H 0.000375 0.000384 0.000007 -0.000002 4 C -0.000047 -0.000032 -0.000012 0.000001 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.000000 -0.000003 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000011 0.000000 9 C -0.030577 -0.089702 -0.001864 0.002488 10 H 0.001545 -0.000172 0.001525 0.000048 11 H -0.001220 0.002638 0.000056 -0.000053 12 C 0.399335 0.526405 -0.054391 -0.050294 13 H 0.445118 -0.039494 0.001986 -0.001327 14 C -0.039494 5.223073 0.400249 0.394232 15 H 0.001986 0.400249 0.464464 -0.018955 16 H -0.001327 0.394232 -0.018955 0.462834 Mulliken charges: 1 1 C -0.444512 2 H 0.233269 3 H 0.221002 4 C -0.230364 5 H 0.223168 6 C -0.419924 7 H 0.211098 8 H 0.206262 9 C -0.444512 10 H 0.233269 11 H 0.221002 12 C -0.230364 13 H 0.223168 14 C -0.419924 15 H 0.206262 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009759 4 C -0.007196 6 C -0.002563 9 C 0.009759 12 C -0.007196 14 C -0.002563 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3465 Z= 0.0000 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0464 YY= -35.8416 ZZ= -42.1536 XY= 0.0000 XZ= 1.9023 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0325 YY= 3.1723 ZZ= -3.1398 XY= 0.0000 XZ= 1.9023 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1214 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1444 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9891 YYZ= 0.0000 XYZ= 0.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2845 YYYY= -145.8787 ZZZZ= -96.6063 XXXY= 0.0000 XXXZ= 37.9300 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.7742 ZZZY= 0.0000 XXYY= -167.2788 XXZZ= -187.6422 YYZZ= -41.4197 XXYZ= 0.0000 YYXZ= 0.9829 ZZXY= 0.0000 N-N= 2.144362351254D+02 E-N=-9.669756347815D+02 KE= 2.311256365780D+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 0.020593068 -0.022593485 0.007496818 2 1 -0.000157662 0.008241332 -0.000583401 3 1 -0.004659487 0.000434006 -0.009694529 4 6 0.022568405 0.039868776 0.027892580 5 1 -0.002732296 -0.003041066 -0.001693030 6 6 -0.031901118 -0.029653640 -0.033050587 7 1 0.002868152 0.002696225 0.004434851 8 1 0.004142816 0.002732698 0.002105560 9 6 -0.024374849 0.011818991 -0.016028723 10 1 0.003255662 0.000584946 0.007572519 11 1 0.001098577 -0.010579075 0.001661109 12 6 0.005458389 0.039980136 0.035336125 13 1 0.000590168 -0.003061855 -0.003139486 14 6 0.005019420 -0.046932850 -0.027594822 15 1 -0.001794840 0.003956778 0.003191664 16 1 0.000025593 0.005548084 0.002093351 ------------------------------------------------------------------- Cartesian Forces: Max 0.046932850 RMS 0.017229972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159447 RMS 0.008740242 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.33308231D-02 EMin= 2.36824025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995724 RMS(Int)= 0.00213705 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R2 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R3 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R4 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R5 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R6 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R7 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R8 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R9 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R10 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R11 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R12 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R13 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 A1 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A2 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A3 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A4 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A5 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A6 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A7 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A8 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A9 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A10 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A11 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A12 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A13 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A14 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A15 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A16 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A17 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A18 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A19 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A20 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A23 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D2 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D3 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D4 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D5 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D6 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D7 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D8 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D9 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D10 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D11 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D12 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D13 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D14 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D15 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D16 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D17 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D18 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D19 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D20 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D21 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D22 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D23 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D24 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D25 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D26 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D27 -3.14159 -0.00142 0.00000 -0.04157 -0.04177 3.09982 D28 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D29 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.261993 0.001800 NO RMS Displacement 0.069047 0.001200 NO Predicted change in Energy=-7.146771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524697 0.234924 -0.618310 2 1 0 0.626068 1.309420 -0.554352 3 1 0 0.149017 -0.012062 -1.604817 4 6 0 1.886153 -0.413026 -0.407917 5 1 0 2.053650 -1.369321 -0.866821 6 6 0 2.830815 0.124863 0.330017 7 1 0 3.766904 -0.374101 0.490288 8 1 0 2.689836 1.083195 0.792323 9 6 0 -0.502526 -0.246817 0.445389 10 1 0 -0.138345 0.005051 1.431717 11 1 0 -0.592113 -1.325390 0.382246 12 6 0 -1.865378 0.397155 0.231845 13 1 0 -2.538601 -0.087375 -0.450173 14 6 0 -2.226939 1.520531 0.809391 15 1 0 -1.574603 2.019065 1.500710 16 1 0 -3.180470 1.969801 0.609771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081160 0.000000 3 H 1.084128 1.754243 0.000000 4 C 1.522388 2.139177 2.147320 0.000000 5 H 2.230036 3.051440 2.452431 1.073847 0.000000 6 C 2.495920 2.654467 3.309739 1.313872 2.066155 7 H 3.480202 3.713538 4.196385 2.084590 2.401552 8 H 2.719793 2.474641 3.660823 2.079702 3.028585 9 C 1.555223 2.166813 2.164015 2.541956 3.084793 10 H 2.166813 2.496032 3.050148 2.767243 3.460783 11 H 2.164015 3.050148 2.494499 2.756550 2.926117 12 C 2.541956 2.767243 2.756550 3.890973 4.436923 13 H 3.084793 3.460783 2.926118 4.436923 4.785996 14 C 3.355982 3.169229 3.717849 4.705104 5.429952 15 H 3.475696 3.093513 4.091532 4.640555 5.500053 16 H 4.271563 4.034974 4.462921 5.690714 6.381699 6 7 8 9 10 6 C 0.000000 7 H 1.072806 0.000000 8 H 1.073314 1.837120 0.000000 9 C 3.355982 4.271562 3.475696 0.000000 10 H 3.169229 4.034974 3.093513 1.081160 0.000000 11 H 3.717849 4.462920 4.091532 1.084128 1.754243 12 C 4.705104 5.690714 4.640555 1.522388 2.139177 13 H 5.429952 6.381699 5.500053 2.230036 3.051440 14 C 5.268640 6.294252 4.936216 2.495920 2.654467 15 H 4.936216 5.939687 4.423019 2.719793 2.474641 16 H 6.294252 7.333087 5.939688 3.480202 3.713538 11 12 13 14 15 11 H 0.000000 12 C 2.147320 0.000000 13 H 2.452431 1.073847 0.000000 14 C 3.309739 1.313872 2.066155 0.000000 15 H 3.660823 2.079702 3.028585 1.073314 0.000000 16 H 4.196385 2.084590 2.401552 1.072806 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503989 -0.379564 0.592178 2 1 0 -0.337311 0.497802 1.201568 3 1 0 -0.325094 -1.256397 1.204136 4 6 0 -1.943133 -0.382196 0.095666 5 1 0 -2.390168 -1.335275 -0.116344 6 6 0 -2.631805 0.716701 -0.115085 7 1 0 -3.632096 0.683830 -0.501414 8 1 0 -2.209393 1.680391 0.096742 9 6 0 0.503989 -0.379564 -0.592178 10 1 0 0.337311 0.497802 -1.201568 11 1 0 0.325094 -1.256397 -1.204136 12 6 0 1.943133 -0.382196 -0.095666 13 1 0 2.390168 -1.335275 0.116344 14 6 0 2.631805 0.716701 0.115085 15 1 0 2.209393 1.680391 -0.096742 16 1 0 3.632097 0.683830 0.501414 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157666 1.5470398 1.4667870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6952551631 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001115 0.000000 Ang= -0.13 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=4722775. 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) = -231.690151390 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.004877063 -0.005336243 -0.000156225 2 1 -0.001807289 0.001429480 0.000254216 3 1 -0.000398840 0.001367280 -0.000660853 4 6 -0.006628155 0.001997860 0.000042451 5 1 -0.001984100 -0.001787044 -0.000530064 6 6 0.001076016 -0.000650526 -0.000826511 7 1 0.001101639 0.001892810 0.001081067 8 1 0.002467792 0.000837916 0.001684110 9 6 -0.006380403 0.001053254 -0.003235278 10 1 0.002206948 -0.000290855 0.000647412 11 1 0.000681209 -0.000562833 0.001297861 12 6 0.006509847 -0.002334938 -0.000309390 13 1 0.000819664 -0.001530454 -0.002096902 14 6 -0.001447959 -0.000409141 -0.000012567 15 1 -0.001249420 0.002633250 0.001064548 16 1 0.000155988 0.001690184 0.001756125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628155 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280503 RMS 0.001794954 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= -7.27D-03 DEPred=-7.15D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0521D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12636 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.63643 RFO step: Lambda=-2.12135985D-03 EMin= 2.34239467D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769534 RMS(Int)= 0.00641557 Iteration 2 RMS(Cart)= 0.01013196 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R2 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R3 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R4 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R5 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R6 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R7 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R8 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R9 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R10 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R11 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R12 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R13 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R14 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R15 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 A1 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A2 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A3 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A4 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A5 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A6 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A7 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A8 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A9 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A10 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A11 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A12 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A13 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A14 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A15 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A16 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A17 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A18 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A19 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A20 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A23 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D2 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D3 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D4 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D5 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D6 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D7 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D8 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D9 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D10 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D11 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D12 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D13 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D14 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D15 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09906 D16 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D17 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D18 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D19 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D20 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D21 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D22 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D23 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D24 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D25 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D26 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D27 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D28 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D29 -0.00683 0.00026 -0.00045 0.00465 0.00415 -0.00268 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.365101 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549734 0.247310 -0.586828 2 1 0 0.666540 1.323189 -0.523097 3 1 0 0.178717 0.015060 -1.580787 4 6 0 1.876050 -0.441511 -0.354947 5 1 0 1.948613 -1.454780 -0.710985 6 6 0 2.900590 0.110193 0.258487 7 1 0 3.818987 -0.420963 0.421780 8 1 0 2.868304 1.124159 0.615090 9 6 0 -0.509071 -0.206521 0.455623 10 1 0 -0.157670 0.051529 1.448170 11 1 0 -0.599122 -1.287864 0.409408 12 6 0 -1.851298 0.436968 0.187846 13 1 0 -2.433134 -0.000690 -0.605038 14 6 0 -2.315493 1.481698 0.838555 15 1 0 -1.767806 1.936122 1.644702 16 1 0 -3.265775 1.922014 0.603329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084076 0.000000 3 H 1.086071 1.751537 0.000000 4 C 1.512401 2.146009 2.142914 0.000000 5 H 2.206668 3.065310 2.459577 1.076449 0.000000 6 C 2.501975 2.659551 3.286422 1.315431 2.072504 7 H 3.485956 3.724618 4.177554 2.092542 2.418725 8 H 2.754857 2.486534 3.644977 2.092096 3.042241 9 C 1.553620 2.163323 2.160814 2.530029 2.993215 10 H 2.163323 2.486430 3.047797 2.762306 3.371549 11 H 2.160814 3.047797 2.502703 2.725258 2.788207 12 C 2.530029 2.762306 2.725258 3.867748 4.338886 13 H 2.993215 3.371549 2.788207 4.338886 4.617933 14 C 3.430008 3.282033 3.771647 4.763634 5.404311 15 H 3.633566 3.316787 4.228854 4.788467 5.555110 16 H 4.333499 4.134069 4.502372 5.739591 6.349803 6 7 8 9 10 6 C 0.000000 7 H 1.073426 0.000000 8 H 1.075331 1.824436 0.000000 9 C 3.430008 4.333499 3.633566 0.000000 10 H 3.282033 4.134069 3.316787 1.084076 0.000000 11 H 3.771647 4.502372 4.228854 1.086071 1.751537 12 C 4.763634 5.739591 4.788467 1.512401 2.146009 13 H 5.404311 6.349803 5.555110 2.206668 3.065310 14 C 5.424484 6.436277 5.200916 2.501975 2.659551 15 H 5.200916 6.185761 4.817977 2.754857 2.486534 16 H 6.436277 7.464338 6.185761 3.485956 3.724618 11 12 13 14 15 11 H 0.000000 12 C 2.142914 0.000000 13 H 2.459577 1.076448 0.000000 14 C 3.286422 1.315431 2.072504 0.000000 15 H 3.644977 2.092096 3.042241 1.075331 0.000000 16 H 4.177554 2.092542 2.418725 1.073426 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522780 -0.346227 0.574574 2 1 0 -0.372354 0.536143 1.186143 3 1 0 -0.347533 -1.215145 1.202124 4 6 0 -1.933632 -0.376213 0.030560 5 1 0 -2.288987 -1.335974 -0.303091 6 6 0 -2.711297 0.679799 -0.071603 7 1 0 -3.700713 0.619710 -0.483535 8 1 0 -2.394496 1.651112 0.263843 9 6 0 0.522780 -0.346227 -0.574574 10 1 0 0.372354 0.536143 -1.186143 11 1 0 0.347533 -1.215145 -1.202124 12 6 0 1.933632 -0.376213 -0.030560 13 1 0 2.288987 -1.335974 0.303091 14 6 0 2.711297 0.679799 0.071603 15 1 0 2.394496 1.651112 -0.263843 16 1 0 3.700713 0.619710 0.483535 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352149 1.4970620 1.4285807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1378506760 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001110 0.000000 Ang= 0.13 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=4722663. 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) = -231.691741027 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000505089 -0.000027419 -0.000482244 2 1 -0.000164343 -0.000527558 0.000590660 3 1 0.000746333 0.000369260 -0.000108502 4 6 -0.001607860 0.000463618 -0.001488930 5 1 -0.000421112 -0.000463923 0.001085427 6 6 0.001381617 0.001056864 -0.000260981 7 1 -0.000141403 -0.000178498 0.000128581 8 1 -0.000149783 -0.000381008 0.000076973 9 6 -0.000598150 -0.000237694 0.000272322 10 1 0.000117206 0.000393261 -0.000697002 11 1 -0.000527617 0.000253863 0.000601923 12 6 0.001094569 -0.001925999 0.000330937 13 1 0.000520490 0.000747051 -0.000861236 14 6 -0.000846100 0.000468828 0.001469091 15 1 0.000000326 -0.000044798 -0.000414150 16 1 0.000090736 0.000034153 -0.000242869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925999 RMS 0.000700339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119811 RMS 0.000402980 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5511D+00 Trust test= 1.11D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00238 0.01257 0.01326 Eigenvalues --- 0.02681 0.02682 0.02697 0.02752 0.04099 Eigenvalues --- 0.04104 0.05380 0.05452 0.08928 0.09149 Eigenvalues --- 0.12468 0.12606 0.15667 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20568 0.21949 Eigenvalues --- 0.22001 0.22439 0.27231 0.28519 0.28950 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37417 Eigenvalues --- 0.53930 0.62802 RFO step: Lambda=-9.50174144D-04 EMin= 1.63812964D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930258 RMS(Int)= 0.01547021 Iteration 2 RMS(Cart)= 0.02293628 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038416 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R2 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R3 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R4 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R5 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R6 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R7 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R8 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R9 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R10 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R11 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R12 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R13 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R14 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R15 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 A1 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A2 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A3 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A4 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A5 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A6 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A7 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A8 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A9 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A10 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A11 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A12 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A13 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A14 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A15 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A16 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A17 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A18 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A19 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A20 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A23 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D2 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D3 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D4 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D5 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D6 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D7 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D8 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D9 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D10 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D11 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D12 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D13 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D14 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D15 -3.09906 0.00029 0.02465 0.00368 0.02832 -3.07073 D16 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D17 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D18 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D19 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D20 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D21 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D22 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D23 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D24 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D25 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D26 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D27 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D28 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D29 -0.00268 -0.00004 0.00263 0.00434 0.00697 0.00428 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.564119 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579514 0.260164 -0.551139 2 1 0 0.722707 1.332768 -0.487370 3 1 0 0.229646 0.035685 -1.554829 4 6 0 1.871867 -0.467696 -0.287956 5 1 0 1.840080 -1.534318 -0.435946 6 6 0 2.977917 0.098771 0.146720 7 1 0 3.864184 -0.468737 0.359128 8 1 0 3.047384 1.158229 0.316571 9 6 0 -0.518168 -0.160449 0.466596 10 1 0 -0.190741 0.107752 1.464548 11 1 0 -0.626365 -1.241005 0.436887 12 6 0 -1.836931 0.492171 0.143832 13 1 0 -2.284428 0.193300 -0.789449 14 6 0 -2.422013 1.409950 0.884464 15 1 0 -2.002820 1.742694 1.817033 16 1 0 -3.343669 1.876633 0.592217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083997 0.000000 3 H 1.086366 1.750714 0.000000 4 C 1.506394 2.145229 2.134303 0.000000 5 H 2.196010 3.077555 2.512032 1.077308 0.000000 6 C 2.503077 2.647790 3.232993 1.316501 2.073922 7 H 3.485533 3.718986 4.138543 2.094766 2.421694 8 H 2.765832 2.465950 3.563971 2.095454 3.045271 9 C 1.554865 2.163220 2.164220 2.525078 2.874618 10 H 2.163220 2.478919 3.049353 2.767086 3.229939 11 H 2.164220 3.049353 2.515875 2.713774 2.632721 12 C 2.525078 2.767086 2.713774 3.855252 4.238302 13 H 2.874618 3.229939 2.632721 4.238302 4.485665 14 C 3.520245 3.431785 3.856170 4.830893 5.345804 15 H 3.804547 3.592605 4.389445 4.932545 5.530153 16 H 4.394497 4.242254 4.557135 5.785534 6.289909 6 7 8 9 10 6 C 0.000000 7 H 1.073617 0.000000 8 H 1.075233 1.820987 0.000000 9 C 3.520245 4.394497 3.804548 0.000000 10 H 3.431785 4.242254 3.592605 1.083997 0.000000 11 H 3.856170 4.557135 4.389446 1.086366 1.750714 12 C 4.830893 5.785534 4.932545 1.506394 2.145229 13 H 5.345805 6.289909 5.530153 2.196010 3.077555 14 C 5.605595 6.581923 5.504558 2.503076 2.647790 15 H 5.504558 6.437208 5.300712 2.765832 2.465950 16 H 6.581923 7.583419 6.437208 3.485533 3.718986 11 12 13 14 15 11 H 0.000000 12 C 2.134303 0.000000 13 H 2.512032 1.077308 0.000000 14 C 3.232993 1.316501 2.073922 0.000000 15 H 3.563971 2.095454 3.045271 1.075233 0.000000 16 H 4.138543 2.094766 2.421694 1.073617 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549507 -0.307935 0.549948 2 1 0 -0.431520 0.578983 1.161917 3 1 0 -0.400597 -1.171191 1.192447 4 6 0 -1.926744 -0.357705 -0.058299 5 1 0 -2.162143 -1.260953 -0.596186 6 6 0 -2.802755 0.624097 -0.015367 7 1 0 -3.758654 0.557403 -0.499580 8 1 0 -2.602342 1.545013 0.502199 9 6 0 0.549507 -0.307935 -0.549948 10 1 0 0.431520 0.578983 -1.161917 11 1 0 0.400597 -1.171192 -1.192446 12 6 0 1.926744 -0.357705 0.058299 13 1 0 2.162143 -1.260953 0.596186 14 6 0 2.802755 0.624097 0.015367 15 1 0 2.602342 1.545013 -0.502199 16 1 0 3.758654 0.557404 0.499580 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994510 1.4366219 1.3887622 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 213.5415074262 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003070 0.000000 Ang= 0.35 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=4722403. 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) = -231.692481298 A.U. after 12 cycles NFock= 12 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 -0.001639711 0.000737395 -0.000809470 2 1 0.000578293 -0.000407205 0.000225917 3 1 -0.000198130 -0.000177261 -0.000251764 4 6 0.000931445 -0.000295213 0.002591046 5 1 0.000438888 0.000277783 -0.000438648 6 6 0.000535958 0.000445498 0.000397295 7 1 -0.000220537 -0.000506778 -0.000930263 8 1 -0.000786795 -0.000287229 -0.000355277 9 6 0.001447553 -0.001284886 0.000375930 10 1 -0.000588455 0.000378258 -0.000248841 11 1 0.000019175 -0.000332572 -0.000151951 12 6 -0.000095803 0.002675979 -0.000705817 13 1 -0.000405000 -0.000181238 0.000515096 14 6 -0.000155649 0.000638024 0.000460713 15 1 0.000447990 -0.000678035 -0.000409075 16 1 -0.000309222 -0.001002522 -0.000264891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675979 RMS 0.000799625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168904 RMS 0.000477034 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.40D-04 DEPred=-9.51D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3049D+00 Trust test= 7.78D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.01265 0.01586 Eigenvalues --- 0.02681 0.02681 0.02694 0.03008 0.04106 Eigenvalues --- 0.04128 0.05380 0.05449 0.08920 0.09122 Eigenvalues --- 0.12600 0.12664 0.15803 0.15989 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.20548 0.21943 Eigenvalues --- 0.22003 0.22465 0.27565 0.28519 0.28986 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37279 0.37421 Eigenvalues --- 0.53930 0.63129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46038131D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94979 0.05021 Iteration 1 RMS(Cart)= 0.04981644 RMS(Int)= 0.00116235 Iteration 2 RMS(Cart)= 0.00222021 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R2 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R3 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R4 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R5 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R6 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R7 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R8 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R9 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R10 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R11 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R12 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R13 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R14 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R15 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 A1 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A2 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A3 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A4 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A5 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A6 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A7 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A8 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A9 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A10 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A11 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A12 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A13 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A14 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A15 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A16 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A17 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A18 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A19 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A20 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A23 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 -3.03207 0.00036 0.01170 -0.04413 -0.03241 -3.06448 D2 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D3 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D4 2.22726 -0.00042 0.01035 -0.08971 -0.07938 2.14789 D5 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D6 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D7 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D8 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D9 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D10 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D11 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D12 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D13 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D14 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D15 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D16 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D17 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D18 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D19 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D20 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D21 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D22 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D23 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D24 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D25 2.22726 -0.00042 0.01035 -0.08971 -0.07938 2.14789 D26 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D27 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D28 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D29 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.166639 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591513 0.254381 -0.539852 2 1 0 0.746204 1.325270 -0.483053 3 1 0 0.258275 0.022034 -1.547955 4 6 0 1.876009 -0.478146 -0.244650 5 1 0 1.834249 -1.549063 -0.351341 6 6 0 3.000871 0.096089 0.123262 7 1 0 3.889514 -0.472084 0.323024 8 1 0 3.084996 1.162226 0.228390 9 6 0 -0.527213 -0.146248 0.461974 10 1 0 -0.212566 0.120013 1.464002 11 1 0 -0.654256 -1.225250 0.431679 12 6 0 -1.830927 0.531527 0.123416 13 1 0 -2.258462 0.265412 -0.828627 14 6 0 -2.450261 1.397548 0.895977 15 1 0 -2.061540 1.678558 1.857593 16 1 0 -3.378242 1.853646 0.607468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083493 0.000000 3 H 1.086878 1.752288 0.000000 4 C 1.507870 2.141403 2.136784 0.000000 5 H 2.198258 3.076196 2.526643 1.077028 0.000000 6 C 2.503953 2.638565 3.212519 1.315453 2.071902 7 H 3.485558 3.709534 4.114682 2.092007 2.416354 8 H 2.762577 2.450037 3.527858 2.091945 3.041635 9 C 1.554254 2.163337 2.164514 2.526845 2.864589 10 H 2.163337 2.482520 3.050111 2.763952 3.204799 11 H 2.164514 3.050111 2.511450 2.723569 2.628808 12 C 2.526845 2.763952 2.723569 3.859571 4.241198 13 H 2.864589 3.204799 2.628808 4.241198 4.502266 14 C 3.552580 3.482001 3.898847 4.851378 5.347461 15 H 3.848989 3.672446 4.441100 4.957327 5.520335 16 H 4.430909 4.298776 4.607050 5.811241 6.298239 6 7 8 9 10 6 C 0.000000 7 H 1.073505 0.000000 8 H 1.074605 1.824054 0.000000 9 C 3.552580 4.430909 3.848989 0.000000 10 H 3.482002 4.298776 3.672446 1.083493 0.000000 11 H 3.898847 4.607050 4.441100 1.086878 1.752288 12 C 4.851378 5.811241 4.957327 1.507870 2.141403 13 H 5.347461 6.298239 5.520335 2.198258 3.076196 14 C 5.657360 6.634497 5.580333 2.503953 2.638565 15 H 5.580333 6.511161 5.422890 2.762577 2.450037 16 H 6.634497 7.636113 6.511160 3.485558 3.709534 11 12 13 14 15 11 H 0.000000 12 C 2.136784 0.000000 13 H 2.526643 1.077028 0.000000 14 C 3.212519 1.315453 2.071902 0.000000 15 H 3.527858 2.091945 3.041635 1.074605 0.000000 16 H 4.114682 2.092007 2.416354 1.073505 1.824054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561058 -0.305564 0.537718 2 1 0 -0.455709 0.578936 1.154580 3 1 0 -0.430812 -1.172998 1.179511 4 6 0 -1.927222 -0.341782 -0.099427 5 1 0 -2.148185 -1.226205 -0.672979 6 6 0 -2.828680 0.610921 0.001318 7 1 0 -3.788573 0.536786 -0.473574 8 1 0 -2.649851 1.502034 0.574653 9 6 0 0.561058 -0.305564 -0.537718 10 1 0 0.455709 0.578936 -1.154580 11 1 0 0.430812 -1.172998 -1.179511 12 6 0 1.927222 -0.341782 0.099427 13 1 0 2.148185 -1.226205 0.672979 14 6 0 2.828680 0.610921 -0.001318 15 1 0 2.649850 1.502034 -0.574653 16 1 0 3.788572 0.536786 0.473574 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403156 1.4171880 1.3751005 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 213.2787498953 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001162 0.000000 Ang= -0.13 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=4722403. 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) = -231.692562086 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000924839 -0.000227010 0.001556155 2 1 0.000159028 0.000081826 -0.000062330 3 1 0.000224562 -0.000293981 0.000062367 4 6 0.000255711 -0.000504785 -0.001961080 5 1 -0.000187925 -0.000096785 0.000560059 6 6 0.001062615 0.000614072 -0.000229574 7 1 -0.000256789 -0.000130480 0.000331678 8 1 -0.000201244 0.000000348 0.000387758 9 6 0.001197825 0.001004755 -0.000940290 10 1 -0.000123617 0.000019062 0.000142218 11 1 -0.000291050 0.000104548 -0.000212369 12 6 -0.001045014 -0.001743959 0.000180393 13 1 0.000300524 0.000417584 -0.000306030 14 6 -0.000739634 0.000306106 0.000958214 15 1 0.000296204 0.000270197 -0.000173523 16 1 0.000273643 0.000178502 -0.000293646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961080 RMS 0.000644599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935554 RMS 0.000328098 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8019D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05701264D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775183 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R2 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R3 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R4 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R5 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R6 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R7 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R8 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R9 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R10 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R11 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R12 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R13 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R14 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R15 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 A1 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A2 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A3 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A4 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A5 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A6 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A7 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A8 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A9 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A10 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A11 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A12 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A13 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A14 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A15 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A16 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A17 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A18 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A19 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A20 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A23 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D2 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D3 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D4 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D5 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D6 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D7 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D8 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D9 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D10 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D11 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D12 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D13 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D14 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D15 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D16 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D17 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D18 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D19 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D20 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D21 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D22 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D23 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D24 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D25 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D26 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D27 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D28 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D29 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.064521 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-4.048303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587291 0.251769 -0.544851 2 1 0 0.739237 1.323166 -0.488907 3 1 0 0.251083 0.017758 -1.551477 4 6 0 1.877573 -0.476204 -0.257964 5 1 0 1.843087 -1.546214 -0.375695 6 6 0 2.994479 0.100937 0.131789 7 1 0 3.883565 -0.464790 0.335884 8 1 0 3.066504 1.165147 0.262533 9 6 0 -0.526221 -0.152838 0.459686 10 1 0 -0.209284 0.111621 1.461546 11 1 0 -0.650910 -1.231932 0.426525 12 6 0 -1.835720 0.520384 0.129444 13 1 0 -2.272648 0.247326 -0.816338 14 6 0 -2.440116 1.403392 0.895916 15 1 0 -2.033636 1.702452 1.844684 16 1 0 -3.366121 1.863938 0.608532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083564 0.000000 3 H 1.086780 1.752552 0.000000 4 C 1.508998 2.141699 2.136034 0.000000 5 H 2.199631 3.076466 2.522488 1.077019 0.000000 6 C 2.505024 2.639170 3.219708 1.316237 2.072764 7 H 3.486341 3.709968 4.121881 2.092078 2.416479 8 H 2.762721 2.450673 3.540300 2.092488 3.042295 9 C 1.553290 2.163285 2.162887 2.529389 2.872799 10 H 2.163285 2.484311 3.049435 2.767169 3.214980 11 H 2.162887 3.049435 2.507550 2.726330 2.638626 12 C 2.529389 2.767169 2.726330 3.864171 4.249660 13 H 2.872799 3.214980 2.638626 4.249660 4.511122 14 C 3.545031 3.468784 3.892591 4.848377 5.353783 15 H 3.831922 3.643945 4.426290 4.946234 5.523848 16 H 4.422539 4.283780 4.599802 5.807185 6.303466 6 7 8 9 10 6 C 0.000000 7 H 1.073395 0.000000 8 H 1.074627 1.824737 0.000000 9 C 3.545031 4.422539 3.831922 0.000000 10 H 3.468784 4.283780 3.643945 1.083564 0.000000 11 H 3.892591 4.599802 4.426290 1.086780 1.752552 12 C 4.848377 5.807185 4.946234 1.508998 2.141699 13 H 5.353783 6.303466 5.523848 2.199631 3.076466 14 C 5.640488 6.617604 5.548045 2.505024 2.639170 15 H 5.548045 6.479713 5.366873 2.762721 2.450673 16 H 6.617604 7.619400 6.479713 3.486341 3.709968 11 12 13 14 15 11 H 0.000000 12 C 2.136034 0.000000 13 H 2.522488 1.077019 0.000000 14 C 3.219708 1.316237 2.072764 0.000000 15 H 3.540300 2.092488 3.042295 1.074627 0.000000 16 H 4.121881 2.092078 2.416479 1.073395 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558234 -0.310543 0.539956 2 1 0 -0.450196 0.573102 1.157702 3 1 0 -0.425262 -1.179137 1.179451 4 6 0 -1.930101 -0.346760 -0.087534 5 1 0 -2.159409 -1.235174 -0.651545 6 6 0 -2.820243 0.619103 -0.002464 7 1 0 -3.779442 0.549527 -0.479194 8 1 0 -2.626670 1.520881 0.549033 9 6 0 0.558234 -0.310543 -0.539956 10 1 0 0.450196 0.573102 -1.157702 11 1 0 0.425262 -1.179137 -1.179451 12 6 0 1.930101 -0.346760 0.087534 13 1 0 2.159409 -1.235174 0.651545 14 6 0 2.820243 0.619103 0.002464 15 1 0 2.626670 1.520881 -0.549033 16 1 0 3.779442 0.549527 0.479194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826419 1.4225603 1.3775742 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 213.2732095661 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: "\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000383 0.000000 Ang= -0.04 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=4722403. 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) = -231.692600901 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000274281 -0.000015377 0.000406836 2 1 0.000051327 0.000029662 -0.000046362 3 1 0.000111938 -0.000025653 -0.000066624 4 6 0.000063497 0.000034475 -0.000146903 5 1 -0.000011451 -0.000010327 -0.000027457 6 6 -0.000200650 0.000018341 0.000150487 7 1 -0.000030713 -0.000028888 -0.000013541 8 1 0.000010868 -0.000006563 -0.000127094 9 6 0.000358712 0.000255923 -0.000216358 10 1 -0.000046928 -0.000017131 0.000056285 11 1 -0.000127628 -0.000019049 0.000031226 12 6 -0.000087389 -0.000102541 0.000093009 13 1 -0.000003022 -0.000030910 -0.000005199 14 6 0.000227557 0.000058311 -0.000089794 15 1 -0.000052335 -0.000111579 0.000033543 16 1 0.000010500 -0.000028695 -0.000032055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406836 RMS 0.000124764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285119 RMS 0.000075771 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3441D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89258529D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268080 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R2 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R3 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R4 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R5 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R6 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R7 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R8 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R9 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R10 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R11 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R12 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R13 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R14 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R15 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 A1 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A2 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A3 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A4 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A5 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A6 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A7 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A8 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A9 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A10 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A11 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A12 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A13 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A14 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A15 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A16 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A17 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A18 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A19 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A20 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A23 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D2 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D3 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D4 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D5 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D6 -2.00704 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D7 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D8 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D9 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D10 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D11 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D12 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D13 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D14 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D15 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D16 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D17 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D18 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D19 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D20 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D21 -2.00704 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D22 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D23 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D24 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D25 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D26 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D27 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D28 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D29 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.009356 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587694 0.253227 -0.543381 2 1 0 0.741093 1.324456 -0.487367 3 1 0 0.251865 0.019708 -1.550289 4 6 0 1.877083 -0.476341 -0.257745 5 1 0 1.840733 -1.546484 -0.373867 6 6 0 2.994872 0.099821 0.130604 7 1 0 3.883289 -0.467018 0.334396 8 1 0 3.068985 1.164313 0.257582 9 6 0 -0.525516 -0.151138 0.460717 10 1 0 -0.209872 0.113943 1.462866 11 1 0 -0.650423 -1.230266 0.428200 12 6 0 -1.835284 0.520366 0.129103 13 1 0 -2.270153 0.247997 -0.817849 14 6 0 -2.441278 1.402318 0.895367 15 1 0 -2.037675 1.698849 1.846121 16 1 0 -3.367250 1.862162 0.606851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083606 0.000000 3 H 1.086820 1.752574 0.000000 4 C 1.508768 2.141511 2.134964 0.000000 5 H 2.199500 3.076425 2.522187 1.077039 0.000000 6 C 2.504454 2.638397 3.218059 1.316141 2.072884 7 H 3.485712 3.709187 4.120216 2.091788 2.416386 8 H 2.761960 2.449423 3.537610 2.092352 3.042327 9 C 1.552727 2.163456 2.162789 2.528720 2.871002 10 H 2.163456 2.484570 3.049785 2.768451 3.214901 11 H 2.162789 3.049785 2.508182 2.725291 2.636126 12 C 2.528720 2.768451 2.725291 3.863256 4.247111 13 H 2.871002 3.214901 2.636126 4.247111 4.507401 14 C 3.544726 3.470664 3.891769 4.848430 5.351823 15 H 3.833029 3.647861 4.426863 4.948033 5.522914 16 H 4.421911 4.285432 4.598466 5.806820 6.301092 6 7 8 9 10 6 C 0.000000 7 H 1.073370 0.000000 8 H 1.074597 1.824893 0.000000 9 C 3.544726 4.421911 3.833029 0.000000 10 H 3.470664 4.285432 3.647861 1.083606 0.000000 11 H 3.891769 4.598466 4.426863 1.086820 1.752574 12 C 4.848430 5.806820 4.948033 1.508768 2.141511 13 H 5.351823 6.301092 5.522914 2.199500 3.076425 14 C 5.642082 6.618856 5.552154 2.504454 2.638397 15 H 5.552154 6.483371 5.374678 2.761960 2.449423 16 H 6.618856 7.620343 6.483371 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558143 -0.308571 0.539644 2 1 0 -0.451600 0.575374 1.157294 3 1 0 -0.425529 -1.176863 1.179690 4 6 0 -1.929622 -0.346978 -0.088011 5 1 0 -2.156885 -1.235026 -0.653463 6 6 0 -2.821040 0.617537 -0.002496 7 1 0 -3.779842 0.546762 -0.479793 8 1 0 -2.629985 1.517829 0.552240 9 6 0 0.558143 -0.308571 -0.539644 10 1 0 0.451600 0.575374 -1.157294 11 1 0 0.425529 -1.176863 -1.179690 12 6 0 1.929622 -0.346978 0.088011 13 1 0 2.156885 -1.235026 0.653463 14 6 0 2.821040 0.617537 0.002496 15 1 0 2.629985 1.517829 -0.552240 16 1 0 3.779842 0.546762 0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 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 213.2974692094 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: "\\icnas3.cc.ic.ac.uk\ma4011\Desktop\Gauss\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692602200 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000095576 -0.000069103 0.000069329 2 1 -0.000005117 -0.000000728 -0.000011782 3 1 -0.000029999 0.000027554 -0.000039601 4 6 0.000044269 0.000035974 0.000115237 5 1 -0.000003997 0.000009032 -0.000007343 6 6 0.000004343 -0.000025181 -0.000106455 7 1 0.000012154 0.000003905 0.000019716 8 1 -0.000011782 -0.000013090 0.000038841 9 6 0.000076423 0.000014537 -0.000112537 10 1 0.000000363 -0.000012817 0.000001056 11 1 0.000024250 -0.000043933 0.000026631 12 6 0.000012993 0.000127164 0.000013942 13 1 0.000004725 -0.000006959 0.000008985 14 6 -0.000047643 -0.000098179 0.000008773 15 1 0.000017209 0.000028552 -0.000026598 16 1 -0.000002614 0.000023273 0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127164 RMS 0.000047060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120085 RMS 0.000024459 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 4 5 6 7 DE= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4996D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00519844D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042465 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R2 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R3 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R4 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R5 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R6 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R7 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R8 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R9 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R10 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R11 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R12 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R13 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R14 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R15 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 A1 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A2 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A3 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A4 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A5 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A6 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A7 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A8 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A9 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A10 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A11 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A12 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A13 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A14 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A15 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A16 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A17 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A18 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A19 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A20 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A23 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D2 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D3 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D4 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D5 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D6 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D7 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D8 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D9 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D10 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D11 1.13308 0.00003 -0.00022 0.00016 -0.00006 1.13302 D12 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D13 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D14 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D15 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D16 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D17 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D18 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D19 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D20 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D21 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D22 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D23 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D24 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D25 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D26 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D27 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D28 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D29 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5088 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5527 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.077 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3161 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0734 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.32 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.9966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6073 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.7614 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.367 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.5438 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.7489 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6988 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8563 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.809 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3343 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.9966 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.7614 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.367 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7007 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.32 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6073 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.809 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8563 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -174.9796 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 6.0863 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -56.549 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 124.5169 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 63.8484 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -115.0858 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -60.7509 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -177.915 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 61.1909 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -177.915 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 64.9209 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -55.9732 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 61.1909 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -55.9732 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -176.8672 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.1325 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.0947 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.2396 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.9876 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) 63.8484 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) -115.0858 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.9796 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0863 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.549 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.5169 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0947 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1325 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587694 0.253227 -0.543381 2 1 0 0.741093 1.324456 -0.487367 3 1 0 0.251865 0.019708 -1.550289 4 6 0 1.877083 -0.476341 -0.257745 5 1 0 1.840733 -1.546484 -0.373867 6 6 0 2.994872 0.099821 0.130604 7 1 0 3.883289 -0.467018 0.334396 8 1 0 3.068985 1.164313 0.257582 9 6 0 -0.525516 -0.151138 0.460717 10 1 0 -0.209872 0.113943 1.462866 11 1 0 -0.650423 -1.230266 0.428200 12 6 0 -1.835284 0.520366 0.129103 13 1 0 -2.270153 0.247997 -0.817849 14 6 0 -2.441278 1.402318 0.895367 15 1 0 -2.037675 1.698849 1.846121 16 1 0 -3.367250 1.862162 0.606851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083606 0.000000 3 H 1.086820 1.752574 0.000000 4 C 1.508768 2.141511 2.134964 0.000000 5 H 2.199500 3.076425 2.522187 1.077039 0.000000 6 C 2.504454 2.638397 3.218059 1.316141 2.072884 7 H 3.485712 3.709187 4.120216 2.091788 2.416386 8 H 2.761960 2.449423 3.537610 2.092352 3.042327 9 C 1.552727 2.163456 2.162789 2.528720 2.871002 10 H 2.163456 2.484570 3.049785 2.768451 3.214901 11 H 2.162789 3.049785 2.508182 2.725291 2.636126 12 C 2.528720 2.768451 2.725291 3.863256 4.247111 13 H 2.871002 3.214901 2.636126 4.247111 4.507401 14 C 3.544726 3.470664 3.891769 4.848430 5.351823 15 H 3.833029 3.647861 4.426863 4.948033 5.522914 16 H 4.421911 4.285432 4.598466 5.806820 6.301092 6 7 8 9 10 6 C 0.000000 7 H 1.073370 0.000000 8 H 1.074597 1.824893 0.000000 9 C 3.544726 4.421911 3.833029 0.000000 10 H 3.470664 4.285432 3.647861 1.083606 0.000000 11 H 3.891769 4.598466 4.426863 1.086820 1.752574 12 C 4.848430 5.806820 4.948033 1.508768 2.141511 13 H 5.351823 6.301092 5.522914 2.199500 3.076425 14 C 5.642082 6.618856 5.552154 2.504454 2.638397 15 H 5.552154 6.483371 5.374678 2.761960 2.449423 16 H 6.618856 7.620343 6.483371 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558143 -0.308571 0.539644 2 1 0 -0.451600 0.575374 1.157294 3 1 0 -0.425529 -1.176863 1.179690 4 6 0 -1.929622 -0.346978 -0.088011 5 1 0 -2.156885 -1.235026 -0.653463 6 6 0 -2.821040 0.617537 -0.002496 7 1 0 -3.779842 0.546762 -0.479793 8 1 0 -2.629985 1.517829 0.552240 9 6 0 0.558143 -0.308571 -0.539644 10 1 0 0.451600 0.575374 -1.157294 11 1 0 0.425529 -1.176863 -1.179690 12 6 0 1.929622 -0.346978 0.088011 13 1 0 2.156885 -1.235026 0.653463 14 6 0 2.821040 0.617537 0.002496 15 1 0 2.629985 1.517829 -0.552240 16 1 0 3.779842 0.546762 0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464790 0.389217 0.385486 0.272528 -0.040283 -0.079812 2 H 0.389217 0.487981 -0.022494 -0.047366 0.002133 0.001733 3 H 0.385486 -0.022494 0.512178 -0.048143 -0.000489 0.000972 4 C 0.272528 -0.047366 -0.048143 5.269596 0.397897 0.545254 5 H -0.040283 0.002133 -0.000489 0.397897 0.460041 -0.040744 6 C -0.079812 0.001733 0.000972 0.545254 -0.040744 5.194416 7 H 0.002632 0.000057 -0.000062 -0.051333 -0.002132 0.396083 8 H -0.001869 0.002199 0.000058 -0.054727 0.002313 0.399771 9 C 0.233800 -0.042642 -0.050081 -0.081837 -0.000070 0.000816 10 H -0.042642 -0.001118 0.003072 0.000416 0.000190 0.000845 11 H -0.050081 0.003072 -0.000959 0.000341 0.001576 0.000193 12 C -0.081837 0.000416 0.000341 0.004569 -0.000063 -0.000035 13 H -0.000070 0.000190 0.001576 -0.000063 0.000002 0.000000 14 C 0.000816 0.000845 0.000193 -0.000035 0.000000 0.000000 15 H 0.000054 0.000054 0.000004 -0.000002 0.000000 0.000000 16 H -0.000068 -0.000009 0.000000 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.002632 -0.001869 0.233800 -0.042642 -0.050081 -0.081837 2 H 0.000057 0.002199 -0.042642 -0.001118 0.003072 0.000416 3 H -0.000062 0.000058 -0.050081 0.003072 -0.000959 0.000341 4 C -0.051333 -0.054727 -0.081837 0.000416 0.000341 0.004569 5 H -0.002132 0.002313 -0.000070 0.000190 0.001576 -0.000063 6 C 0.396083 0.399771 0.000816 0.000845 0.000193 -0.000035 7 H 0.466471 -0.021610 -0.000068 -0.000009 0.000000 0.000001 8 H -0.021610 0.468190 0.000054 0.000054 0.000004 -0.000002 9 C -0.000068 0.000054 5.464790 0.389217 0.385486 0.272528 10 H -0.000009 0.000054 0.389217 0.487981 -0.022494 -0.047366 11 H 0.000000 0.000004 0.385486 -0.022494 0.512178 -0.048143 12 C 0.000001 -0.000002 0.272528 -0.047366 -0.048143 5.269596 13 H 0.000000 0.000000 -0.040283 0.002133 -0.000489 0.397897 14 C 0.000000 0.000000 -0.079812 0.001733 0.000972 0.545254 15 H 0.000000 0.000000 -0.001869 0.002199 0.000058 -0.054727 16 H 0.000000 0.000000 0.002632 0.000057 -0.000062 -0.051333 13 14 15 16 1 C -0.000070 0.000816 0.000054 -0.000068 2 H 0.000190 0.000845 0.000054 -0.000009 3 H 0.001576 0.000193 0.000004 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.040283 -0.079812 -0.001869 0.002632 10 H 0.002133 0.001733 0.002199 0.000057 11 H -0.000489 0.000972 0.000058 -0.000062 12 C 0.397897 0.545254 -0.054727 -0.051333 13 H 0.460041 -0.040744 0.002313 -0.002132 14 C -0.040744 5.194416 0.399771 0.396083 15 H 0.002313 0.399771 0.468190 -0.021610 16 H -0.002132 0.396083 -0.021610 0.466471 Mulliken charges: 1 1 C -0.452661 2 H 0.225730 3 H 0.218351 4 C -0.207093 5 H 0.219629 6 C -0.419491 7 H 0.209971 8 H 0.205564 9 C -0.452661 10 H 0.225730 11 H 0.218351 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.205564 16 H 0.209971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008580 4 C 0.012536 6 C -0.003956 9 C -0.008580 12 C 0.012536 14 C -0.003956 Electronic spatial extent (au): = 894.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2027 Z= 0.0000 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1938 YY= -37.1284 ZZ= -40.7065 XY= 0.0000 XZ= 1.8683 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1842 YY= 1.8812 ZZ= -1.6969 XY= 0.0000 XZ= 1.8683 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0850 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.7983 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7217 YYZ= 0.0000 XYZ= -5.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2037 YYYY= -120.6590 ZZZZ= -94.9234 XXXY= 0.0000 XXXZ= 41.5692 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2314 ZZZY= 0.0000 XXYY= -185.2246 XXZZ= -198.6905 YYZZ= -33.6515 XXYZ= 0.0000 YYXZ= -1.9408 ZZXY= 0.0000 N-N= 2.132974692094D+02 E-N=-9.647756495633D+02 KE= 2.312827645084D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|MA4011|27-Nov-20 14|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.5876944512,0.2532267741,-0.543381194|H,0.741093 3811,1.3244564228,-0.487367386|H,0.2518649772,0.0197075762,-1.55028942 73|C,1.8770833253,-0.4763406922,-0.2577445504|H,1.8407329134,-1.546484 0941,-0.3738674709|C,2.9948717988,0.099821112,0.1306036889|H,3.8832889 53,-0.4670182895,0.3343962201|H,3.0689849992,1.164313185,0.257581575|C ,-0.5255155041,-0.1511380326,0.4607169546|H,-0.2098720996,0.1139428726 ,1.4628661919|H,-0.6504226468,-1.2302662403,0.4281999041|C,-1.83528441 91,0.5203663081,0.1291027821|H,-2.2701532847,0.2479970029,-0.817848545 6|C,-2.4412781139,1.4023175731,0.8953673962|H,-2.0376748674,1.69884876 18,1.8461214112|H,-3.3672501939,1.86216228,0.6068506802||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6926022|RMSD=3.366e-009|RMSF=4.706e-005| Dipole=-0.021161,-0.0602882,-0.0477394|Quadrupole=-0.1235745,0.7100688 ,-0.5864943,-0.5251588,1.3379199,1.1022944|PG=C01 [X(C6H10)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 6 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 27 10:33:18 2014.