Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5132. 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 25-Nov-2013 ****************************************** %chk=H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- Anti_2_HF --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.92766 0.10832 0.01302 C -1.38854 0.10696 -0.03911 H -3.28279 1.11736 0.038 H -3.31434 -0.38451 -0.85444 H -1.03341 -0.90207 -0.06409 H -1.00185 0.59979 0.82836 C -0.91709 0.84855 -1.30377 C -0.68846 2.18364 -1.26078 H -0.77004 0.3097 -2.21641 H -0.36089 2.6989 -2.13948 H -0.8355 2.72249 -0.34814 C -3.39911 -0.63327 1.27768 C -3.58536 0.04922 2.43358 H -3.57963 -1.68738 1.24374 H -3.91292 -0.46604 3.31228 H -3.40484 1.10333 2.46752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 30.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -90.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 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 -2.927658 0.108324 0.013019 2 6 0 -1.388541 0.106963 -0.039107 3 1 0 -3.282790 1.117362 0.038004 4 1 0 -3.314344 -0.384507 -0.854444 5 1 0 -1.033408 -0.902074 -0.064092 6 1 0 -1.001855 0.599794 0.828356 7 6 0 -0.917088 0.848553 -1.303772 8 6 0 -0.688455 2.183636 -1.260780 9 1 0 -0.770038 0.309697 -2.216411 10 1 0 -0.360888 2.698896 -2.139476 11 1 0 -0.835504 2.722491 -0.348141 12 6 0 -3.399110 -0.633266 1.277684 13 6 0 -3.585356 0.049218 2.433580 14 1 0 -3.579628 -1.687382 1.243740 15 1 0 -3.912925 -0.466043 3.312275 16 1 0 -3.404838 1.103334 2.467524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.308098 2.509019 3.091012 3.695370 3.327561 9 H 3.109057 2.272510 3.471114 2.968226 2.483995 10 H 4.234691 3.490808 3.972428 4.458877 4.210284 11 H 3.367701 2.691159 2.952077 4.006797 3.641061 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.308098 2.640315 3.327561 3.695370 14 H 2.272510 3.109057 3.067328 2.483995 2.968226 15 H 3.490808 4.234692 3.691218 4.210284 4.458878 16 H 2.691159 3.367701 2.432624 3.641061 4.006797 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691219 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.661157 4.473243 5.657834 13 C 3.091012 4.661157 5.157138 5.442084 6.191190 14 H 3.471114 4.473243 5.442084 4.884134 6.406706 15 H 3.972429 5.657834 6.191190 6.406706 7.235703 16 H 2.952076 4.525095 4.737725 5.432428 5.747687 11 12 13 14 15 11 H 0.000000 12 C 4.525095 0.000000 13 C 4.737726 1.355200 0.000000 14 H 5.432429 1.070000 2.105120 0.000000 15 H 5.747687 2.105120 1.070000 2.425200 0.000000 16 H 4.141390 2.105120 1.070000 3.052261 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 6 0 -0.479485 -0.408222 -0.602490 3 1 0 0.306911 0.465430 1.195661 4 1 0 0.306911 -1.281873 1.195661 5 1 0 -0.306911 -1.281873 -1.195661 6 1 0 -0.306911 0.465430 -1.195661 7 6 0 -1.935208 -0.408222 -0.100026 8 6 0 -2.575726 0.765416 0.121059 9 1 0 -2.440929 -1.334869 0.074532 10 1 0 -3.587169 0.765416 0.470174 11 1 0 -2.070004 1.692063 -0.053500 12 6 0 1.935208 -0.408222 0.100026 13 6 0 2.575726 0.765416 -0.121059 14 1 0 2.440929 -1.334869 -0.074532 15 1 0 3.587170 0.765416 -0.470172 16 1 0 2.070004 1.692063 0.053499 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446144 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 214.4362343389 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682884866 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 0.228290 0.391887 0.386533 -0.046543 -0.045111 2 C 0.228290 5.465607 -0.045111 -0.046543 0.386533 0.391887 3 H 0.391887 -0.045111 0.477211 -0.021040 0.003062 -0.000947 4 H 0.386533 -0.046543 -0.021040 0.498327 -0.000972 0.003062 5 H -0.046543 0.386533 0.003062 -0.000972 0.498327 -0.021040 6 H -0.045111 0.391887 -0.000947 0.003062 -0.021040 0.477211 7 C -0.089798 0.272101 -0.000672 0.000140 -0.042695 -0.043478 8 C -0.000082 -0.089702 0.002427 0.000384 0.002638 -0.000172 9 H 0.001050 -0.030577 0.000086 0.000375 -0.001220 0.001545 10 H -0.000052 0.002488 -0.000018 -0.000002 -0.000053 0.000048 11 H 0.000286 -0.001864 0.000377 0.000007 0.000056 0.001525 12 C 0.272101 -0.089798 -0.043478 -0.042695 0.000140 -0.000672 13 C -0.089702 -0.000082 -0.000172 0.002638 0.000384 0.002427 14 H -0.030577 0.001050 0.001545 -0.001220 0.000375 0.000086 15 H 0.002488 -0.000052 0.000048 -0.000053 -0.000002 -0.000018 16 H -0.001864 0.000286 0.001525 0.000056 0.000007 0.000377 7 8 9 10 11 12 1 C -0.089798 -0.000082 0.001050 -0.000052 0.000286 0.272101 2 C 0.272101 -0.089702 -0.030577 0.002488 -0.001864 -0.089798 3 H -0.000672 0.002427 0.000086 -0.000018 0.000377 -0.043478 4 H 0.000140 0.000384 0.000375 -0.000002 0.000007 -0.042695 5 H -0.042695 0.002638 -0.001220 -0.000053 0.000056 0.000140 6 H -0.043478 -0.000172 0.001545 0.000048 0.001525 -0.000672 7 C 5.308190 0.526405 0.399335 -0.050294 -0.054391 0.005610 8 C 0.526405 5.223073 -0.039494 0.394232 0.400249 -0.000032 9 H 0.399335 -0.039494 0.445118 -0.001327 0.001986 -0.000047 10 H -0.050294 0.394232 -0.001327 0.462834 -0.018955 0.000001 11 H -0.054391 0.400249 0.001986 -0.018955 0.464464 -0.000012 12 C 0.005610 -0.000032 -0.000047 0.000001 -0.000012 5.308190 13 C -0.000032 -0.000003 0.000000 0.000000 0.000000 0.526405 14 H -0.000047 0.000000 0.000001 0.000000 0.000000 0.399335 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050294 16 H -0.000012 0.000000 0.000000 0.000000 0.000011 -0.054391 13 14 15 16 1 C -0.089702 -0.030577 0.002488 -0.001864 2 C -0.000082 0.001050 -0.000052 0.000286 3 H -0.000172 0.001545 0.000048 0.001525 4 H 0.002638 -0.001220 -0.000053 0.000056 5 H 0.000384 0.000375 -0.000002 0.000007 6 H 0.002427 0.000086 -0.000018 0.000377 7 C -0.000032 -0.000047 0.000001 -0.000012 8 C -0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000011 12 C 0.526405 0.399335 -0.050294 -0.054391 13 C 5.223073 -0.039494 0.394232 0.400249 14 H -0.039494 0.445118 -0.001327 0.001986 15 H 0.394232 -0.001327 0.462834 -0.018955 16 H 0.400249 0.001986 -0.018955 0.464464 Mulliken charges: 1 1 C -0.444512 2 C -0.444512 3 H 0.233269 4 H 0.221002 5 H 0.221002 6 H 0.233269 7 C -0.230364 8 C -0.419924 9 H 0.223168 10 H 0.211098 11 H 0.206262 12 C -0.230364 13 C -0.419924 14 H 0.223168 15 H 0.211098 16 H 0.206262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009759 2 C 0.009759 7 C -0.007196 8 C -0.002563 12 C -0.007196 13 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= 2.144362343389D+02 E-N=-9.669756333069D+02 KE= 2.311256365754D+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 0.000141258 -0.021791237 0.022712635 2 6 -0.000398587 0.009539150 -0.029993121 3 1 -0.003027900 0.007589136 -0.001233519 4 1 -0.004232729 -0.001952572 -0.009703325 5 1 0.003990353 -0.009583740 0.002848173 6 1 0.003238761 0.002447529 0.007197558 7 6 0.008862549 0.047803853 0.022651589 8 6 -0.007465760 -0.053400144 -0.009058039 9 1 -0.001609231 -0.003936544 -0.001222273 10 1 -0.000336032 0.005862975 0.000822445 11 1 0.002092835 0.004962570 0.000238285 12 6 -0.006954909 0.042995053 0.031303367 13 6 0.005635990 -0.033688976 -0.042692485 14 1 0.001463368 -0.003003233 -0.002901539 15 1 0.000533093 0.003511848 0.004748342 16 1 -0.001933060 0.002644333 0.004281906 ------------------------------------------------------------------- Cartesian Forces: Max 0.053400144 RMS 0.017229970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159444 RMS 0.008740240 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=-1.33308058D-02 EMin= 2.36824046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995694 RMS(Int)= 0.00213703 Iteration 2 RMS(Cart)= 0.00278570 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 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R2 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R3 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R4 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R5 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R6 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R7 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R8 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R9 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R10 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R11 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R12 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R13 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R14 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 A1 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A2 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A3 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A4 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A5 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A6 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A7 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A8 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A9 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A10 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A11 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A12 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A13 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A14 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A15 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A16 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A17 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A18 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A19 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A20 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A23 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 -3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D2 1.04720 0.00234 0.00000 0.02610 0.02604 1.07323 D3 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D4 -1.04720 -0.00299 0.00000 -0.04508 -0.04494 -1.09214 D5 3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D6 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D7 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D8 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D9 3.14159 0.00029 0.00000 -0.00363 -0.00371 3.13788 D10 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D11 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D12 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D13 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D14 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D15 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D16 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D17 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D18 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D19 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D20 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D21 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D22 -3.14159 0.00142 0.00000 0.04156 0.04177 -3.09982 D23 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D24 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 D25 -3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D26 3.14159 0.00142 0.00000 0.04157 0.04177 -3.09982 D27 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D28 0.00000 0.00054 0.00000 0.00704 0.00684 0.00683 D29 -3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.238532 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933738 0.124922 0.048716 2 6 0 -1.381291 0.146044 -0.041719 3 1 0 -3.303007 1.140845 0.069884 4 1 0 -3.329358 -0.361267 -0.835840 5 1 0 -1.017339 -0.875106 -0.052861 6 1 0 -0.980334 0.638374 0.833354 7 6 0 -0.908391 0.875642 -1.291406 8 6 0 -0.640831 2.161788 -1.313770 9 1 0 -0.824747 0.302306 -2.195529 10 1 0 -0.345556 2.655444 -2.219325 11 1 0 -0.709566 2.754099 -0.421333 12 6 0 -3.406733 -0.609201 1.295715 13 6 0 -3.634605 -0.006265 2.440618 14 1 0 -3.524799 -1.674276 1.226254 15 1 0 -3.931067 -0.556429 3.312594 16 1 0 -3.531064 1.058075 2.532604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555223 0.000000 3 H 1.081160 2.166813 0.000000 4 H 1.084128 2.164015 1.754243 0.000000 5 H 2.164015 1.084128 3.050148 2.494499 0.000000 6 H 2.166813 1.081160 2.496032 3.050148 1.754243 7 C 2.541956 1.522388 2.767243 2.756550 2.147320 8 C 3.355982 2.495920 3.169228 3.717849 3.309739 9 H 3.084793 2.230036 3.460783 2.926117 2.452431 10 H 4.271562 3.480202 4.034974 4.462920 4.196385 11 H 3.475696 2.719793 3.093513 4.091532 3.660823 12 C 1.522388 2.541956 2.139177 2.147320 2.756550 13 C 2.495920 3.355982 2.654467 3.309739 3.717849 14 H 2.230036 3.084793 3.051440 2.452431 2.926117 15 H 3.480202 4.271562 3.713538 4.196385 4.462920 16 H 2.719793 3.475696 2.474641 3.660823 4.091532 6 7 8 9 10 6 H 0.000000 7 C 2.139177 0.000000 8 C 2.654467 1.313872 0.000000 9 H 3.051440 1.073847 2.066155 0.000000 10 H 3.713538 2.084590 1.072806 2.401552 0.000000 11 H 2.474641 2.079702 1.073314 3.028585 1.837120 12 C 2.767243 3.890972 4.705104 4.436923 5.690714 13 C 3.169229 4.705104 5.268640 5.429952 6.294252 14 H 3.460783 4.436922 5.429952 4.785996 6.381699 15 H 4.034974 5.690714 6.294252 6.381699 7.333086 16 H 3.093513 4.640555 4.936216 5.500053 5.939687 11 12 13 14 15 11 H 0.000000 12 C 4.640555 0.000000 13 C 4.936216 1.313872 0.000000 14 H 5.500053 1.073847 2.066155 0.000000 15 H 5.939687 2.084590 1.072806 2.401552 0.000000 16 H 4.423019 2.079702 1.073314 3.028585 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 6 0 -0.503989 -0.379564 -0.592178 3 1 0 0.337311 0.497802 1.201568 4 1 0 0.325094 -1.256397 1.204136 5 1 0 -0.325094 -1.256397 -1.204136 6 1 0 -0.337311 0.497802 -1.201568 7 6 0 -1.943133 -0.382196 -0.095666 8 6 0 -2.631805 0.716701 0.115085 9 1 0 -2.390168 -1.335275 0.116344 10 1 0 -3.632096 0.683830 0.501414 11 1 0 -2.209392 1.680391 -0.096742 12 6 0 1.943133 -0.382196 0.095666 13 6 0 2.631805 0.716701 -0.115085 14 1 0 2.390168 -1.335275 -0.116344 15 1 0 3.632096 0.683830 -0.501414 16 1 0 2.209392 1.680391 0.096742 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157660 1.5470399 1.4667871 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 214.6952577299 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: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690151391 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 -0.001356941 -0.005747271 0.004172945 2 6 0.001254598 0.000876930 -0.007067010 3 1 0.000823592 0.001675564 -0.001374232 4 1 -0.000677901 0.001135930 -0.000845802 5 1 0.000697123 -0.000221154 0.001389373 6 1 -0.000796390 -0.000380795 0.002143611 7 6 -0.003455763 -0.003201301 0.005072969 8 6 0.001015152 -0.000186177 -0.001094941 9 1 -0.001505220 -0.002204932 -0.000532664 10 1 0.000608763 0.002112864 0.001063139 11 1 0.000666694 0.002981104 -0.000544856 12 6 0.003447735 0.002817981 -0.005300738 13 6 -0.001040440 -0.001018795 0.000378925 14 1 0.001425950 -0.001567500 -0.001709013 15 1 -0.000523171 0.001961471 0.001357930 16 1 -0.000583784 0.000966081 0.002890364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007067010 RMS 0.002356901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280504 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=-2.12136069D-03 EMin= 2.34239401D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769547 RMS(Int)= 0.00641558 Iteration 2 RMS(Cart)= 0.01013200 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 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R2 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R3 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R4 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R5 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R6 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R7 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R8 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R9 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R10 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R11 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R12 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R13 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R14 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R15 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 A1 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A2 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A3 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A4 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A5 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A6 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A7 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A8 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A9 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A10 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A11 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A12 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A13 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A14 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A15 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A16 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A17 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A18 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A19 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A20 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A23 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 3.13214 0.00022 -0.00062 -0.02092 -0.02155 3.11059 D2 1.07323 0.00117 0.00171 -0.00507 -0.00340 1.06983 D3 -1.03604 0.00018 0.00073 -0.02183 -0.02111 -1.05715 D4 -1.09214 -0.00073 -0.00296 -0.03677 -0.03969 -1.13183 D5 3.13214 0.00022 -0.00062 -0.02092 -0.02155 3.11059 D6 1.02287 -0.00077 -0.00160 -0.03768 -0.03926 0.98361 D7 1.02287 -0.00077 -0.00160 -0.03768 -0.03926 0.98361 D8 -1.03604 0.00018 0.00073 -0.02183 -0.02111 -1.05715 D9 3.13788 -0.00081 -0.00024 -0.03859 -0.03882 3.09906 D10 1.59454 0.00072 0.00156 0.15300 0.15453 1.74906 D11 -1.51282 0.00051 0.00382 0.13651 0.14037 -1.37245 D12 -0.51371 0.00110 0.00065 0.15044 0.15106 -0.36265 D13 2.66212 0.00088 0.00291 0.13395 0.13690 2.79902 D14 -2.58343 0.00050 0.00228 0.14775 0.14997 -2.43346 D15 0.59240 0.00028 0.00453 0.13126 0.13581 0.72821 D16 1.59454 0.00072 0.00156 0.15300 0.15453 1.74906 D17 -1.51282 0.00051 0.00382 0.13651 0.14037 -1.37245 D18 -2.58343 0.00050 0.00228 0.14775 0.14997 -2.43346 D19 0.59240 0.00028 0.00453 0.13126 0.13581 0.72821 D20 -0.51371 0.00110 0.00065 0.15044 0.15106 -0.36265 D21 2.66212 0.00088 0.00291 0.13395 0.13690 2.79902 D22 -3.09982 -0.00041 0.00275 -0.02098 -0.01829 -3.11811 D23 0.04371 -0.00012 0.00288 -0.01078 -0.00795 0.03576 D24 0.00683 -0.00026 0.00045 -0.00466 -0.00415 0.00268 D25 -3.13282 0.00002 0.00058 0.00555 0.00618 -3.12664 D26 -3.09982 -0.00041 0.00275 -0.02098 -0.01829 -3.11811 D27 0.04371 -0.00012 0.00288 -0.01078 -0.00795 0.03576 D28 0.00683 -0.00026 0.00045 -0.00466 -0.00415 0.00268 D29 -3.13282 0.00002 0.00058 0.00555 0.00618 -3.12664 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.472917 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930610 0.142847 0.086667 2 6 0 -1.383160 0.188025 -0.044072 3 1 0 -3.309983 1.157843 0.119551 4 1 0 -3.339281 -0.332453 -0.800253 5 1 0 -1.005871 -0.830407 -0.044764 6 1 0 -0.971919 0.689885 0.824397 7 6 0 -0.961677 0.897436 -1.311527 8 6 0 -0.552739 2.146716 -1.360813 9 1 0 -1.029110 0.320951 -2.218092 10 1 0 -0.282059 2.620437 -2.285239 11 1 0 -0.460312 2.747858 -0.474008 12 6 0 -3.353176 -0.618113 1.323491 13 6 0 -3.723975 -0.052034 2.451508 14 1 0 -3.320407 -1.691525 1.249645 15 1 0 -3.996826 -0.629052 3.314552 16 1 0 -3.781321 1.016581 2.556914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553620 0.000000 3 H 1.084076 2.163323 0.000000 4 H 1.086071 2.160814 1.751537 0.000000 5 H 2.160814 1.086071 3.047797 2.502703 0.000000 6 H 2.163323 1.084076 2.486430 3.047797 1.751537 7 C 2.530029 1.512401 2.762306 2.725258 2.142914 8 C 3.430008 2.501975 3.282033 3.771647 3.286422 9 H 2.993215 2.206668 3.371549 2.788207 2.459577 10 H 4.333499 3.485956 4.134069 4.502372 4.177554 11 H 3.633566 2.754857 3.316787 4.228854 3.644977 12 C 1.512401 2.530029 2.146009 2.142914 2.725258 13 C 2.501975 3.430009 2.659551 3.286422 3.771648 14 H 2.206668 2.993215 3.065310 2.459577 2.788207 15 H 3.485956 4.333499 3.724618 4.177554 4.502373 16 H 2.754857 3.633566 2.486534 3.644977 4.228855 6 7 8 9 10 6 H 0.000000 7 C 2.146009 0.000000 8 C 2.659551 1.315431 0.000000 9 H 3.065310 1.076449 2.072504 0.000000 10 H 3.724618 2.092542 1.073426 2.418725 0.000000 11 H 2.486534 2.092096 1.075331 3.042241 1.824436 12 C 2.762306 3.867748 4.763634 4.338886 5.739591 13 C 3.282033 4.763634 5.424484 5.404311 6.436277 14 H 3.371549 4.338886 5.404311 4.617933 6.349803 15 H 4.134069 5.739591 6.436277 6.349803 7.464338 16 H 3.316788 4.788467 5.200916 5.555110 6.185761 11 12 13 14 15 11 H 0.000000 12 C 4.788467 0.000000 13 C 5.200916 1.315431 0.000000 14 H 5.555110 1.076449 2.072504 0.000000 15 H 6.185761 2.092542 1.073426 2.418725 0.000000 16 H 4.817977 2.092096 1.075331 3.042241 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 6 0 -0.522780 -0.346227 -0.574574 3 1 0 0.372354 0.536143 1.186143 4 1 0 0.347533 -1.215144 1.202124 5 1 0 -0.347533 -1.215145 -1.202124 6 1 0 -0.372354 0.536143 -1.186143 7 6 0 -1.933632 -0.376213 -0.030560 8 6 0 -2.711297 0.679799 0.071603 9 1 0 -2.288987 -1.335974 0.303091 10 1 0 -3.700713 0.619710 0.483535 11 1 0 -2.394496 1.651112 -0.263843 12 6 0 1.933632 -0.376213 0.030560 13 6 0 2.711297 0.679799 -0.071603 14 1 0 2.288987 -1.335974 -0.303091 15 1 0 3.700714 0.619710 -0.483535 16 1 0 2.394496 1.651112 0.263843 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352156 1.4970619 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 214.1378502851 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: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691741026 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 -0.000647292 -0.000246197 0.000093869 2 6 0.000640963 -0.000055261 -0.000273000 3 1 0.000697910 -0.000289525 0.000288627 4 1 -0.000657743 0.000209144 0.000478303 5 1 0.000672630 0.000499431 -0.000057248 6 1 -0.000701119 0.000136810 -0.000379375 7 6 0.000197177 -0.001860981 0.001230848 8 6 0.001419796 0.001015469 0.000216842 9 1 -0.001182933 0.000362046 -0.000200772 10 1 -0.000241200 -0.000056023 -0.000084127 11 1 -0.000282554 -0.000170831 -0.000253986 12 6 -0.000232133 0.000198030 -0.002219023 13 6 -0.001383371 0.000719459 0.000814085 14 1 0.001189712 -0.000040092 0.000392090 15 1 0.000237760 -0.000108110 -0.000013402 16 1 0.000272398 -0.000313368 -0.000033732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219023 RMS 0.000700346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119807 RMS 0.000402982 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=-9.50183753D-04 EMin= 1.63812880D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930248 RMS(Int)= 0.01547019 Iteration 2 RMS(Cart)= 0.02293616 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 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R2 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R3 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R4 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R5 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R6 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R7 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R8 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R9 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R10 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R11 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R12 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R13 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R14 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R15 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 A1 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A2 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A3 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A4 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A5 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A6 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A7 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A8 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A9 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A10 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A11 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A12 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A13 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A14 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A15 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A16 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A17 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A18 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A19 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A20 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A23 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 3.11059 0.00007 -0.01368 -0.00341 -0.01710 3.09350 D2 1.06983 -0.00012 -0.00216 -0.01377 -0.01596 1.05387 D3 -1.05715 -0.00020 -0.01340 -0.00873 -0.02214 -1.07929 D4 -1.13183 0.00025 -0.02520 0.00694 -0.01824 -1.15007 D5 3.11059 0.00007 -0.01368 -0.00341 -0.01710 3.09350 D6 0.98361 -0.00002 -0.02493 0.00163 -0.02328 0.96033 D7 0.98361 -0.00002 -0.02493 0.00163 -0.02328 0.96033 D8 -1.05715 -0.00020 -0.01340 -0.00873 -0.02214 -1.07929 D9 3.09906 -0.00029 -0.02465 -0.00368 -0.02832 3.07073 D10 1.74906 0.00029 0.09811 0.10859 0.20670 1.95576 D11 -1.37245 0.00058 0.08912 0.14547 0.23460 -1.13785 D12 -0.36265 0.00036 0.09591 0.10924 0.20514 -0.15751 D13 2.79902 0.00064 0.08692 0.14612 0.23305 3.03207 D14 -2.43346 0.00046 0.09522 0.11098 0.20619 -2.22726 D15 0.72821 0.00074 0.08623 0.14787 0.23410 0.96231 D16 1.74906 0.00029 0.09811 0.10859 0.20670 1.95576 D17 -1.37245 0.00058 0.08912 0.14547 0.23460 -1.13785 D18 -2.43346 0.00046 0.09522 0.11098 0.20619 -2.22726 D19 0.72821 0.00074 0.08623 0.14787 0.23410 0.96231 D20 -0.36265 0.00036 0.09591 0.10924 0.20514 -0.15750 D21 2.79902 0.00064 0.08692 0.14612 0.23304 3.03207 D22 -3.11811 0.00034 -0.01161 0.03377 0.02215 -3.09596 D23 0.03576 -0.00006 -0.00505 0.00838 0.00332 0.03908 D24 0.00268 0.00004 -0.00264 -0.00434 -0.00697 -0.00428 D25 -3.12664 -0.00036 0.00393 -0.02972 -0.02579 3.13076 D26 -3.11811 0.00034 -0.01161 0.03377 0.02215 -3.09596 D27 0.03576 -0.00006 -0.00505 0.00838 0.00332 0.03908 D28 0.00268 0.00004 -0.00264 -0.00434 -0.00697 -0.00428 D29 -3.12664 -0.00036 0.00393 -0.02972 -0.02579 3.13076 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.633744 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927534 0.161858 0.130881 2 6 0 -1.384829 0.236021 -0.048468 3 1 0 -3.322020 1.170098 0.184573 4 1 0 -3.358733 -0.312115 -0.746392 5 1 0 -0.984807 -0.774005 -0.053025 6 1 0 -0.958310 0.752455 0.803839 7 6 0 -1.020204 0.933654 -1.332828 8 6 0 -0.430787 2.108412 -1.408376 9 1 0 -1.316474 0.425259 -2.235241 10 1 0 -0.227257 2.585207 -2.348532 11 1 0 -0.128757 2.652388 -0.531453 12 6 0 -3.293956 -0.621335 1.364399 13 6 0 -3.847914 -0.108304 2.442872 14 1 0 -3.030308 -1.665687 1.344131 15 1 0 -4.053852 -0.699750 3.314900 16 1 0 -4.116684 0.930839 2.506679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554865 0.000000 3 H 1.083997 2.163220 0.000000 4 H 1.086366 2.164220 1.750714 0.000000 5 H 2.164220 1.086366 3.049353 2.515875 0.000000 6 H 2.163220 1.083997 2.478919 3.049353 1.750714 7 C 2.525078 1.506394 2.767086 2.713774 2.134303 8 C 3.520245 2.503077 3.431785 3.856169 3.232993 9 H 2.874618 2.196010 3.229939 2.632721 2.512032 10 H 4.394497 3.485533 4.242254 4.557135 4.138543 11 H 3.804547 2.765832 3.592605 4.389445 3.563971 12 C 1.506394 2.525078 2.145229 2.134303 2.713774 13 C 2.503077 3.520245 2.647790 3.232993 3.856169 14 H 2.196010 2.874618 3.077555 2.512032 2.632721 15 H 3.485533 4.394497 3.718986 4.138544 4.557134 16 H 2.765832 3.804547 2.465950 3.563971 4.389445 6 7 8 9 10 6 H 0.000000 7 C 2.145229 0.000000 8 C 2.647790 1.316501 0.000000 9 H 3.077555 1.077308 2.073922 0.000000 10 H 3.718986 2.094766 1.073617 2.421694 0.000000 11 H 2.465950 2.095454 1.075233 3.045271 1.820987 12 C 2.767086 3.855252 4.830893 4.238302 5.785534 13 C 3.431785 4.830893 5.605595 5.345804 6.581923 14 H 3.229939 4.238302 5.345804 4.485665 6.289909 15 H 4.242253 5.785534 6.581923 6.289909 7.583419 16 H 3.592605 4.932545 5.504558 5.530153 6.437208 11 12 13 14 15 11 H 0.000000 12 C 4.932545 0.000000 13 C 5.504558 1.316501 0.000000 14 H 5.530153 1.077308 2.073922 0.000000 15 H 6.437208 2.094766 1.073617 2.421694 0.000000 16 H 5.300711 2.095454 1.075233 3.045271 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 6 0 -0.549507 -0.307935 -0.549948 3 1 0 0.431520 0.578983 1.161917 4 1 0 0.400597 -1.171192 1.192446 5 1 0 -0.400597 -1.171191 -1.192447 6 1 0 -0.431520 0.578983 -1.161917 7 6 0 -1.926744 -0.357705 0.058299 8 6 0 -2.802755 0.624097 0.015367 9 1 0 -2.162143 -1.260954 0.596185 10 1 0 -3.758654 0.557403 0.499580 11 1 0 -2.602342 1.545013 -0.502198 12 6 0 1.926744 -0.357705 -0.058299 13 6 0 2.802755 0.624097 -0.015367 14 1 0 2.162143 -1.260953 -0.596186 15 1 0 3.758654 0.557404 -0.499580 16 1 0 2.602341 1.545013 0.502199 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994504 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 213.5415067996 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: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692481296 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 0.000184902 0.000671005 -0.001844808 2 6 -0.000197995 -0.001293569 0.001474858 3 1 -0.000059627 -0.000393496 0.000626814 4 1 -0.000000618 -0.000217182 -0.000294779 5 1 -0.000011561 -0.000362569 -0.000049728 6 1 0.000058935 0.000360575 -0.000646375 7 6 -0.001326130 0.002310049 -0.000757233 8 6 0.000216557 0.000764734 0.000108654 9 1 0.000677881 0.000046248 0.000023252 10 1 0.000329252 -0.000981640 -0.000314393 11 1 -0.000346075 -0.000827199 0.000154162 12 6 0.001383045 0.000397255 0.002365992 13 6 -0.000190636 0.000467370 0.000623505 14 1 -0.000675595 0.000063542 0.000041983 15 1 -0.000365327 -0.000734662 -0.000705480 16 1 0.000322993 -0.000270461 -0.000806424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365992 RMS 0.000799634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168907 RMS 0.000477041 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=-5.46051075D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981688 RMS(Int)= 0.00116237 Iteration 2 RMS(Cart)= 0.00222024 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 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R2 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R3 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R4 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R5 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R6 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R7 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R8 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R9 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R10 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R11 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R12 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R13 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R14 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R15 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 A1 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A2 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A3 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A4 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A5 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A6 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A7 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A8 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A9 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A10 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A11 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A12 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A13 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A14 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A15 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A16 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A17 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A18 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A19 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A20 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A23 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 3.09350 -0.00017 0.00086 0.00931 0.01016 3.10366 D2 1.05387 -0.00040 0.00080 0.00533 0.00613 1.06000 D3 -1.07929 0.00003 0.00111 0.01162 0.01273 -1.06656 D4 -1.15007 0.00006 0.00092 0.01328 0.01420 -1.13587 D5 3.09350 -0.00017 0.00086 0.00931 0.01016 3.10366 D6 0.96033 0.00026 0.00117 0.01559 0.01676 0.97710 D7 0.96033 0.00026 0.00117 0.01559 0.01676 0.97710 D8 -1.07929 0.00003 0.00111 0.01162 0.01273 -1.06656 D9 3.07073 0.00046 0.00142 0.01790 0.01933 3.09006 D10 1.95576 0.00044 -0.01038 0.08744 0.07708 2.03284 D11 -1.13785 -0.00026 -0.01178 0.04229 0.03049 -1.10736 D12 -0.15751 0.00034 -0.01030 0.08929 0.07900 -0.07851 D13 3.03207 -0.00036 -0.01170 0.04413 0.03242 3.06448 D14 -2.22726 0.00042 -0.01035 0.08972 0.07938 -2.14789 D15 0.96231 -0.00028 -0.01176 0.04456 0.03279 0.99510 D16 1.95576 0.00044 -0.01038 0.08744 0.07708 2.03284 D17 -1.13785 -0.00026 -0.01178 0.04229 0.03049 -1.10736 D18 -2.22726 0.00042 -0.01035 0.08972 0.07938 -2.14789 D19 0.96231 -0.00028 -0.01176 0.04457 0.03280 0.99510 D20 -0.15750 0.00034 -0.01030 0.08928 0.07900 -0.07851 D21 3.03207 -0.00036 -0.01170 0.04413 0.03242 3.06448 D22 -3.09596 -0.00101 -0.00111 -0.04343 -0.04452 -3.14048 D23 0.03908 -0.00032 -0.00017 -0.02375 -0.02389 0.01519 D24 -0.00428 -0.00027 0.00035 0.00362 0.00395 -0.00033 D25 3.13076 0.00042 0.00129 0.02330 0.02457 -3.12785 D26 -3.09596 -0.00101 -0.00111 -0.04343 -0.04452 -3.14048 D27 0.03908 -0.00032 -0.00017 -0.02375 -0.02389 0.01519 D28 -0.00428 -0.00027 0.00035 0.00362 0.00395 -0.00033 D29 3.13076 0.00042 0.00130 0.02330 0.02457 -3.12785 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.165688 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924913 0.158251 0.147761 2 6 0 -1.387249 0.249201 -0.059661 3 1 0 -3.330900 1.161106 0.206189 4 1 0 -3.366914 -0.326816 -0.718639 5 1 0 -0.976576 -0.756912 -0.079357 6 1 0 -0.949316 0.766864 0.785441 7 6 0 -1.051463 0.963474 -1.344468 8 6 0 -0.401095 2.104276 -1.422003 9 1 0 -1.384215 0.477256 -2.246055 10 1 0 -0.187522 2.573166 -2.363779 11 1 0 -0.042515 2.612897 -0.545932 12 6 0 -3.262007 -0.618283 1.395572 13 6 0 -3.877966 -0.121322 2.446306 14 1 0 -2.961197 -1.652450 1.393709 15 1 0 -4.094217 -0.717654 3.312352 16 1 0 -4.204362 0.901943 2.480520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554254 0.000000 3 H 1.083493 2.163337 0.000000 4 H 1.086878 2.164514 1.752288 0.000000 5 H 2.164514 1.086878 3.050111 2.511450 0.000000 6 H 2.163337 1.083493 2.482520 3.050111 1.752288 7 C 2.526845 1.507870 2.763952 2.723569 2.136784 8 C 3.552580 2.503953 3.482002 3.898847 3.212519 9 H 2.864589 2.198258 3.204799 2.628808 2.526643 10 H 4.430909 3.485558 4.298776 4.607050 4.114682 11 H 3.848989 2.762577 3.672446 4.441100 3.527858 12 C 1.507870 2.526845 2.141403 2.136784 2.723569 13 C 2.503953 3.552580 2.638565 3.212519 3.898847 14 H 2.198258 2.864589 3.076196 2.526643 2.628808 15 H 3.485558 4.430909 3.709534 4.114682 4.607050 16 H 2.762577 3.848989 2.450037 3.527858 4.441100 6 7 8 9 10 6 H 0.000000 7 C 2.141403 0.000000 8 C 2.638565 1.315453 0.000000 9 H 3.076196 1.077028 2.071902 0.000000 10 H 3.709534 2.092007 1.073505 2.416354 0.000000 11 H 2.450037 2.091945 1.074605 3.041635 1.824054 12 C 2.763952 3.859571 4.851378 4.241198 5.811241 13 C 3.482002 4.851378 5.657360 5.347461 6.634497 14 H 3.204799 4.241198 5.347461 4.502266 6.298239 15 H 4.298776 5.811241 6.634497 6.298239 7.636113 16 H 3.672447 4.957327 5.580334 5.520335 6.511161 11 12 13 14 15 11 H 0.000000 12 C 4.957327 0.000000 13 C 5.580334 1.315453 0.000000 14 H 5.520335 1.077028 2.071902 0.000000 15 H 6.511161 2.092007 1.073505 2.416354 0.000000 16 H 5.422891 2.091945 1.074605 3.041635 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 6 0 -0.561058 -0.305564 -0.537718 3 1 0 0.455709 0.578936 1.154580 4 1 0 0.430812 -1.172998 1.179511 5 1 0 -0.430812 -1.172998 -1.179511 6 1 0 -0.455709 0.578936 -1.154580 7 6 0 -1.927222 -0.341782 0.099427 8 6 0 -2.828680 0.610921 -0.001318 9 1 0 -2.148185 -1.226204 0.672980 10 1 0 -3.788572 0.536786 0.473574 11 1 0 -2.649851 1.502034 -0.574654 12 6 0 1.927222 -0.341782 -0.099427 13 6 0 2.828680 0.610921 0.001318 14 1 0 2.148185 -1.226204 -0.672979 15 1 0 3.788573 0.536786 -0.473574 16 1 0 2.649851 1.502034 0.574654 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403174 1.4171879 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 213.2787504035 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: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.001759117 0.000399295 0.000273096 2 6 -0.001740521 0.000485091 0.000252428 3 1 -0.000169309 0.000035341 0.000077175 4 1 0.000003272 -0.000288408 0.000239897 5 1 -0.000007800 0.000072992 -0.000367897 6 1 0.000171721 0.000079384 -0.000009002 7 6 0.001344261 -0.001437525 -0.000540708 8 6 0.001041340 0.000688894 -0.000004380 9 1 -0.000541317 0.000255513 0.000004596 10 1 -0.000437405 0.000038345 0.000013128 11 1 -0.000395223 0.000158725 0.000097249 12 6 -0.001398019 -0.001119602 -0.000978808 13 6 -0.001019376 0.000357491 0.000626161 14 1 0.000548996 0.000109269 0.000212172 15 1 0.000438564 0.000016265 0.000019325 16 1 0.000401698 0.000148929 0.000085570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759117 RMS 0.000644600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935560 RMS 0.000328100 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 6.8020D-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=-2.05701650D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775215 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025551 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 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R2 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R3 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R4 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R5 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R6 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R7 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R8 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R9 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R10 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R11 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R12 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R13 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R14 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R15 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 A1 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A2 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A3 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A4 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A5 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A6 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A7 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A8 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A9 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A10 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A11 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A12 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A13 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A14 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A15 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A16 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A17 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A18 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A19 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A20 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A23 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 3.10366 0.00010 -0.00294 0.00584 0.00290 3.10656 D2 1.06000 0.00005 -0.00164 0.00397 0.00234 1.06234 D3 -1.06656 -0.00007 -0.00367 0.00483 0.00116 -1.06540 D4 -1.13587 0.00014 -0.00425 0.00772 0.00346 -1.13241 D5 3.10366 0.00010 -0.00294 0.00584 0.00290 3.10656 D6 0.97710 -0.00002 -0.00498 0.00670 0.00172 0.97882 D7 0.97710 -0.00002 -0.00498 0.00670 0.00172 0.97882 D8 -1.06656 -0.00007 -0.00367 0.00483 0.00116 -1.06540 D9 3.09006 -0.00019 -0.00570 0.00569 -0.00002 3.09004 D10 2.03284 -0.00020 -0.03065 0.00486 -0.02579 2.00704 D11 -1.10736 0.00026 -0.01590 0.00595 -0.00995 -1.11730 D12 -0.07851 -0.00043 -0.03125 0.00302 -0.02823 -0.10674 D13 3.06448 0.00002 -0.01650 0.00411 -0.01238 3.05210 D14 -2.14789 -0.00015 -0.03140 0.00469 -0.02672 -2.17460 D15 0.99510 0.00030 -0.01665 0.00578 -0.01087 0.98423 D16 2.03284 -0.00020 -0.03065 0.00486 -0.02579 2.00704 D17 -1.10736 0.00026 -0.01590 0.00595 -0.00995 -1.11730 D18 -2.14789 -0.00015 -0.03140 0.00469 -0.02672 -2.17460 D19 0.99510 0.00030 -0.01665 0.00578 -0.01087 0.98423 D20 -0.07851 -0.00043 -0.03125 0.00302 -0.02823 -0.10674 D21 3.06448 0.00002 -0.01650 0.00411 -0.01238 3.05210 D22 -3.14048 0.00058 0.01420 -0.00073 0.01347 -3.12701 D23 0.01519 -0.00013 0.00783 -0.00766 0.00017 0.01535 D24 -0.00033 0.00011 -0.00114 -0.00186 -0.00299 -0.00333 D25 -3.12785 -0.00060 -0.00750 -0.00880 -0.01629 3.13904 D26 -3.14048 0.00058 0.01420 -0.00073 0.01347 -3.12701 D27 0.01519 -0.00013 0.00783 -0.00766 0.00017 0.01535 D28 -0.00033 0.00011 -0.00114 -0.00186 -0.00299 -0.00333 D29 -3.12785 -0.00060 -0.00750 -0.00880 -0.01629 3.13904 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.065943 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-4.048293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925046 0.154831 0.141602 2 6 0 -1.387335 0.242155 -0.059719 3 1 0 -3.330128 1.158283 0.197320 4 1 0 -3.363617 -0.330925 -0.726032 5 1 0 -0.980135 -0.765264 -0.079368 6 1 0 -0.950339 0.757752 0.787219 7 6 0 -1.040534 0.955540 -1.343420 8 6 0 -0.409293 2.108334 -1.414694 9 1 0 -1.360743 0.466053 -2.247764 10 1 0 -0.197587 2.581477 -2.354637 11 1 0 -0.076770 2.627452 -0.534484 12 6 0 -3.273155 -0.620813 1.388306 13 6 0 -3.869513 -0.113221 2.446222 14 1 0 -2.985033 -1.658573 1.385123 15 1 0 -4.083731 -0.705970 3.315092 16 1 0 -4.169467 0.917882 2.487192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553290 0.000000 3 H 1.083564 2.163285 0.000000 4 H 1.086780 2.162887 1.752552 0.000000 5 H 2.162887 1.086780 3.049435 2.507550 0.000000 6 H 2.163285 1.083564 2.484311 3.049435 1.752552 7 C 2.529389 1.508998 2.767169 2.726330 2.136034 8 C 3.545031 2.505024 3.468784 3.892591 3.219708 9 H 2.872799 2.199631 3.214980 2.638626 2.522488 10 H 4.422538 3.486341 4.283780 4.599802 4.121881 11 H 3.831922 2.762721 3.643945 4.426290 3.540300 12 C 1.508998 2.529389 2.141699 2.136034 2.726330 13 C 2.505024 3.545031 2.639170 3.219708 3.892591 14 H 2.199631 2.872799 3.076466 2.522488 2.638626 15 H 3.486341 4.422538 3.709968 4.121881 4.599802 16 H 2.762721 3.831922 2.450673 3.540300 4.426290 6 7 8 9 10 6 H 0.000000 7 C 2.141699 0.000000 8 C 2.639170 1.316237 0.000000 9 H 3.076466 1.077019 2.072764 0.000000 10 H 3.709968 2.092078 1.073395 2.416479 0.000000 11 H 2.450673 2.092488 1.074627 3.042295 1.824737 12 C 2.767169 3.864171 4.848377 4.249660 5.807185 13 C 3.468784 4.848377 5.640488 5.353783 6.617604 14 H 3.214980 4.249660 5.353783 4.511122 6.303466 15 H 4.283780 5.807185 6.617604 6.303466 7.619399 16 H 3.643945 4.946234 5.548045 5.523848 6.479713 11 12 13 14 15 11 H 0.000000 12 C 4.946234 0.000000 13 C 5.548045 1.316237 0.000000 14 H 5.523848 1.077019 2.072764 0.000000 15 H 6.479713 2.092078 1.073395 2.416479 0.000000 16 H 5.366873 2.092488 1.074627 3.042295 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 6 0 -0.558234 -0.310543 -0.539956 3 1 0 0.450196 0.573102 1.157702 4 1 0 0.425262 -1.179137 1.179451 5 1 0 -0.425262 -1.179137 -1.179451 6 1 0 -0.450196 0.573102 -1.157702 7 6 0 -1.930101 -0.346760 0.087534 8 6 0 -2.820243 0.619103 0.002464 9 1 0 -2.159409 -1.235174 0.651545 10 1 0 -3.779442 0.549527 0.479194 11 1 0 -2.626670 1.520881 -0.549033 12 6 0 1.930101 -0.346760 -0.087534 13 6 0 2.820243 0.619103 -0.002464 14 1 0 2.159409 -1.235174 -0.651545 15 1 0 3.779442 0.549527 -0.479194 16 1 0 2.626670 1.520881 0.549033 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826412 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 213.2732100647 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: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.000465426 0.000150274 0.000042184 2 6 -0.000459681 0.000123258 0.000120357 3 1 -0.000074537 0.000006310 0.000008246 4 1 -0.000108155 -0.000060464 0.000047681 5 1 0.000107088 0.000009630 -0.000077888 6 1 0.000074837 0.000007940 0.000000222 7 6 0.000154092 -0.000055294 -0.000000542 8 6 -0.000223391 -0.000004885 0.000115382 9 1 0.000008279 -0.000030254 -0.000002786 10 1 -0.000020027 -0.000038403 -0.000009238 11 1 0.000092860 -0.000087168 -0.000009595 12 6 -0.000155716 -0.000022099 -0.000045447 13 6 0.000225217 0.000092040 -0.000063595 14 1 -0.000009263 -0.000016638 -0.000025078 15 1 0.000018652 -0.000027074 -0.000029670 16 1 -0.000095680 -0.000047173 -0.000070233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465426 RMS 0.000124763 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 0.000075770 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=-9.89241874D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268086 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 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R2 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R3 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R4 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R5 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R6 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R7 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R8 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R9 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R10 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R11 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R12 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R13 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R14 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R15 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 A1 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A2 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A3 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A4 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A5 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A6 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A7 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A8 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A9 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A10 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A11 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A12 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A13 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A14 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A15 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A16 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A17 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A18 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A19 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A20 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A23 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 3.10656 0.00003 -0.00091 -0.00044 -0.00136 3.10520 D2 1.06234 -0.00003 -0.00066 -0.00137 -0.00204 1.06030 D3 -1.06540 -0.00005 -0.00086 -0.00172 -0.00258 -1.06798 D4 -1.13241 0.00008 -0.00116 0.00049 -0.00068 -1.13308 D5 3.10656 0.00003 -0.00091 -0.00044 -0.00136 3.10520 D6 0.97882 0.00001 -0.00111 -0.00079 -0.00190 0.97692 D7 0.97882 0.00001 -0.00111 -0.00079 -0.00190 0.97692 D8 -1.06540 -0.00005 -0.00086 -0.00172 -0.00258 -1.06798 D9 3.09004 -0.00007 -0.00106 -0.00207 -0.00313 3.08692 D10 2.00704 0.00000 0.00120 0.00039 0.00158 2.00863 D11 -1.11730 0.00002 0.00159 0.00135 0.00294 -1.11436 D12 -0.10674 -0.00005 0.00138 -0.00087 0.00051 -0.10623 D13 3.05210 -0.00003 0.00178 0.00009 0.00187 3.05397 D14 -2.17460 0.00003 0.00120 0.00018 0.00137 -2.17323 D15 0.98423 0.00005 0.00160 0.00114 0.00273 0.98697 D16 2.00704 0.00000 0.00120 0.00039 0.00158 2.00863 D17 -1.11730 0.00002 0.00159 0.00135 0.00294 -1.11436 D18 -2.17460 0.00003 0.00120 0.00018 0.00137 -2.17323 D19 0.98423 0.00005 0.00160 0.00114 0.00273 0.98697 D20 -0.10674 -0.00005 0.00138 -0.00087 0.00051 -0.10623 D21 3.05210 -0.00003 0.00178 0.00009 0.00187 3.05397 D22 -3.12701 0.00001 0.00054 0.00002 0.00056 -3.12645 D23 0.01535 0.00012 0.00105 0.00270 0.00375 0.01911 D24 -0.00333 -0.00001 0.00012 -0.00098 -0.00086 -0.00418 D25 3.13904 0.00010 0.00063 0.00170 0.00234 3.14138 D26 -3.12701 0.00001 0.00054 0.00002 0.00056 -3.12645 D27 0.01535 0.00012 0.00105 0.00270 0.00375 0.01911 D28 -0.00333 -0.00001 0.00012 -0.00098 -0.00086 -0.00418 D29 3.13904 0.00010 0.00063 0.00170 0.00234 3.14138 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.009075 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924718 0.156603 0.142700 2 6 0 -1.387587 0.243975 -0.058683 3 1 0 -3.330588 1.159715 0.199604 4 1 0 -3.363885 -0.328833 -0.724861 5 1 0 -0.979780 -0.763245 -0.078096 6 1 0 -0.949793 0.760427 0.787375 7 6 0 -1.041041 0.955357 -1.343293 8 6 0 -0.408620 2.107316 -1.415841 9 1 0 -1.363579 0.465866 -2.246831 10 1 0 -0.197517 2.579444 -2.356401 11 1 0 -0.072074 2.625075 -0.536397 12 6 0 -3.272652 -0.620805 1.388075 13 6 0 -3.870238 -0.114693 2.445889 14 1 0 -2.982187 -1.657930 1.384459 15 1 0 -4.083897 -0.708489 3.314152 16 1 0 -4.174269 0.915213 2.486107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552727 0.000000 3 H 1.083606 2.163456 0.000000 4 H 1.086820 2.162789 1.752574 0.000000 5 H 2.162789 1.086820 3.049785 2.508182 0.000000 6 H 2.163456 1.083606 2.484570 3.049785 1.752574 7 C 2.528720 1.508768 2.768451 2.725291 2.134964 8 C 3.544726 2.504454 3.470664 3.891769 3.218059 9 H 2.871002 2.199500 3.214901 2.636126 2.522187 10 H 4.421911 3.485712 4.285432 4.598466 4.120216 11 H 3.833029 2.761960 3.647861 4.426863 3.537610 12 C 1.508768 2.528720 2.141511 2.134964 2.725291 13 C 2.504454 3.544726 2.638397 3.218059 3.891769 14 H 2.199500 2.871002 3.076425 2.522187 2.636126 15 H 3.485712 4.421911 3.709187 4.120216 4.598466 16 H 2.761960 3.833029 2.449423 3.537610 4.426863 6 7 8 9 10 6 H 0.000000 7 C 2.141511 0.000000 8 C 2.638397 1.316141 0.000000 9 H 3.076425 1.077039 2.072884 0.000000 10 H 3.709187 2.091788 1.073370 2.416386 0.000000 11 H 2.449423 2.092352 1.074597 3.042327 1.824893 12 C 2.768451 3.863256 4.848430 4.247111 5.806820 13 C 3.470664 4.848430 5.642082 5.351823 6.618856 14 H 3.214901 4.247111 5.351823 4.507401 6.301092 15 H 4.285432 5.806820 6.618856 6.301092 7.620343 16 H 3.647861 4.948033 5.552154 5.522914 6.483371 11 12 13 14 15 11 H 0.000000 12 C 4.948033 0.000000 13 C 5.552154 1.316141 0.000000 14 H 5.522914 1.077039 2.072884 0.000000 15 H 6.483371 2.091788 1.073370 2.416386 0.000000 16 H 5.374678 2.092352 1.074597 3.042327 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 6 0 -0.558143 -0.308571 -0.539644 3 1 0 0.451600 0.575374 1.157294 4 1 0 0.425529 -1.176863 1.179690 5 1 0 -0.425529 -1.176863 -1.179690 6 1 0 -0.451600 0.575374 -1.157294 7 6 0 -1.929622 -0.346978 0.088011 8 6 0 -2.821040 0.617537 0.002496 9 1 0 -2.156885 -1.235026 0.653463 10 1 0 -3.779842 0.546762 0.479793 11 1 0 -2.629985 1.517829 -0.552240 12 6 0 1.929622 -0.346978 -0.088011 13 6 0 2.821040 0.617537 -0.002496 14 1 0 2.156885 -1.235026 -0.653463 15 1 0 3.779842 0.546762 -0.479793 16 1 0 2.629985 1.517829 0.552240 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 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 213.2974694261 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: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.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 0.000131157 -0.000030070 -0.000024700 2 6 -0.000132460 -0.000031978 -0.000012170 3 1 -0.000005067 -0.000003630 -0.000011255 4 1 -0.000019017 0.000017796 -0.000050488 5 1 0.000018626 -0.000036421 0.000039421 6 1 0.000004744 -0.000011773 0.000002102 7 6 -0.000039741 0.000122070 0.000007252 8 6 0.000067811 -0.000082917 -0.000022616 9 1 0.000005826 -0.000004411 0.000009903 10 1 -0.000004741 0.000022806 -0.000003015 11 1 -0.000039030 0.000016175 -0.000005816 12 6 0.000043638 0.000063434 0.000102979 13 6 -0.000070755 -0.000057353 -0.000060735 14 1 -0.000005777 0.000006769 -0.000008502 15 1 0.000005389 0.000008097 0.000021378 16 1 0.000039398 0.000001406 0.000016263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132460 RMS 0.000047059 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=-1.00517956D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042466 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 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R2 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R3 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R4 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R5 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R6 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R7 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R8 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R9 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R10 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R11 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R12 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R13 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R14 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R15 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 A1 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A2 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A3 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A4 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A5 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A6 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A7 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A8 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A9 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A10 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A11 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A12 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A13 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A14 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A15 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A16 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A17 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A18 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A19 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A20 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A23 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 3.10520 -0.00001 0.00030 -0.00006 0.00025 3.10545 D2 1.06030 0.00001 0.00038 0.00005 0.00043 1.06073 D3 -1.06798 0.00002 0.00050 0.00004 0.00055 -1.06744 D4 -1.13308 -0.00003 0.00022 -0.00016 0.00007 -1.13302 D5 3.10520 -0.00001 0.00030 -0.00006 0.00025 3.10545 D6 0.97692 0.00000 0.00042 -0.00006 0.00036 0.97728 D7 0.97692 0.00000 0.00042 -0.00006 0.00036 0.97728 D8 -1.06798 0.00002 0.00050 0.00004 0.00055 -1.06744 D9 3.08692 0.00003 0.00062 0.00004 0.00066 3.08758 D10 2.00863 0.00000 0.00067 0.00019 0.00086 2.00949 D11 -1.11436 -0.00001 0.00029 -0.00012 0.00018 -1.11419 D12 -0.10623 0.00001 0.00084 0.00008 0.00093 -0.10530 D13 3.05397 -0.00001 0.00046 -0.00022 0.00024 3.05421 D14 -2.17323 0.00001 0.00072 0.00040 0.00112 -2.17211 D15 0.98697 0.00000 0.00033 0.00010 0.00044 0.98740 D16 2.00863 0.00000 0.00067 0.00019 0.00086 2.00949 D17 -1.11436 -0.00001 0.00029 -0.00012 0.00018 -1.11419 D18 -2.17323 0.00001 0.00072 0.00040 0.00112 -2.17211 D19 0.98697 0.00000 0.00033 0.00010 0.00044 0.98740 D20 -0.10623 0.00001 0.00084 0.00008 0.00093 -0.10530 D21 3.05397 -0.00001 0.00046 -0.00022 0.00024 3.05421 D22 -3.12645 0.00001 -0.00027 0.00034 0.00007 -3.12638 D23 0.01911 -0.00004 -0.00084 -0.00038 -0.00121 0.01789 D24 -0.00418 0.00002 0.00013 0.00065 0.00078 -0.00340 D25 3.14138 -0.00003 -0.00044 -0.00007 -0.00050 3.14087 D26 -3.12645 0.00001 -0.00027 0.00034 0.00007 -3.12638 D27 0.01911 -0.00004 -0.00084 -0.00038 -0.00121 0.01789 D28 -0.00418 0.00002 0.00013 0.00065 0.00078 -0.00340 D29 3.14138 -0.00003 -0.00044 -0.00007 -0.00050 3.14087 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688900D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9966 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7614 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.367 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7007 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.32 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.6073 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.7614 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9966 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.367 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7007 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.6073 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.32 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.7489 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5438 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6988 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8563 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.809 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3343 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.7489 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5438 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8563 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.809 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.915 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 60.7509 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -61.1909 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -64.9209 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.915 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 55.9732 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 55.9732 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -61.1909 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 176.8672 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 115.0858 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -63.8484 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.0863 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 174.9796 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -124.5169 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 56.549 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 115.0858 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -63.8484 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -124.5169 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 56.549 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -6.0863 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 174.9796 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.1325 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 1.0947 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2396 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9876 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.1325 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0947 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2396 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924718 0.156603 0.142700 2 6 0 -1.387587 0.243975 -0.058683 3 1 0 -3.330588 1.159715 0.199604 4 1 0 -3.363885 -0.328833 -0.724861 5 1 0 -0.979780 -0.763245 -0.078096 6 1 0 -0.949793 0.760427 0.787375 7 6 0 -1.041041 0.955357 -1.343293 8 6 0 -0.408620 2.107316 -1.415841 9 1 0 -1.363579 0.465866 -2.246831 10 1 0 -0.197517 2.579444 -2.356401 11 1 0 -0.072074 2.625075 -0.536397 12 6 0 -3.272652 -0.620805 1.388075 13 6 0 -3.870238 -0.114693 2.445889 14 1 0 -2.982187 -1.657930 1.384459 15 1 0 -4.083897 -0.708489 3.314152 16 1 0 -4.174269 0.915213 2.486107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552727 0.000000 3 H 1.083606 2.163456 0.000000 4 H 1.086820 2.162789 1.752574 0.000000 5 H 2.162789 1.086820 3.049785 2.508182 0.000000 6 H 2.163456 1.083606 2.484570 3.049785 1.752574 7 C 2.528720 1.508768 2.768451 2.725291 2.134964 8 C 3.544726 2.504454 3.470664 3.891769 3.218059 9 H 2.871002 2.199500 3.214901 2.636126 2.522187 10 H 4.421911 3.485712 4.285432 4.598466 4.120216 11 H 3.833029 2.761960 3.647861 4.426863 3.537610 12 C 1.508768 2.528720 2.141511 2.134964 2.725291 13 C 2.504454 3.544726 2.638397 3.218059 3.891769 14 H 2.199500 2.871002 3.076425 2.522187 2.636126 15 H 3.485712 4.421911 3.709187 4.120216 4.598466 16 H 2.761960 3.833029 2.449423 3.537610 4.426863 6 7 8 9 10 6 H 0.000000 7 C 2.141511 0.000000 8 C 2.638397 1.316141 0.000000 9 H 3.076425 1.077039 2.072884 0.000000 10 H 3.709187 2.091788 1.073370 2.416386 0.000000 11 H 2.449423 2.092352 1.074597 3.042327 1.824893 12 C 2.768451 3.863256 4.848430 4.247111 5.806820 13 C 3.470664 4.848430 5.642082 5.351823 6.618856 14 H 3.214901 4.247111 5.351823 4.507401 6.301092 15 H 4.285432 5.806820 6.618856 6.301092 7.620343 16 H 3.647861 4.948033 5.552154 5.522914 6.483371 11 12 13 14 15 11 H 0.000000 12 C 4.948033 0.000000 13 C 5.552154 1.316141 0.000000 14 H 5.522914 1.077039 2.072884 0.000000 15 H 6.483371 2.091788 1.073370 2.416386 0.000000 16 H 5.374678 2.092352 1.074597 3.042327 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 6 0 -0.558143 -0.308571 -0.539644 3 1 0 0.451600 0.575374 1.157294 4 1 0 0.425529 -1.176863 1.179690 5 1 0 -0.425529 -1.176863 -1.179690 6 1 0 -0.451600 0.575374 -1.157294 7 6 0 -1.929622 -0.346978 0.088011 8 6 0 -2.821040 0.617537 0.002496 9 1 0 -2.156885 -1.235026 0.653463 10 1 0 -3.779842 0.546762 0.479793 11 1 0 -2.629985 1.517829 -0.552240 12 6 0 1.929622 -0.346978 -0.088011 13 6 0 2.821040 0.617537 -0.002496 14 1 0 2.156885 -1.235026 -0.653463 15 1 0 3.779842 0.546762 -0.479793 16 1 0 2.629985 1.517829 0.552240 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 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 0.233800 0.389217 0.385486 -0.050081 -0.042642 2 C 0.233800 5.464790 -0.042642 -0.050081 0.385486 0.389217 3 H 0.389217 -0.042642 0.487981 -0.022494 0.003072 -0.001118 4 H 0.385486 -0.050081 -0.022494 0.512178 -0.000959 0.003072 5 H -0.050081 0.385486 0.003072 -0.000959 0.512178 -0.022494 6 H -0.042642 0.389217 -0.001118 0.003072 -0.022494 0.487981 7 C -0.081837 0.272528 0.000416 0.000341 -0.048143 -0.047366 8 C 0.000816 -0.079812 0.000845 0.000193 0.000972 0.001733 9 H -0.000070 -0.040283 0.000190 0.001576 -0.000489 0.002133 10 H -0.000068 0.002632 -0.000009 0.000000 -0.000062 0.000057 11 H 0.000054 -0.001869 0.000054 0.000004 0.000058 0.002199 12 C 0.272528 -0.081837 -0.047366 -0.048143 0.000341 0.000416 13 C -0.079812 0.000816 0.001733 0.000972 0.000193 0.000845 14 H -0.040283 -0.000070 0.002133 -0.000489 0.001576 0.000190 15 H 0.002632 -0.000068 0.000057 -0.000062 0.000000 -0.000009 16 H -0.001869 0.000054 0.002199 0.000058 0.000004 0.000054 7 8 9 10 11 12 1 C -0.081837 0.000816 -0.000070 -0.000068 0.000054 0.272528 2 C 0.272528 -0.079812 -0.040283 0.002632 -0.001869 -0.081837 3 H 0.000416 0.000845 0.000190 -0.000009 0.000054 -0.047366 4 H 0.000341 0.000193 0.001576 0.000000 0.000004 -0.048143 5 H -0.048143 0.000972 -0.000489 -0.000062 0.000058 0.000341 6 H -0.047366 0.001733 0.002133 0.000057 0.002199 0.000416 7 C 5.269596 0.545254 0.397897 -0.051333 -0.054727 0.004569 8 C 0.545254 5.194416 -0.040744 0.396083 0.399771 -0.000035 9 H 0.397897 -0.040744 0.460041 -0.002132 0.002313 -0.000063 10 H -0.051333 0.396083 -0.002132 0.466471 -0.021610 0.000001 11 H -0.054727 0.399771 0.002313 -0.021610 0.468190 -0.000002 12 C 0.004569 -0.000035 -0.000063 0.000001 -0.000002 5.269596 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545254 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397897 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051333 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054727 13 14 15 16 1 C -0.079812 -0.040283 0.002632 -0.001869 2 C 0.000816 -0.000070 -0.000068 0.000054 3 H 0.001733 0.002133 0.000057 0.002199 4 H 0.000972 -0.000489 -0.000062 0.000058 5 H 0.000193 0.001576 0.000000 0.000004 6 H 0.000845 0.000190 -0.000009 0.000054 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545254 0.397897 -0.051333 -0.054727 13 C 5.194416 -0.040744 0.396083 0.399771 14 H -0.040744 0.460041 -0.002132 0.002313 15 H 0.396083 -0.002132 0.466471 -0.021610 16 H 0.399771 0.002313 -0.021610 0.468190 Mulliken charges: 1 1 C -0.452661 2 C -0.452661 3 H 0.225730 4 H 0.218351 5 H 0.218351 6 H 0.225730 7 C -0.207093 8 C -0.419491 9 H 0.219629 10 H 0.209971 11 H 0.205564 12 C -0.207093 13 C -0.419491 14 H 0.219629 15 H 0.209971 16 H 0.205564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008580 2 C -0.008580 7 C 0.012536 8 C -0.003956 12 C 0.012536 13 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= 2.132974694261D+02 E-N=-9.647756500127D+02 KE= 2.312827645291D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RHF|3-21G|C6H10|SL4911|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Anti_2_HF||0,1|C,-2.9247182982 ,0.1566026301,0.14269965|C,-1.3875874434,0.2439753286,-0.0586834238|H, -3.3305877787,1.1597146022,0.1996037408|H,-3.3638853803,-0.3288328058, -0.7248610421|H,-0.9797800712,-0.763245179,-0.078095756|H,-0.949792930 1,0.7604274784,0.7873750143|C,-1.0410405571,0.9553571043,-1.3432930396 |C,-0.4086198381,2.1073157295,-1.4158409908|H,-1.363579231,0.465865905 4,-2.2468305076|H,-0.1975167038,2.5794437864,-2.3564014131|H,-0.072073 6578,2.6250750082,-0.5363971201|C,-3.2726523365,-0.6208047047,1.388075 2487|C,-3.8702380961,-0.1146934545,2.4458892717|H,-2.9821868735,-1.657 9303122,1.384459307|H,-4.0838973689,-0.7084887974,3.3141519907|H,-4.17 42688155,0.9152130505,2.48610664||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6926022|RMSD=3.366e-009|RMSF=4.706e-005|Dipole=-0.0014403,-0.06 85557,-0.0407375|Quadrupole=-2.1826103,1.2344121,0.9481981,0.160106,-0 .14282,0.2706379|PG=C01 [X(C6H10)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:34:05 2013.